Wall clock time and date at job start Mon Jan 13 2020 20:59:50 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.52997 * 1 3 3 C 1.52992 * 110.35346 * 2 1 4 4 O 1.44324 * 110.39408 * 122.30045 * 2 1 3 5 Xx 1.43473 * 104.66088 * 142.47972 * 4 2 1 6 5 C 1.56994 * 127.55151 * 140.39312 * 5 4 2 7 6 C 1.52118 * 114.57436 * 111.25019 * 6 5 4 8 7 C 1.51971 * 115.35488 * 179.06847 * 6 5 4 9 8 C 1.52605 * 120.26882 * 150.90539 * 8 6 5 10 9 N 1.45538 * 110.78910 * 346.72012 * 9 8 6 11 10 C 1.34776 * 118.82904 * 219.80195 * 10 9 8 12 11 O 1.21282 * 119.99997 * 359.72800 * 11 10 9 13 12 C 1.50704 * 120.00199 * 179.72737 * 11 10 9 14 13 C 1.52998 * 109.47335 * 179.97438 * 13 11 10 15 14 C 1.52996 * 109.47009 * 180.02562 * 14 13 11 16 15 C 1.50707 * 109.47070 * 180.02562 * 15 14 13 17 16 N 1.32100 * 126.53443 * 269.68568 * 16 15 14 18 17 N 1.28941 * 107.64117 * 179.87467 * 17 16 15 19 18 N 1.28783 * 108.89353 * 0.39203 * 18 17 16 20 19 N 1.28941 * 108.89255 * 359.75519 * 19 18 17 21 20 C 1.45316 * 122.34039 * 39.52053 * 10 9 8 22 21 C 1.51269 * 114.34199 * 325.57817 * 6 5 4 23 22 O 1.43474 * 104.88919 * 320.65033 * 5 4 2 24 23 C 1.43956 * 104.84510 * 39.29866 * 23 5 4 25 24 C 1.53000 * 110.52709 * 217.70229 * 24 23 5 26 25 C 1.52996 * 110.21872 * 95.33842 * 24 23 5 27 26 H 1.09006 * 109.46744 * 299.15395 * 1 2 3 28 27 H 1.08998 * 109.47508 * 59.15066 * 1 2 3 29 28 H 1.08995 * 109.46982 * 179.15840 * 1 2 3 30 29 H 1.09001 * 109.47533 * 180.84777 * 3 2 1 31 30 H 1.09004 * 109.47368 * 300.84842 * 3 2 1 32 31 H 1.08997 * 109.47217 * 60.84720 * 3 2 1 33 32 H 1.08996 * 117.53985 * 213.85227 * 7 6 5 34 33 H 1.08999 * 117.53995 * 359.11237 * 7 6 5 35 34 H 1.08998 * 117.35718 * 2.01366 * 8 6 5 36 35 H 1.09006 * 109.21549 * 226.38023 * 9 8 6 37 36 H 1.08999 * 109.21266 * 107.05435 * 9 8 6 38 37 H 1.08999 * 109.46783 * 300.00324 * 13 11 10 39 38 H 1.09000 * 109.46654 * 59.99796 * 13 11 10 40 39 H 1.08999 * 109.47072 * 300.00256 * 14 13 11 41 40 H 1.09000 * 109.46910 * 60.00000 * 14 13 11 42 41 H 1.09007 * 109.47012 * 299.99621 * 15 14 13 43 42 H 1.09000 * 109.47532 * 60.00078 * 15 14 13 44 43 H 1.09001 * 108.97407 * 64.76082 * 21 10 9 45 44 H 1.09002 * 108.97243 * 183.53908 * 21 10 9 46 45 H 1.09001 * 108.78686 * 73.78427 * 22 6 5 47 46 H 1.09006 * 108.69622 * 315.52226 * 22 6 5 48 47 H 1.09006 * 109.47099 * 175.40229 * 25 24 23 49 48 H 1.08994 * 109.47540 * 295.40605 * 25 24 23 50 49 H 1.09002 * 109.47418 * 55.40782 * 25 24 23 51 50 H 1.08996 * 109.47533 * 304.77829 * 26 24 23 52 51 H 1.09006 * 109.46982 * 64.77541 * 26 24 23 53 52 H 1.09000 * 109.47440 * 184.77632 * 26 24 23 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0621 1.4344 0.0000 4 8 2.0329 -0.7229 1.1434 5 6 4.5597 -1.6290 1.3941 6 6 4.8412 -3.0681 1.7988 7 6 5.5976 -2.4274 0.6228 8 6 7.0857 -2.1774 0.8508 9 7 7.2942 -0.9446 1.5958 10 6 8.3186 -0.1407 1.2483 11 8 9.0501 -0.4520 0.3325 12 6 8.5550 1.1452 1.9978 13 6 9.7708 1.8630 1.4083 14 6 10.0112 3.1681 2.1697 15 6 11.2083 3.8755 1.5886 16 7 12.4656 3.7357 1.9690 17 7 13.1862 4.5065 1.2279 18 7 12.4179 5.1290 0.4028 19 7 11.1998 4.7579 0.6054 20 6 6.4335 -0.5468 2.6970 21 6 4.9758 -0.4778 2.2828 22 8 2.8274 -1.8611 -0.6588 23 6 2.0674 -0.7751 -1.2203 24 6 0.9088 -1.3110 -2.0639 25 6 2.9731 0.1227 -2.0654 26 1 -0.3633 0.5007 0.8975 27 1 -0.3634 0.5269 -0.8822 28 1 -0.3633 -1.0275 -0.0151 29 1 3.1519 1.4177 -0.0152 30 1 1.6944 1.9584 -0.8823 31 1 1.7191 1.9492 0.8975 32 1 5.3937 -3.2327 2.7238 33 1 4.0833 -3.8153 1.5633 34 1 5.3315 -2.7562 -0.3817 35 1 7.5889 -2.1034 -0.1133 36 1 7.5077 -3.0112 1.4118 37 1 7.6767 1.7844 1.9087 38 1 8.7385 0.9243 3.0493 39 1 10.6489 1.2236 1.4977 40 1 9.5877 2.0838 0.3567 41 1 9.1330 3.8078 2.0805 42 1 10.1944 2.9470 3.2211 43 1 6.5380 -1.2686 3.5071 44 1 6.7461 0.4343 3.0545 45 1 4.3555 -0.4842 3.1791 46 1 4.8070 0.4562 1.7467 47 1 0.2980 -0.4783 -2.4129 48 1 1.3049 -1.8554 -2.9210 49 1 0.2980 -1.9808 -1.4586 50 1 3.8148 0.4614 -1.4614 51 1 3.3441 -0.4393 -2.9227 52 1 2.4059 0.9855 -2.4146 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019974260.mol2 53 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 20:59:50 Heat of formation + Delta-G solvation = 141.544039 kcal Electronic energy + Delta-G solvation = -33865.213987 eV Core-core repulsion = 29330.216920 eV Total energy + Delta-G solvation = -4534.997068 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 349.225 amu Computer time = 8.23 seconds Orbital eigenvalues (eV) -41.23868 -40.96044 -38.91486 -38.44555 -35.30830 -34.65530 -33.12299 -32.49913 -30.90926 -30.47038 -30.39386 -29.22504 -28.84140 -28.01603 -26.20784 -25.73785 -25.04188 -22.66622 -22.26522 -21.99633 -20.53301 -20.30815 -19.38701 -18.33565 -17.84241 -17.47441 -16.60039 -16.28304 -15.92012 -15.50061 -15.42994 -15.10171 -14.97268 -14.63524 -14.52715 -14.11494 -13.81632 -13.55414 -13.50278 -13.37165 -13.10753 -13.08875 -12.77113 -12.59542 -12.51963 -12.31024 -12.23603 -12.16462 -12.04687 -11.97658 -11.56938 -11.48082 -11.43148 -11.22313 -11.12207 -11.00253 -10.98052 -10.92878 -10.55475 -10.06501 -9.82480 -9.44073 -9.14226 -8.88449 -8.83474 -8.28420 -8.27737 -8.25929 -7.56722 -4.66171 -1.55791 2.19848 2.34861 2.66414 3.28790 3.41218 3.58716 3.94798 4.02714 4.28758 4.34895 4.51159 4.51951 4.57069 4.61933 4.72270 4.73250 4.79121 4.84294 4.94830 4.96459 5.01482 5.03274 5.06826 5.10032 5.20265 5.26290 5.28823 5.29882 5.35276 5.37461 5.49144 5.50697 5.53199 5.56239 5.75816 5.78541 5.78909 5.86529 5.88427 5.94353 5.98587 6.08117 6.12787 6.28224 6.33958 6.49162 6.70459 6.71985 6.82427 7.25042 7.59176 7.80387 8.08451 8.18776 8.68249 11.43995 Molecular weight = 349.23amu Principal moments of inertia in cm(-1) A = 0.013190 B = 0.002366 C = 0.002182 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2122.257196 B =11830.636350 C =12828.257205 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.144 4.144 2 C 0.148 3.852 3 C -0.154 4.154 4 O -0.527 6.527 5 C 0.236 3.764 6 C -0.159 4.159 7 C -0.149 4.149 8 C 0.133 3.867 9 N -0.622 5.622 10 C 0.515 3.485 11 O -0.514 6.514 12 C -0.140 4.140 13 C -0.094 4.094 14 C 0.001 3.999 15 C 0.054 3.946 16 N -0.391 5.391 17 N -0.200 5.200 18 N -0.200 5.200 19 N -0.390 5.390 20 C 0.122 3.878 21 C -0.129 4.129 22 O -0.532 6.532 23 C 0.151 3.849 24 C -0.144 4.144 25 C -0.154 4.154 26 H 0.063 0.937 27 H 0.059 0.941 28 H 0.065 0.935 29 H 0.061 0.939 30 H 0.060 0.940 31 H 0.064 0.936 32 H 0.135 0.865 33 H 0.142 0.858 34 H 0.160 0.840 35 H 0.112 0.888 36 H 0.092 0.908 37 H 0.097 0.903 38 H 0.098 0.902 39 H 0.070 0.930 40 H 0.070 0.930 41 H 0.066 0.934 42 H 0.066 0.934 43 H 0.085 0.915 44 H 0.122 0.878 45 H 0.115 0.885 46 H 0.111 0.889 47 H 0.060 0.940 48 H 0.063 0.937 49 H 0.065 0.935 50 H 0.061 0.939 51 H 0.063 0.937 52 H 0.060 0.940 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -25.558 -17.618 4.104 31.311 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.201 4.201 2 C 0.087 3.913 3 C -0.211 4.211 4 O -0.463 6.463 5 C 0.231 3.769 6 C -0.195 4.195 7 C -0.167 4.167 8 C 0.010 3.990 9 N -0.357 5.357 10 C 0.304 3.696 11 O -0.387 6.387 12 C -0.180 4.180 13 C -0.134 4.134 14 C -0.040 4.040 15 C -0.228 4.228 16 N -0.256 5.256 17 N -0.191 5.191 18 N -0.191 5.191 19 N -0.255 5.255 20 C -0.003 4.003 21 C -0.166 4.166 22 O -0.468 6.468 23 C 0.090 3.910 24 C -0.201 4.201 25 C -0.211 4.211 26 H 0.082 0.918 27 H 0.078 0.922 28 H 0.084 0.916 29 H 0.080 0.920 30 H 0.079 0.921 31 H 0.083 0.917 32 H 0.152 0.848 33 H 0.159 0.841 34 H 0.177 0.823 35 H 0.130 0.870 36 H 0.110 0.890 37 H 0.116 0.884 38 H 0.116 0.884 39 H 0.089 0.911 40 H 0.089 0.911 41 H 0.085 0.915 42 H 0.085 0.915 43 H 0.103 0.897 44 H 0.140 0.860 45 H 0.133 0.867 46 H 0.129 0.871 47 H 0.079 0.921 48 H 0.082 0.918 49 H 0.084 0.916 50 H 0.080 0.920 51 H 0.082 0.918 52 H 0.078 0.922 Dipole moment (debyes) X Y Z Total from point charges -23.900 -17.677 3.590 29.943 hybrid contribution -1.559 -0.218 -0.159 1.582 sum -25.459 -17.895 3.432 31.308 Atomic orbital electron populations 1.22409 0.93526 1.02610 1.01541 1.23166 0.91396 0.88926 0.87764 1.22513 1.01988 0.94908 1.01726 1.95022 1.70341 1.58411 1.22550 1.33149 0.61725 0.91967 0.90028 1.24705 0.99308 0.95619 0.99854 1.24143 0.91571 1.00667 1.00327 1.21162 0.90950 0.87079 0.99787 1.47581 1.30921 1.22561 1.34599 1.21217 0.79309 0.85249 0.83786 1.90758 1.45194 1.73554 1.29205 1.21847 1.02042 0.93321 1.00797 1.21311 0.95676 0.95936 1.00430 1.19344 0.93186 0.93719 0.97767 1.25176 0.94447 1.03104 1.00098 1.74589 1.02149 1.22754 1.26074 1.77917 1.27038 1.08626 1.05566 1.77921 0.95548 1.23558 1.22113 1.74597 1.17234 1.15471 1.18197 1.21457 0.85234 1.04709 0.88854 1.21819 0.95733 0.99182 0.99896 1.94946 1.70801 1.39540 1.41529 1.23086 0.92152 0.90542 0.85182 1.22419 0.97915 1.00965 0.98836 1.22520 0.99797 0.99568 0.99220 0.91773 0.92170 0.91613 0.91983 0.92140 0.91747 0.84802 0.84072 0.82278 0.86958 0.88984 0.88433 0.88394 0.91143 0.91148 0.91515 0.91504 0.89709 0.86042 0.86686 0.87110 0.92134 0.91826 0.91633 0.91975 0.91846 0.92151 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 80. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C -0.14 -1.49 7.78 37.16 0.29 -1.20 16 2 C 0.15 1.85 1.57 -89.98 -0.14 1.71 16 3 C -0.15 -1.59 7.79 37.15 0.29 -1.30 16 4 O -0.53 -8.15 14.20 -59.50 -0.84 -8.99 16 5 C 0.24 1.79 6.28 -92.47 -0.58 1.20 16 6 C -0.16 -0.72 9.78 -26.76 -0.26 -0.99 16 7 C -0.15 -0.94 6.14 -90.93 -0.56 -1.50 16 8 C 0.13 0.87 6.22 -4.76 -0.03 0.84 16 9 N -0.62 -4.51 3.01 -176.41 -0.53 -5.04 16 10 C 0.51 5.87 7.63 -10.98 -0.08 5.79 16 11 O -0.51 -8.33 15.29 5.56 0.08 -8.24 16 12 C -0.14 -1.48 3.97 -27.88 -0.11 -1.59 16 13 C -0.09 -1.61 4.49 -26.73 -0.12 -1.73 16 14 C 0.00 0.01 5.84 -27.88 -0.16 -0.15 16 15 C 0.05 1.50 7.62 -156.72 -1.19 0.31 16 16 N -0.39 -11.94 12.43 32.44 0.40 -11.54 16 17 N -0.20 -6.49 13.47 60.35 0.81 -5.68 16 18 N -0.20 -6.50 13.47 60.35 0.81 -5.68 16 19 N -0.39 -11.96 12.43 32.44 0.40 -11.55 16 20 C 0.12 0.46 5.97 -5.34 -0.03 0.43 16 21 C -0.13 -0.65 6.03 -28.26 -0.17 -0.82 16 22 O -0.53 -8.29 13.88 -59.50 -0.83 -9.12 16 23 C 0.15 1.92 1.56 -89.98 -0.14 1.78 16 24 C -0.14 -1.53 7.79 37.16 0.29 -1.24 16 25 C -0.15 -1.70 7.78 37.16 0.29 -1.41 16 26 H 0.06 0.64 8.14 -51.93 -0.42 0.22 16 27 H 0.06 0.49 7.00 -51.93 -0.36 0.12 16 28 H 0.06 0.72 6.60 -51.93 -0.34 0.38 16 29 H 0.06 0.66 6.62 -51.93 -0.34 0.32 16 30 H 0.06 0.52 7.01 -51.93 -0.36 0.16 16 31 H 0.06 0.63 8.14 -51.93 -0.42 0.21 16 32 H 0.13 0.21 8.12 -51.93 -0.42 -0.21 16 33 H 0.14 0.73 8.14 -51.93 -0.42 0.31 16 34 H 0.16 1.22 7.97 -51.93 -0.41 0.80 16 35 H 0.11 0.98 7.01 -51.93 -0.36 0.61 16 36 H 0.09 0.43 8.12 -51.93 -0.42 0.00 16 37 H 0.10 0.80 7.66 -51.93 -0.40 0.40 16 38 H 0.10 0.76 7.79 -51.93 -0.40 0.35 16 39 H 0.07 1.36 8.10 -51.93 -0.42 0.94 16 40 H 0.07 1.38 8.10 -51.93 -0.42 0.96 16 41 H 0.07 1.17 8.14 -51.92 -0.42 0.75 16 42 H 0.07 1.16 8.14 -51.93 -0.42 0.74 16 43 H 0.08 0.12 8.14 -51.93 -0.42 -0.30 16 44 H 0.12 0.32 5.50 -51.93 -0.29 0.04 16 45 H 0.11 0.43 8.14 -51.93 -0.42 0.01 16 46 H 0.11 0.69 8.14 -51.93 -0.42 0.27 16 47 H 0.06 0.50 6.90 -51.93 -0.36 0.14 16 48 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 49 H 0.06 0.73 6.72 -51.93 -0.35 0.38 16 50 H 0.06 0.72 6.73 -51.93 -0.35 0.37 16 51 H 0.06 0.69 8.14 -51.93 -0.42 0.27 16 52 H 0.06 0.55 6.90 -51.93 -0.36 0.19 16 LS Contribution 406.68 15.07 6.13 6.13 Total: -1.00 -44.35 406.68 -6.59 -50.95 By element: Atomic # 1 Polarization: 19.26 SS G_CDS: -10.61 Total: 8.65 kcal Atomic # 6 Polarization: 2.55 SS G_CDS: -2.43 Total: 0.13 kcal Atomic # 7 Polarization: -41.40 SS G_CDS: 1.90 Total: -39.49 kcal Atomic # 8 Polarization: -24.77 SS G_CDS: -1.59 Total: -26.36 kcal Total LS contribution 6.13 Total: 6.13 kcal Total: -44.35 -6.59 -50.95 kcal The number of atoms in the molecule is 52 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300019974260.mol2 53 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 192.491 kcal (2) G-P(sol) polarization free energy of solvation -44.354 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 148.137 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.593 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.947 kcal (6) G-S(sol) free energy of system = (1) + (5) 141.544 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.23 seconds