Wall clock time and date at job start Mon Jan 13 2020 20:56:26 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 1.52998 * 1 3 3 C 1.52999 * 110.34601 * 2 1 4 4 O 1.44317 * 110.39596 * 122.29602 * 2 1 3 5 Xx 1.43471 * 104.66299 * 142.48130 * 4 2 1 6 5 C 1.56997 * 127.55216 * 140.38908 * 5 4 2 7 6 C 1.55161 * 111.03729 * 173.67287 * 6 5 4 8 7 C 1.54316 * 102.86211 * 206.21869 * 7 6 5 9 8 N 1.47021 * 107.27809 * 22.52548 * 8 7 6 10 9 C 1.34773 * 125.64778 * 180.96517 * 9 8 7 11 10 O 1.21532 * 120.00384 * 179.68800 * 10 9 8 12 11 C 1.48034 * 119.99753 * 359.69564 * 10 9 8 13 12 C 1.39407 * 119.59308 * 179.97438 * 12 10 9 14 13 C 1.38343 * 119.17996 * 179.76486 * 13 12 10 15 14 C 1.39700 * 118.38991 * 0.52403 * 14 13 12 16 15 C 1.48353 * 120.43811 * 179.73544 * 15 14 13 17 16 N 1.32904 * 126.66719 * 179.72059 * 16 15 14 18 17 N 1.28923 * 107.54891 * 179.97438 * 17 16 15 19 18 N 1.28735 * 109.12155 * 359.97438 * 18 17 16 20 19 N 1.28930 * 109.12178 * 0.02562 * 19 18 17 21 20 C 1.39715 * 119.11934 * 359.45445 * 15 14 13 22 21 N 1.31317 * 120.73391 * 0.30253 * 21 15 14 23 22 C 1.47425 * 108.70021 * 0.70595 * 9 8 7 24 23 O 1.43464 * 104.88842 * 320.65819 * 5 4 2 25 24 C 1.43960 * 104.85129 * 39.29047 * 24 5 4 26 25 C 1.52994 * 110.53049 * 217.70470 * 25 24 5 27 26 C 1.53008 * 110.31250 * 95.38834 * 25 24 5 28 27 H 1.08999 * 109.47340 * 299.14940 * 1 2 3 29 28 H 1.08994 * 109.47647 * 59.15617 * 1 2 3 30 29 H 1.09001 * 109.47092 * 179.15781 * 1 2 3 31 30 H 1.09003 * 109.47125 * 180.84552 * 3 2 1 32 31 H 1.08995 * 109.47353 * 300.84743 * 3 2 1 33 32 H 1.09009 * 109.47272 * 60.84835 * 3 2 1 34 33 H 1.09002 * 110.89292 * 297.57843 * 6 5 4 35 34 H 1.09001 * 110.71820 * 324.77505 * 7 6 5 36 35 H 1.08998 * 110.71634 * 87.87035 * 7 6 5 37 36 H 1.08999 * 109.98054 * 263.04087 * 8 7 6 38 37 H 1.08998 * 109.76808 * 141.88723 * 8 7 6 39 38 H 1.08001 * 120.41156 * 0.04475 * 13 12 10 40 39 H 1.08003 * 120.80714 * 180.25355 * 14 13 12 41 40 H 1.07999 * 119.62760 * 180.27838 * 21 15 14 42 41 H 1.08996 * 110.36961 * 94.93878 * 23 9 8 43 42 H 1.09009 * 110.36117 * 217.26070 * 23 9 8 44 43 H 1.09004 * 109.46829 * 175.40271 * 26 25 24 45 44 H 1.08993 * 109.47302 * 295.40427 * 26 25 24 46 45 H 1.08994 * 109.47100 * 55.40671 * 26 25 24 47 46 H 1.09000 * 109.47100 * 304.72485 * 27 25 24 48 47 H 1.08994 * 109.46706 * 64.72641 * 27 25 24 49 48 H 1.08992 * 109.46824 * 184.72394 * 27 25 24 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 2.0619 1.4345 0.0000 4 8 2.0329 -0.7227 1.1434 5 6 4.5598 -1.6287 1.3942 6 6 5.4917 -2.5648 0.5801 7 6 6.3934 -3.1835 1.6689 8 7 5.6718 -3.0777 2.9454 9 6 6.1313 -3.4890 4.1438 10 8 5.4478 -3.3458 5.1385 11 6 7.4686 -4.1151 4.2486 12 6 7.9357 -4.5370 5.4925 13 6 9.1847 -5.1255 5.5798 14 6 9.9369 -5.2639 4.4108 15 6 11.2844 -5.8830 4.4530 16 7 12.1000 -6.0800 3.4223 17 7 13.1692 -6.6411 3.8743 18 7 13.0552 -6.8024 5.1464 19 7 11.9111 -6.3477 5.5290 20 6 9.4009 -4.8169 3.2004 21 7 8.2089 -4.2677 3.1565 22 6 4.3650 -2.4416 2.6984 23 8 2.8275 -1.8609 -0.6586 24 6 2.0674 -0.7750 -1.2203 25 6 0.9090 -1.3109 -2.0639 26 6 2.9709 0.1237 -2.0670 27 1 -0.3634 0.5006 0.8975 28 1 -0.3634 0.5268 -0.8822 29 1 -0.3633 -1.0276 -0.0151 30 1 3.1517 1.4179 -0.0152 31 1 1.6942 1.9584 -0.8822 32 1 1.7189 1.9493 0.8976 33 1 5.0456 -0.6744 1.5975 34 1 4.9138 -3.3350 0.0692 35 1 6.0849 -1.9928 -0.1334 36 1 7.3343 -2.6365 1.7283 37 1 6.5853 -4.2312 1.4371 38 1 7.3282 -4.4101 6.3764 39 1 9.5707 -5.4656 6.5294 40 1 9.9735 -4.9240 2.2910 41 1 3.5939 -3.1996 2.5614 42 1 4.1040 -1.7785 3.5233 43 1 0.2981 -0.4783 -2.4129 44 1 1.3051 -1.8553 -2.9210 45 1 0.2983 -1.9808 -1.4586 46 1 3.8126 0.4643 -1.4639 47 1 3.3418 -0.4382 -2.9241 48 1 2.4019 0.9853 -2.4161 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 REAL300019970581.mol2 49 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 20:56:26 Heat of formation + Delta-G solvation = 168.444547 kcal Electronic energy + Delta-G solvation = -33378.521015 eV Core-core repulsion = 28705.661346 eV Total energy + Delta-G solvation = -4672.859668 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 358.189 amu Computer time = 4.99 seconds Orbital eigenvalues (eV) -41.42710 -40.82584 -39.32898 -38.51565 -37.73104 -33.24409 -33.17766 -31.87995 -31.72422 -30.97213 -30.94003 -29.73658 -29.28353 -28.90609 -28.70996 -25.79436 -25.25625 -23.49639 -23.35764 -22.32783 -21.44300 -20.75176 -20.52393 -20.03228 -17.92496 -17.82207 -16.92022 -16.46859 -15.93248 -15.82692 -15.55441 -15.49004 -15.19196 -14.69703 -14.52291 -14.37253 -14.19486 -13.78956 -13.57771 -13.54467 -13.16737 -13.14886 -12.99611 -12.84067 -12.79608 -12.60236 -12.45262 -12.31320 -12.25680 -12.22319 -11.90515 -11.71803 -11.62602 -11.48572 -11.19344 -11.05984 -10.67133 -10.47872 -9.99846 -9.56795 -9.42275 -9.26310 -9.24632 -9.15968 -8.94409 -8.77794 -8.75445 -8.35307 -7.65580 -4.75232 -1.59501 0.64027 1.40198 2.37912 2.53325 3.34945 3.56745 3.71730 3.92115 3.99976 4.09467 4.17880 4.45290 4.47468 4.64926 4.67000 4.75476 4.78181 4.85955 4.90452 4.96198 4.98526 5.11406 5.21133 5.23058 5.23701 5.24293 5.26749 5.32535 5.35751 5.42846 5.45010 5.46870 5.48557 5.49928 5.69892 5.71956 5.73262 5.81409 5.87716 5.89091 6.07336 6.13831 6.28441 6.33939 6.64814 6.71564 6.87309 7.07226 7.19089 7.51109 7.55812 7.63287 7.95084 8.15105 10.92716 Molecular weight = 358.19amu Principal moments of inertia in cm(-1) A = 0.022290 B = 0.001861 C = 0.001764 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1255.873307 B =15041.399060 C =15871.342936 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.145 4.145 2 C 0.148 3.852 3 C -0.153 4.153 4 O -0.533 6.533 5 C 0.280 3.720 6 C -0.169 4.169 7 C 0.122 3.878 8 N -0.611 5.611 9 C 0.604 3.396 10 O -0.523 6.523 11 C 0.041 3.959 12 C -0.098 4.098 13 C -0.074 4.074 14 C 0.038 3.962 15 C 0.069 3.931 16 N -0.360 5.360 17 N -0.182 5.182 18 N -0.182 5.182 19 N -0.360 5.360 20 C 0.110 3.890 21 N -0.457 5.457 22 C 0.073 3.927 23 O -0.532 6.532 24 C 0.149 3.851 25 C -0.145 4.145 26 C -0.153 4.153 27 H 0.064 0.936 28 H 0.059 0.941 29 H 0.066 0.934 30 H 0.061 0.939 31 H 0.059 0.941 32 H 0.064 0.936 33 H 0.157 0.843 34 H 0.128 0.872 35 H 0.115 0.885 36 H 0.100 0.900 37 H 0.104 0.896 38 H 0.146 0.854 39 H 0.150 0.850 40 H 0.172 0.828 41 H 0.109 0.891 42 H 0.115 0.885 43 H 0.059 0.941 44 H 0.064 0.936 45 H 0.066 0.934 46 H 0.061 0.939 47 H 0.064 0.936 48 H 0.059 0.941 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.748 15.393 -11.266 28.185 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 -0.202 4.202 2 C 0.088 3.912 3 C -0.210 4.210 4 O -0.469 6.469 5 C 0.257 3.743 6 C -0.206 4.206 7 C 0.001 3.999 8 N -0.349 5.349 9 C 0.393 3.607 10 O -0.397 6.397 11 C -0.096 4.096 12 C -0.119 4.119 13 C -0.102 4.102 14 C 0.032 3.968 15 C -0.208 4.208 16 N -0.226 5.226 17 N -0.172 5.172 18 N -0.173 5.173 19 N -0.226 5.226 20 C -0.053 4.053 21 N -0.168 5.168 22 C -0.048 4.048 23 O -0.468 6.468 24 C 0.089 3.911 25 C -0.202 4.202 26 C -0.210 4.210 27 H 0.083 0.917 28 H 0.078 0.922 29 H 0.085 0.915 30 H 0.080 0.920 31 H 0.078 0.922 32 H 0.083 0.917 33 H 0.174 0.826 34 H 0.146 0.854 35 H 0.134 0.866 36 H 0.118 0.882 37 H 0.122 0.878 38 H 0.164 0.836 39 H 0.167 0.833 40 H 0.189 0.811 41 H 0.127 0.873 42 H 0.133 0.867 43 H 0.078 0.922 44 H 0.083 0.917 45 H 0.085 0.915 46 H 0.080 0.920 47 H 0.083 0.917 48 H 0.078 0.922 Dipole moment (debyes) X Y Z Total from point charges -20.056 14.808 -10.960 27.233 hybrid contribution -0.898 0.238 0.276 0.969 sum -20.954 15.046 -10.684 27.921 Atomic orbital electron populations 1.22412 0.93470 1.02781 1.01523 1.23194 0.91581 0.88860 0.87609 1.22511 1.01922 0.94901 1.01703 1.95015 1.70794 1.58384 1.22689 1.33814 0.55049 1.00366 0.85097 1.23908 0.95436 1.01425 0.99841 1.22454 0.94055 1.04282 0.79154 1.48325 1.17086 1.61242 1.08222 1.17655 0.84977 0.77108 0.80926 1.90819 1.57843 1.55856 1.35223 1.20521 0.94421 1.03773 0.90908 1.21910 0.95865 0.96139 0.97987 1.21688 0.92697 0.96333 0.99461 1.18883 0.90613 0.93251 0.94084 1.23528 0.97213 1.10431 0.89633 1.74898 1.00545 1.17967 1.29224 1.77992 1.17227 1.16839 1.05189 1.78002 1.11894 1.20369 1.07044 1.74917 1.03243 1.16107 1.28380 1.22853 0.90468 0.94034 0.97936 1.67604 1.06230 1.13094 1.29894 1.22673 0.87856 0.98952 0.95347 1.94957 1.70550 1.39581 1.41699 1.23120 0.92251 0.90524 0.85190 1.22421 0.97930 1.00983 0.98885 1.22520 0.99748 0.99551 0.99206 0.91718 0.92187 0.91481 0.91956 0.92175 0.91729 0.82612 0.85383 0.86626 0.88230 0.87788 0.83600 0.83252 0.81074 0.87343 0.86745 0.92177 0.91739 0.91525 0.91974 0.91736 0.92202 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 56. 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 -1.42 7.78 37.16 0.29 -1.13 16 2 C 0.15 1.71 1.57 -89.98 -0.14 1.57 16 3 C -0.15 -1.34 7.79 37.16 0.29 -1.05 16 4 O -0.53 -8.01 14.24 -59.50 -0.85 -8.85 16 5 C 0.28 1.96 7.55 -24.58 -0.19 1.78 16 6 C -0.17 -0.97 6.47 -24.90 -0.16 -1.13 16 7 C 0.12 0.93 5.39 -3.07 -0.02 0.91 16 8 N -0.61 -6.12 3.33 -171.57 -0.57 -6.69 16 9 C 0.60 8.11 7.84 -12.24 -0.10 8.01 16 10 O -0.52 -8.27 16.56 5.34 0.09 -8.19 16 11 C 0.04 0.60 6.72 -82.99 -0.56 0.04 16 12 C -0.10 -1.45 9.62 -39.11 -0.38 -1.83 16 13 C -0.07 -1.27 9.82 -39.00 -0.38 -1.65 16 14 C 0.04 0.74 5.90 -104.64 -0.62 0.13 16 15 C 0.07 1.74 7.94 -156.40 -1.24 0.50 16 16 N -0.36 -9.77 12.17 32.13 0.39 -9.38 16 17 N -0.18 -5.29 13.45 60.35 0.81 -4.48 16 18 N -0.18 -5.33 13.45 60.35 0.81 -4.52 16 19 N -0.36 -9.92 12.22 32.13 0.39 -9.53 16 20 C 0.11 1.83 10.87 -17.22 -0.19 1.64 16 21 N -0.46 -6.49 6.81 -9.55 -0.07 -6.55 16 22 C 0.07 0.63 6.91 -2.53 -0.02 0.61 16 23 O -0.53 -7.66 13.65 -59.50 -0.81 -8.47 16 24 C 0.15 1.70 1.56 -89.98 -0.14 1.56 16 25 C -0.14 -1.40 7.78 37.15 0.29 -1.11 16 26 C -0.15 -1.31 7.78 37.16 0.29 -1.02 16 27 H 0.06 0.62 8.14 -51.93 -0.42 0.20 16 28 H 0.06 0.44 7.00 -51.93 -0.36 0.07 16 29 H 0.07 0.72 6.61 -51.93 -0.34 0.37 16 30 H 0.06 0.52 6.62 -51.93 -0.34 0.18 16 31 H 0.06 0.40 7.01 -51.93 -0.36 0.04 16 32 H 0.06 0.56 8.14 -51.92 -0.42 0.14 16 33 H 0.16 0.59 8.14 -51.93 -0.42 0.17 16 34 H 0.13 0.91 7.97 -51.93 -0.41 0.50 16 35 H 0.12 0.43 8.14 -51.93 -0.42 0.00 16 36 H 0.10 0.74 7.42 -51.93 -0.39 0.36 16 37 H 0.10 0.89 7.52 -51.93 -0.39 0.50 16 38 H 0.15 1.93 7.63 -52.49 -0.40 1.53 16 39 H 0.15 2.53 7.95 -52.48 -0.42 2.11 16 40 H 0.17 2.77 7.89 -52.49 -0.41 2.35 16 41 H 0.11 1.05 8.14 -51.93 -0.42 0.63 16 42 H 0.11 1.02 8.04 -51.92 -0.42 0.60 16 43 H 0.06 0.44 6.90 -51.93 -0.36 0.08 16 44 H 0.06 0.60 8.14 -51.93 -0.42 0.18 16 45 H 0.07 0.71 6.72 -51.93 -0.35 0.36 16 46 H 0.06 0.51 6.73 -51.93 -0.35 0.16 16 47 H 0.06 0.54 8.14 -51.93 -0.42 0.12 16 48 H 0.06 0.40 6.91 -51.93 -0.36 0.04 16 LS Contribution 391.07 15.07 5.89 5.89 Total: -1.00 -36.75 391.07 -5.50 -42.25 By element: Atomic # 1 Polarization: 19.32 SS G_CDS: -8.63 Total: 10.69 kcal Atomic # 6 Polarization: 10.78 SS G_CDS: -2.97 Total: 7.82 kcal Atomic # 7 Polarization: -42.92 SS G_CDS: 1.77 Total: -41.15 kcal Atomic # 8 Polarization: -23.94 SS G_CDS: -1.57 Total: -25.51 kcal Total LS contribution 5.89 Total: 5.89 kcal Total: -36.75 -5.50 -42.25 kcal The number of atoms in the molecule is 48 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. REAL300019970581.mol2 49 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 210.692 kcal (2) G-P(sol) polarization free energy of solvation -36.748 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 173.944 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.499 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.248 kcal (6) G-S(sol) free energy of system = (1) + (5) 168.445 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.99 seconds