Wall clock time and date at job start Fri Jan 17 2020 01:18:02 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= 0 * 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 O 2 2 C 1.21921 * 1 3 3 O 1.21925 * 120.00029 * 2 1 4 4 C 1.50700 * 120.00079 * 180.02562 * 2 1 3 5 5 N 1.46899 * 109.47319 * 210.00198 * 4 2 1 6 6 H 1.00895 * 109.47452 * 184.99831 * 5 4 2 7 7 H 1.00901 * 109.46426 * 304.99646 * 5 4 2 8 8 C 1.46896 * 109.47096 * 64.99379 * 5 4 2 9 9 C 1.50704 * 109.46921 * 180.02562 * 8 5 4 10 10 C 1.38374 * 119.87341 * 269.72778 * 9 8 5 11 11 C 1.37979 * 120.11634 * 179.76855 * 10 9 8 12 12 C 1.39393 * 119.87885 * 0.52343 * 11 10 9 13 Xx 1.56998 * 120.12309 * 179.70240 * 12 11 10 14 13 O 1.41993 * 120.00087 * 180.02562 * 13 12 11 15 14 O 1.42005 * 119.99804 * 0.03167 * 13 12 11 16 15 C 1.39392 * 119.75594 * 359.73003 * 12 11 10 17 16 C 1.37972 * 119.87548 * 359.97438 * 16 12 11 18 17 C 1.50696 * 109.47296 * 89.99659 * 4 2 1 19 18 C 1.38325 * 119.87826 * 260.00423 * 18 4 2 20 19 C 1.38018 * 120.11856 * 180.02562 * 19 18 4 21 20 C 1.39336 * 119.88184 * 359.97438 * 20 19 18 22 21 C 1.48385 * 120.12611 * 179.97438 * 21 20 19 23 22 C 1.39336 * 120.12611 * 180.02562 * 22 21 20 24 23 C 1.38018 * 119.88184 * 180.02562 * 23 22 21 25 24 C 1.38325 * 120.11852 * 359.97438 * 24 23 22 26 25 C 1.38323 * 120.24425 * 0.26101 * 25 24 23 27 26 C 1.38017 * 120.11916 * 359.48375 * 26 25 24 28 27 C 1.39348 * 119.75465 * 0.25348 * 21 20 19 29 28 C 1.38012 * 119.87390 * 359.49361 * 28 21 20 30 29 H 1.09008 * 109.46794 * 329.99794 * 4 2 1 31 30 H 1.09001 * 109.47671 * 300.00411 * 8 5 4 32 31 H 1.08997 * 109.47383 * 60.00597 * 8 5 4 33 32 H 1.07989 * 119.94189 * 0.02562 * 10 9 8 34 33 H 1.08007 * 120.05989 * 180.23625 * 11 10 9 35 34 H 0.96702 * 114.00146 * 179.97438 * 14 13 12 36 35 H 0.96705 * 113.99911 * 179.97438 * 15 13 12 37 36 H 1.07998 * 120.05843 * 180.02562 * 16 12 11 38 37 H 1.08006 * 119.93599 * 180.02562 * 17 16 12 39 38 H 1.07998 * 119.94059 * 359.97438 * 19 18 4 40 39 H 1.08004 * 120.06312 * 179.97438 * 20 19 18 41 40 H 1.08004 * 120.05503 * 0.02562 * 23 22 21 42 41 H 1.07997 * 119.94085 * 180.02562 * 24 23 22 43 42 H 1.08002 * 119.87397 * 179.97438 * 25 24 23 44 43 H 1.07998 * 119.93885 * 179.74853 * 26 25 24 45 44 H 1.08001 * 120.05836 * 180.24189 * 27 26 25 46 45 H 1.08003 * 120.05757 * 179.74578 * 28 21 20 47 46 H 1.08005 * 119.93908 * 180.25699 * 29 28 21 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 7 3.2563 -1.1298 0.6920 6 1 3.7959 -1.9793 0.6205 7 1 3.7667 -0.3703 0.2669 8 6 3.0110 -0.8232 2.1075 9 6 4.3278 -0.6427 2.8179 10 6 4.9489 -1.7309 3.4052 11 6 6.1569 -1.5723 4.0527 12 6 6.7462 -0.3110 4.1241 13 8 8.7150 1.1632 4.9370 14 8 8.7596 -1.2387 5.4644 15 6 6.1135 0.7825 3.5352 16 6 4.9087 0.6113 2.8849 17 6 2.2238 -1.7395 -1.4215 18 6 1.4139 -2.6988 -2.0022 19 6 1.6397 -3.1008 -3.3030 20 6 2.6855 -2.5381 -4.0319 21 6 2.9336 -2.9666 -5.4307 22 6 3.9797 -2.4043 -6.1593 23 6 4.2055 -2.8063 -7.4602 24 6 3.3959 -3.7660 -8.0406 25 6 2.3529 -4.3240 -7.3236 26 6 2.1214 -3.9332 -6.0203 27 6 3.5013 -1.5756 -3.4403 28 6 3.2631 -1.1773 -2.1406 29 1 1.3836 -2.0650 0.5130 30 1 2.4281 0.0946 2.1849 31 1 2.4595 -1.6436 2.5668 32 1 4.4893 -2.7067 3.3531 33 1 6.6428 -2.4230 4.5075 34 1 9.5564 1.1799 5.4132 35 1 9.5978 -1.0247 5.8966 36 1 6.5659 1.7618 3.5871 37 1 4.4178 1.4579 2.4279 38 1 0.6038 -3.1346 -1.4363 39 1 1.0070 -3.8502 -3.7554 40 1 4.6126 -1.6553 -5.7068 41 1 5.0163 -2.3714 -8.0257 42 1 3.5759 -4.0773 -9.0590 43 1 1.7214 -5.0700 -7.7829 44 1 1.3092 -4.3725 -5.4600 45 1 4.3158 -1.1392 -3.9994 46 1 3.8921 -0.4283 -1.6825 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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=0 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 REAL300018613177.mol2 47 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:18:02 Heat of formation + Delta-G solvation = 146.044880 kcal Electronic energy + Delta-G solvation = -30872.910904 eV Core-core repulsion = 26431.343591 eV Total energy + Delta-G solvation = -4441.567313 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.158 amu Computer time = 1.39 seconds Orbital eigenvalues (eV) -43.04735 -41.36770 -40.65467 -39.21284 -38.54996 -34.83464 -34.64212 -33.41051 -33.39200 -33.12769 -32.69665 -32.61138 -31.67015 -30.89836 -28.12935 -27.44049 -24.93737 -24.75502 -24.35453 -23.34505 -22.68488 -22.03428 -21.31157 -19.87546 -19.63260 -18.61827 -17.98906 -17.40411 -17.38897 -17.15048 -16.86084 -16.69287 -16.50648 -15.83039 -15.70580 -15.70299 -15.44399 -15.22572 -15.16267 -15.10204 -15.05509 -14.99213 -14.72466 -14.47825 -14.26321 -14.22768 -14.17217 -13.86325 -13.48675 -13.24754 -12.80804 -12.61504 -12.18365 -11.81042 -11.46265 -11.31177 -11.26936 -11.24879 -11.00920 -10.23358 -10.08265 -9.99784 -9.99136 -9.81638 -9.71820 -9.04273 -6.41275 -3.27820 -1.35110 -0.95073 -0.61515 0.13182 0.33134 0.36071 0.73316 1.36124 1.85813 2.17650 2.32686 2.45422 2.51310 2.65999 2.70971 2.84881 2.87773 2.92273 3.02527 3.21943 3.39787 3.45747 3.54602 3.61560 3.63914 3.68763 3.80649 3.84405 3.86710 3.89109 3.95764 3.97626 4.06720 4.10229 4.16968 4.18227 4.33033 4.36012 4.42898 4.53977 4.58127 4.71773 4.81170 4.97111 5.06569 5.09979 5.14470 5.40772 5.48691 5.57962 5.63977 5.91478 6.34509 6.53187 8.17204 8.41874 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.628 6.628 2 C 0.498 3.502 3 O -0.663 6.663 4 C -0.006 4.006 5 N -0.485 5.485 6 H 0.412 0.588 7 H 0.428 0.572 8 C 0.047 3.953 9 C -0.143 4.143 10 C -0.054 4.054 11 C -0.109 4.109 12 C 0.328 3.672 13 O -0.646 6.646 14 O -0.654 6.654 15 C -0.106 4.106 16 C -0.045 4.045 17 C -0.108 4.108 18 C -0.082 4.082 19 C -0.105 4.105 20 C -0.027 4.027 21 C -0.056 4.056 22 C -0.107 4.107 23 C -0.118 4.118 24 C -0.113 4.113 25 C -0.117 4.117 26 C -0.107 4.107 27 C -0.104 4.104 28 C -0.111 4.111 29 H 0.140 0.860 30 H 0.155 0.845 31 H 0.142 0.858 32 H 0.171 0.829 33 H 0.179 0.821 34 H 0.342 0.658 35 H 0.341 0.659 36 H 0.180 0.820 37 H 0.179 0.821 38 H 0.135 0.865 39 H 0.134 0.866 40 H 0.126 0.874 41 H 0.126 0.874 42 H 0.125 0.875 43 H 0.127 0.873 44 H 0.127 0.873 45 H 0.133 0.867 46 H 0.123 0.877 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.521 -8.993 -0.340 10.071 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 O -0.537 6.537 2 C 0.326 3.674 3 O -0.578 6.578 4 C -0.112 4.112 5 N 0.023 4.977 6 H 0.243 0.757 7 H 0.263 0.737 8 C -0.076 4.076 9 C -0.144 4.144 10 C -0.072 4.072 11 C -0.127 4.127 12 C 0.316 3.684 13 O -0.476 6.476 14 O -0.483 6.483 15 C -0.124 4.124 16 C -0.063 4.063 17 C -0.109 4.109 18 C -0.101 4.101 19 C -0.123 4.123 20 C -0.027 4.027 21 C -0.056 4.056 22 C -0.125 4.125 23 C -0.136 4.136 24 C -0.131 4.131 25 C -0.135 4.135 26 C -0.125 4.125 27 C -0.122 4.122 28 C -0.130 4.130 29 H 0.158 0.842 30 H 0.173 0.827 31 H 0.159 0.841 32 H 0.188 0.812 33 H 0.196 0.804 34 H 0.178 0.822 35 H 0.177 0.823 36 H 0.197 0.803 37 H 0.196 0.804 38 H 0.153 0.847 39 H 0.152 0.848 40 H 0.144 0.856 41 H 0.144 0.856 42 H 0.143 0.857 43 H 0.145 0.855 44 H 0.144 0.856 45 H 0.151 0.849 46 H 0.141 0.859 Dipole moment (debyes) X Y Z Total from point charges 2.663 -8.742 -0.892 9.182 hybrid contribution 2.450 -0.030 0.844 2.592 sum 5.113 -8.772 -0.048 10.153 Atomic orbital electron populations 1.90920 1.15811 1.87629 1.59318 1.17867 0.86971 0.84002 0.78541 1.90853 1.73077 1.31171 1.62692 1.24404 0.82828 1.11757 0.92163 1.44199 1.18521 1.19786 1.15195 0.75727 0.73671 1.22441 0.96395 1.10829 0.77896 1.20061 0.96653 0.94549 1.03125 1.21205 0.90940 1.00113 0.94988 1.21657 0.93694 0.97551 0.99770 1.28973 0.58605 0.92566 0.88284 1.93454 1.41897 1.32586 1.79624 1.93446 1.41825 1.33060 1.79970 1.21750 0.93071 1.01764 0.95789 1.21428 0.90841 0.98312 0.95709 1.19292 0.98685 0.99019 0.93906 1.20908 0.98173 0.95515 0.95490 1.21284 0.97122 1.00039 0.93846 1.18912 0.95247 0.95911 0.92625 1.18750 0.96721 0.97622 0.92490 1.21255 0.97122 0.99576 0.94558 1.21160 0.99798 0.97536 0.95078 1.21327 0.95148 0.96505 1.00166 1.21165 0.97928 1.00107 0.94336 1.21272 0.99024 0.96772 0.95390 1.21179 0.99662 0.96747 0.94565 1.20779 0.98103 0.98799 0.95279 0.84200 0.82710 0.84051 0.81206 0.80429 0.82202 0.82291 0.80275 0.80421 0.84736 0.84827 0.85642 0.85567 0.85695 0.85542 0.85561 0.84935 0.85887 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 O -0.63 -7.65 18.00 -20.23 -0.36 -8.01 16 2 C 0.50 2.76 6.08 36.01 0.22 2.98 16 3 O -0.66 -5.17 16.47 -20.23 -0.33 -5.50 16 4 C -0.01 0.03 2.51 -70.02 -0.18 -0.15 16 5 N -0.48 5.31 1.28 -110.46 -0.14 5.17 16 6 H 0.41 -6.39 8.59 -39.29 -0.34 -6.73 16 7 H 0.43 -4.56 6.46 -39.29 -0.25 -4.81 16 8 C 0.05 -0.52 5.21 -4.98 -0.03 -0.54 16 9 C -0.14 1.56 5.36 -104.52 -0.56 1.00 16 10 C -0.05 0.60 9.68 -39.63 -0.38 0.21 16 11 C -0.11 0.74 9.75 -39.25 -0.38 0.36 16 12 C 0.33 -1.03 9.80 -38.72 -0.38 -1.41 16 13 O -0.65 -3.41 17.25 -57.73 -1.00 -4.41 16 14 O -0.65 -3.29 17.25 -57.73 -1.00 -4.28 16 15 C -0.11 0.61 9.75 -39.25 -0.38 0.22 16 16 C -0.04 0.40 9.68 -39.63 -0.38 0.01 16 17 C -0.11 0.28 4.84 -104.56 -0.51 -0.23 16 18 C -0.08 0.14 9.65 -39.63 -0.38 -0.25 16 19 C -0.11 0.12 9.43 -39.25 -0.37 -0.25 16 20 C -0.03 0.01 5.88 -104.90 -0.62 -0.60 16 21 C -0.06 -0.01 5.88 -104.90 -0.62 -0.62 16 22 C -0.11 0.04 9.43 -39.25 -0.37 -0.33 16 23 C -0.12 0.07 10.03 -39.63 -0.40 -0.33 16 24 C -0.11 0.06 10.04 -39.52 -0.40 -0.34 16 25 C -0.12 0.06 10.03 -39.63 -0.40 -0.34 16 26 C -0.11 0.03 9.43 -39.25 -0.37 -0.34 16 27 C -0.10 0.17 9.43 -39.25 -0.37 -0.20 16 28 C -0.11 0.32 9.28 -39.63 -0.37 -0.05 16 29 H 0.14 -0.88 7.94 -51.92 -0.41 -1.29 16 30 H 0.16 -1.19 6.67 -51.93 -0.35 -1.54 16 31 H 0.14 -1.94 8.05 -51.93 -0.42 -2.35 16 32 H 0.17 -2.46 8.06 -52.49 -0.42 -2.88 16 33 H 0.18 -1.10 7.77 -52.48 -0.41 -1.51 16 34 H 0.34 1.00 8.90 45.56 0.41 1.40 16 35 H 0.34 0.95 8.90 45.56 0.41 1.36 16 36 H 0.18 -0.86 7.77 -52.49 -0.41 -1.27 16 37 H 0.18 -1.74 8.06 -52.48 -0.42 -2.16 16 38 H 0.13 -0.39 8.03 -52.49 -0.42 -0.81 16 39 H 0.13 -0.34 6.21 -52.48 -0.33 -0.67 16 40 H 0.13 -0.28 6.21 -52.48 -0.33 -0.61 16 41 H 0.13 -0.29 8.06 -52.49 -0.42 -0.72 16 42 H 0.13 -0.28 8.06 -52.49 -0.42 -0.70 16 43 H 0.13 -0.28 8.06 -52.49 -0.42 -0.71 16 44 H 0.13 -0.26 6.21 -52.49 -0.33 -0.58 16 45 H 0.13 -0.42 6.21 -52.48 -0.33 -0.75 16 46 H 0.12 -0.67 6.73 -52.48 -0.35 -1.03 16 LS Contribution 392.37 15.07 5.91 5.91 Total: 0.00 -30.15 392.37 -10.50 -40.65 By element: Atomic # 1 Polarization: -22.37 SS G_CDS: -5.97 Total: -28.34 kcal Atomic # 6 Polarization: 6.43 SS G_CDS: -7.62 Total: -1.19 kcal Atomic # 7 Polarization: 5.31 SS G_CDS: -0.14 Total: 5.17 kcal Atomic # 8 Polarization: -19.51 SS G_CDS: -2.69 Total: -22.20 kcal Total LS contribution 5.91 Total: 5.91 kcal Total: -30.15 -10.50 -40.65 kcal The number of atoms in the molecule is 46 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. REAL300018613177.mol2 47 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 186.697 kcal (2) G-P(sol) polarization free energy of solvation -30.152 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 156.544 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.500 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.652 kcal (6) G-S(sol) free energy of system = (1) + (5) 146.045 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.39 seconds