Wall clock time and date at job start Thu Jan 16 2020 23:08:19 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 C 2 2 O 1.42897 * 1 3 3 C 1.35903 * 117.00205 * 2 1 4 4 C 1.38730 * 120.05349 * 179.97438 * 3 2 1 5 5 C 1.38150 * 119.94287 * 180.02562 * 4 3 2 6 6 C 1.38271 * 120.05202 * 0.02562 * 5 4 3 7 7 C 1.50704 * 119.93939 * 179.97438 * 6 5 4 8 8 N 1.46906 * 109.46691 * 139.99658 * 7 6 5 9 9 H 1.00907 * 109.46405 * 65.00267 * 8 7 6 10 10 H 1.00896 * 109.47329 * 305.00450 * 8 7 6 11 11 C 1.46897 * 109.46864 * 184.99756 * 8 7 6 12 12 C 1.50706 * 109.46900 * 180.02562 * 11 8 7 13 13 C 1.38368 * 119.87987 * 269.72825 * 12 11 8 14 14 C 1.37977 * 120.11866 * 179.76599 * 13 12 11 15 15 C 1.39386 * 119.87751 * 0.52862 * 14 13 12 16 Xx 1.56996 * 120.12036 * 179.69855 * 15 14 13 17 16 O 1.41997 * 120.00232 * 180.02562 * 16 15 14 18 17 O 1.41999 * 120.00066 * 0.02765 * 16 15 14 19 18 C 1.39389 * 119.75925 * 359.72991 * 15 14 13 20 19 C 1.37977 * 119.87474 * 359.97438 * 19 15 14 21 20 C 1.50696 * 109.47061 * 259.99673 * 7 6 5 22 21 O 1.21924 * 120.00089 * 270.00062 * 21 7 6 23 22 O 1.21920 * 119.99747 * 90.00684 * 21 7 6 24 23 C 1.38260 * 120.11424 * 0.24715 * 6 5 4 25 24 C 1.38148 * 120.05423 * 359.45566 * 24 6 5 26 25 H 1.09006 * 109.46872 * 60.00639 * 1 2 3 27 26 H 1.08993 * 109.47424 * 180.02562 * 1 2 3 28 27 H 1.08997 * 109.47241 * 300.00833 * 1 2 3 29 28 H 1.07998 * 120.03020 * 359.97438 * 4 3 2 30 29 H 1.07992 * 119.97292 * 179.97438 * 5 4 3 31 30 H 1.08999 * 109.47104 * 20.00084 * 7 6 5 32 31 H 1.09000 * 109.46743 * 60.01022 * 11 8 7 33 32 H 1.09000 * 109.47313 * 300.00205 * 11 8 7 34 33 H 1.08003 * 119.93508 * 0.02562 * 13 12 11 35 34 H 1.08001 * 120.05866 * 180.23724 * 14 13 12 36 35 H 0.96697 * 114.00283 * 180.02562 * 17 16 15 37 36 H 0.96702 * 114.00184 * 179.97438 * 18 16 15 38 37 H 1.07998 * 120.06232 * 180.02562 * 19 15 14 39 38 H 1.07997 * 119.93666 * 180.02562 * 20 19 15 40 39 H 1.08001 * 119.97413 * 179.70784 * 24 6 5 41 40 H 1.08000 * 120.02626 * 180.25212 * 25 24 6 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 8 1.4290 0.0000 0.0000 3 6 2.0460 1.2109 0.0000 4 6 3.4313 1.2847 0.0005 5 6 4.0562 2.5168 0.0011 6 6 3.3020 3.6757 0.0016 7 6 3.9862 5.0185 0.0028 8 7 3.2635 5.9370 -0.8872 9 1 2.3405 6.1074 -0.5168 10 1 3.1869 5.5253 -1.8051 11 6 3.9962 7.2069 -0.9797 12 6 3.2545 8.1495 -1.8922 13 6 3.5352 8.1608 -3.2470 14 6 2.8557 9.0184 -4.0877 15 6 1.8928 9.8819 -3.5682 16 8 0.1412 11.7441 -3.9864 17 8 1.4034 10.8751 -5.9101 18 6 1.6179 9.8700 -2.2017 19 6 2.2991 9.0040 -1.3711 20 6 3.9939 5.5771 1.4023 21 8 3.0706 6.2754 1.7851 22 8 4.9235 5.3309 2.1518 23 6 1.9212 3.6048 0.0068 24 6 1.2916 2.3751 0.0000 25 1 -0.3633 0.5138 -0.8901 26 1 -0.3634 -1.0276 0.0005 27 1 -0.3633 0.5139 0.8899 28 1 4.0208 0.3798 0.0014 29 1 5.1345 2.5749 0.0019 30 1 5.0117 4.9040 -0.3484 31 1 4.9932 7.0228 -1.3798 32 1 4.0789 7.6517 0.0120 33 1 4.2846 7.4943 -3.6478 34 1 3.0729 9.0237 -5.1456 35 1 -0.2798 12.3102 -4.6476 36 1 0.8787 11.5127 -6.4133 37 1 0.8725 10.5367 -1.7940 38 1 2.0865 8.9936 -0.3123 39 1 1.3343 4.5114 0.0119 40 1 0.2130 2.3202 0.0000 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018053922.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:08:19 Heat of formation + Delta-G solvation = 85.550542 kcal Electronic energy + Delta-G solvation = -26044.518431 eV Core-core repulsion = 21950.087876 eV Total energy + Delta-G solvation = -4094.430555 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.141 amu Computer time = 8.64 seconds Orbital eigenvalues (eV) -43.03132 -41.46655 -40.77842 -38.53300 -38.49854 -34.62216 -34.19077 -33.39519 -33.17799 -32.61163 -32.39683 -32.00706 -29.01522 -27.76808 -27.33465 -24.92867 -24.01001 -23.56628 -22.80989 -21.37037 -19.86194 -19.70738 -19.12880 -18.09248 -17.45535 -17.39066 -17.19555 -16.89307 -16.84868 -16.60382 -15.95556 -15.73524 -15.70078 -15.63098 -15.09815 -15.05586 -14.97666 -14.87533 -14.56860 -14.50208 -14.24938 -14.05527 -13.88226 -13.25473 -13.19973 -12.88084 -12.35609 -12.09830 -11.45963 -11.31133 -11.26845 -11.24479 -10.30417 -10.08300 -10.01220 -9.91846 -9.79260 -9.14972 -6.41316 -3.27824 -1.34634 -0.95045 -0.10994 0.05620 0.48180 1.36284 1.86972 2.07368 2.20670 2.34496 2.49504 2.51553 2.70100 2.72242 2.85968 2.88372 3.03876 3.23656 3.47096 3.50379 3.60444 3.63450 3.71202 3.83113 3.85612 3.89075 3.90790 3.97619 4.04147 4.07184 4.10595 4.25321 4.33081 4.39317 4.42096 4.42981 4.68798 4.88781 5.04013 5.15082 5.43188 6.15364 6.34526 6.53199 8.19876 8.44644 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.024 3.976 2 O -0.313 6.313 3 C 0.143 3.857 4 C -0.145 4.145 5 C -0.046 4.046 6 C -0.148 4.148 7 C -0.001 4.001 8 N -0.485 5.485 9 H 0.427 0.573 10 H 0.412 0.588 11 C 0.047 3.953 12 C -0.143 4.143 13 C -0.054 4.054 14 C -0.109 4.109 15 C 0.328 3.672 16 O -0.647 6.647 17 O -0.654 6.654 18 C -0.106 4.106 19 C -0.045 4.045 20 C 0.497 3.503 21 O -0.665 6.665 22 O -0.629 6.629 23 C -0.073 4.073 24 C -0.202 4.202 25 H 0.058 0.942 26 H 0.105 0.895 27 H 0.059 0.941 28 H 0.140 0.860 29 H 0.140 0.860 30 H 0.139 0.861 31 H 0.141 0.859 32 H 0.155 0.845 33 H 0.171 0.829 34 H 0.178 0.822 35 H 0.342 0.658 36 H 0.341 0.659 37 H 0.180 0.820 38 H 0.179 0.821 39 H 0.124 0.876 40 H 0.136 0.864 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.756 -3.437 -9.116 9.771 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 -0.071 4.071 2 O -0.226 6.226 3 C 0.097 3.903 4 C -0.164 4.164 5 C -0.065 4.065 6 C -0.149 4.149 7 C -0.106 4.106 8 N 0.023 4.977 9 H 0.262 0.738 10 H 0.242 0.758 11 C -0.075 4.075 12 C -0.144 4.144 13 C -0.072 4.072 14 C -0.127 4.127 15 C 0.316 3.684 16 O -0.476 6.476 17 O -0.483 6.483 18 C -0.124 4.124 19 C -0.063 4.063 20 C 0.326 3.674 21 O -0.580 6.580 22 O -0.538 6.538 23 C -0.092 4.092 24 C -0.220 4.220 25 H 0.076 0.924 26 H 0.123 0.877 27 H 0.078 0.922 28 H 0.158 0.842 29 H 0.158 0.842 30 H 0.157 0.843 31 H 0.159 0.841 32 H 0.173 0.827 33 H 0.188 0.812 34 H 0.196 0.804 35 H 0.178 0.822 36 H 0.177 0.823 37 H 0.197 0.803 38 H 0.196 0.804 39 H 0.142 0.858 40 H 0.153 0.847 Dipole moment (debyes) X Y Z Total from point charges 0.358 -4.332 -7.612 8.766 hybrid contribution -1.750 1.327 -1.824 2.855 sum -1.393 -3.006 -9.437 10.001 Atomic orbital electron populations 1.23162 0.77638 1.04658 1.01610 1.86124 1.21992 1.26508 1.87940 1.19183 0.92495 0.84466 0.94125 1.20518 0.91502 0.98882 1.05494 1.20794 1.00369 0.90301 0.95001 1.19134 0.93602 0.92557 1.09600 1.24317 0.97110 0.89024 1.00132 1.44223 1.20144 1.15338 1.18021 0.73750 0.75768 1.22434 0.97192 0.81985 1.05910 1.20073 0.99599 1.00528 0.94179 1.21209 0.98266 0.97088 0.90682 1.21655 0.93261 0.92704 1.05055 1.28969 0.85379 0.78358 0.75733 1.93453 1.63524 1.61717 1.28896 1.93446 1.63095 1.61204 1.30567 1.21750 1.02210 1.00251 0.88177 1.21430 0.92565 0.91439 1.00868 1.17882 0.85585 0.80764 0.83169 1.90846 1.42893 1.47645 1.76651 1.90916 1.42226 1.66532 1.54115 1.20633 0.93131 0.97692 0.97738 1.21210 1.00584 0.91886 1.08355 0.92379 0.87702 0.92211 0.84220 0.84243 0.84302 0.84057 0.82735 0.81187 0.80440 0.82210 0.82294 0.80296 0.80427 0.85838 0.84672 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 0.02 -0.07 9.81 101.05 0.99 0.92 16 2 O -0.31 -0.11 10.50 -19.44 -0.20 -0.31 16 3 C 0.14 -0.01 6.69 -39.22 -0.26 -0.27 16 4 C -0.15 0.07 9.99 -39.43 -0.39 -0.32 16 5 C -0.05 0.07 9.66 -39.60 -0.38 -0.31 16 6 C -0.15 0.38 4.83 -104.60 -0.51 -0.13 16 7 C 0.00 0.00 2.52 -70.01 -0.18 -0.17 16 8 N -0.49 5.33 1.28 -110.45 -0.14 5.19 16 9 H 0.43 -4.59 6.48 -39.29 -0.25 -4.84 16 10 H 0.41 -6.41 8.59 -39.29 -0.34 -6.75 16 11 C 0.05 -0.52 5.21 -4.97 -0.03 -0.55 16 12 C -0.14 1.57 5.36 -104.52 -0.56 1.01 16 13 C -0.05 0.60 9.68 -39.63 -0.38 0.21 16 14 C -0.11 0.75 9.75 -39.25 -0.38 0.36 16 15 C 0.33 -1.05 9.79 -38.73 -0.38 -1.43 16 16 O -0.65 -3.37 17.25 -57.73 -1.00 -4.37 16 17 O -0.65 -3.25 17.25 -57.73 -1.00 -4.24 16 18 C -0.11 0.61 9.75 -39.25 -0.38 0.23 16 19 C -0.04 0.40 9.68 -39.63 -0.38 0.02 16 20 C 0.50 2.77 6.08 36.00 0.22 2.99 16 21 O -0.67 -5.20 16.46 -20.23 -0.33 -5.53 16 22 O -0.63 -7.68 18.00 -20.23 -0.36 -8.05 16 23 C -0.07 0.21 9.29 -39.61 -0.37 -0.16 16 24 C -0.20 0.34 9.04 -39.43 -0.36 -0.01 16 25 H 0.06 -0.25 7.66 -51.93 -0.40 -0.65 16 26 H 0.10 -0.44 8.14 -51.93 -0.42 -0.86 16 27 H 0.06 -0.20 7.66 -51.93 -0.40 -0.60 16 28 H 0.14 -0.19 8.06 -52.49 -0.42 -0.61 16 29 H 0.14 -0.41 8.03 -52.49 -0.42 -0.83 16 30 H 0.14 -0.87 7.95 -51.93 -0.41 -1.29 16 31 H 0.14 -1.94 8.05 -51.93 -0.42 -2.36 16 32 H 0.15 -1.19 6.67 -51.93 -0.35 -1.54 16 33 H 0.17 -2.47 8.06 -52.48 -0.42 -2.89 16 34 H 0.18 -1.11 7.77 -52.49 -0.41 -1.51 16 35 H 0.34 0.98 8.90 45.56 0.41 1.38 16 36 H 0.34 0.93 8.90 45.56 0.41 1.34 16 37 H 0.18 -0.87 7.77 -52.49 -0.41 -1.28 16 38 H 0.18 -1.74 8.06 -52.49 -0.42 -2.17 16 39 H 0.12 -0.68 6.74 -52.49 -0.35 -1.03 16 40 H 0.14 -0.46 6.30 -52.49 -0.33 -0.79 16 LS Contribution 347.69 15.07 5.24 5.24 Total: 0.00 -30.07 347.69 -6.89 -36.96 By element: Atomic # 1 Polarization: -21.90 SS G_CDS: -5.37 Total: -27.27 kcal Atomic # 6 Polarization: 6.12 SS G_CDS: -3.73 Total: 2.38 kcal Atomic # 7 Polarization: 5.33 SS G_CDS: -0.14 Total: 5.19 kcal Atomic # 8 Polarization: -19.61 SS G_CDS: -2.89 Total: -22.50 kcal Total LS contribution 5.24 Total: 5.24 kcal Total: -30.07 -6.89 -36.96 kcal The number of atoms in the molecule is 40 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. REAL300018053922.mol2 41 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 122.511 kcal (2) G-P(sol) polarization free energy of solvation -30.066 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 92.445 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.895 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.960 kcal (6) G-S(sol) free energy of system = (1) + (5) 85.551 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.64 seconds