Wall clock time and date at job start Fri Jan 17 2020 00:09:20 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21930 * 1 3 3 O 1.21914 * 119.99918 * 2 1 4 4 C 1.50699 * 119.99304 * 180.02562 * 2 1 3 5 5 C 1.53005 * 109.46921 * 269.99432 * 4 2 1 6 6 C 1.50703 * 109.46987 * 175.00457 * 5 4 2 7 7 C 1.38197 * 120.00331 * 100.00283 * 6 5 4 8 8 C 1.38264 * 120.00751 * 179.97438 * 7 6 5 9 9 C 1.38220 * 120.02168 * 0.04875 * 8 7 6 10 10 C 1.38243 * 120.00826 * 359.97438 * 9 8 7 11 11 C 1.38305 * 119.98887 * 359.67657 * 10 9 8 12 12 Br 1.89099 * 120.00941 * 180.29721 * 11 10 9 13 13 N 1.46906 * 109.46549 * 150.00300 * 4 2 1 14 14 H 1.00907 * 109.46405 * 174.99645 * 13 4 2 15 15 H 1.00896 * 109.47329 * 54.99829 * 13 4 2 16 16 C 1.46897 * 109.46864 * 294.99135 * 13 4 2 17 17 C 1.50706 * 109.46900 * 180.02562 * 16 13 4 18 18 C 1.38368 * 119.87987 * 269.72825 * 17 16 13 19 19 C 1.37977 * 120.11866 * 179.76599 * 18 17 16 20 20 C 1.39386 * 119.87751 * 0.52862 * 19 18 17 21 Xx 1.56996 * 120.12036 * 179.69855 * 20 19 18 22 21 O 1.41997 * 120.00232 * 180.02562 * 21 20 19 23 22 O 1.41999 * 120.00066 * 0.02765 * 21 20 19 24 23 C 1.39389 * 119.75925 * 359.72991 * 20 19 18 25 24 C 1.37977 * 119.87474 * 359.97438 * 24 20 19 26 25 H 1.08994 * 109.48085 * 30.00035 * 4 2 1 27 26 H 1.09000 * 109.47423 * 295.00814 * 5 4 2 28 27 H 1.09004 * 109.46992 * 55.00595 * 5 4 2 29 28 H 1.08001 * 119.99475 * 359.97438 * 7 6 5 30 29 H 1.08005 * 119.98477 * 180.02562 * 8 7 6 31 30 H 1.08000 * 119.99149 * 179.97438 * 9 8 7 32 31 H 1.07997 * 120.00031 * 179.97438 * 10 9 8 33 32 H 1.09000 * 109.46743 * 60.01022 * 16 13 4 34 33 H 1.09000 * 109.47313 * 300.00205 * 16 13 4 35 34 H 1.08003 * 119.93508 * 0.02562 * 18 17 16 36 35 H 1.08001 * 120.05866 * 180.23724 * 19 18 17 37 36 H 0.96697 * 114.00283 * 180.02562 * 22 21 20 38 37 H 0.96702 * 114.00184 * 179.97438 * 23 21 20 39 38 H 1.07998 * 120.06232 * 180.02562 * 24 20 19 40 39 H 1.07997 * 119.93666 * 180.02562 * 25 24 20 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 -0.0006 5 6 2.2277 -1.7474 1.4418 6 6 2.8713 -3.1101 1.4430 7 6 4.2371 -3.2291 1.6173 8 6 4.8277 -4.4793 1.6189 9 6 4.0526 -5.6104 1.4453 10 6 2.6864 -5.4923 1.2705 11 6 2.0943 -4.2424 1.2759 12 35 0.2244 -4.0807 1.0452 13 7 3.2563 -1.1292 -0.6930 14 1 3.7958 -1.9790 -0.6221 15 1 3.7668 -0.3702 -0.2673 16 6 3.0110 -0.8215 -2.1083 17 6 4.3279 -0.6416 -2.8187 18 6 4.9067 0.6131 -2.8903 19 6 6.1146 0.7826 -3.5354 20 6 6.7463 -0.3111 -4.1251 21 8 8.7584 -1.2392 -5.4669 22 8 8.7163 1.1621 -4.9370 23 6 6.1560 -1.5718 -4.0545 24 6 4.9509 -1.7309 -3.4017 25 1 1.3836 -2.0646 -0.5147 26 1 2.8901 -1.0322 1.9294 27 1 1.2813 -1.7921 1.9808 28 1 4.8432 -2.3454 1.7521 29 1 5.8950 -4.5718 1.7555 30 1 4.5144 -6.5867 1.4463 31 1 2.0809 -6.3762 1.1344 32 1 2.4282 0.0964 -2.1848 33 1 2.4595 -1.6416 -2.5681 34 1 4.4141 1.4606 -2.4368 35 1 6.5674 1.7617 -3.5874 36 1 9.5967 -1.0257 -5.8990 37 1 9.5581 1.1783 -5.4126 38 1 6.6414 -2.4227 -4.5093 39 1 4.4929 -2.7074 -3.3461 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) Br: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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=WATER REAL300018430249.mol2 40 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 00:09:20 Heat of formation + Delta-G solvation = 90.489169 kcal Electronic energy + Delta-G solvation = -26446.383541 eV Core-core repulsion = 22331.031330 eV Total energy + Delta-G solvation = -4115.352211 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 366.053 amu Computer time = 0.92 seconds Orbital eigenvalues (eV) -42.61125 -40.96480 -40.11173 -38.69045 -35.24714 -35.00797 -33.38660 -33.20208 -32.98015 -32.73532 -32.60214 -30.61089 -29.76515 -27.10725 -25.86144 -24.45943 -23.55375 -22.92055 -22.16190 -21.26744 -19.64301 -18.67317 -17.94279 -17.62267 -17.01348 -16.75460 -16.57695 -16.28616 -16.19265 -15.89210 -15.79583 -15.66329 -15.32826 -15.28757 -15.01177 -14.66021 -14.48667 -14.35210 -14.10715 -13.90770 -13.60497 -13.32202 -12.94390 -12.71894 -12.37706 -12.11522 -11.83863 -11.39388 -11.28532 -11.13954 -10.96027 -10.82251 -10.56731 -10.40547 -10.27748 -10.07988 -9.88149 -9.71181 -6.65525 -2.94358 -0.99330 -0.46490 -0.00911 0.17504 0.67236 0.93589 1.80135 2.38763 2.53435 2.62174 2.70856 2.90200 3.04032 3.12175 3.19849 3.39287 3.46580 3.50424 3.65801 3.79153 3.96784 4.00567 4.10494 4.18171 4.25924 4.28637 4.34790 4.36325 4.40762 4.51239 4.53390 4.56026 4.61786 4.79337 4.82037 4.94872 4.95537 5.21080 5.31503 5.45827 5.79824 6.30890 6.49096 7.83928 8.01438 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.702 6.702 2 C 0.484 3.516 3 O -0.697 6.697 4 C -0.004 4.004 5 C -0.093 4.093 6 C -0.084 4.084 7 C -0.111 4.111 8 C -0.092 4.092 9 C -0.109 4.109 10 C -0.095 4.095 11 C -0.099 4.099 12 Br -0.063 7.063 13 N -0.473 5.473 14 H 0.434 0.566 15 H 0.440 0.560 16 C 0.047 3.953 17 C -0.105 4.105 18 C -0.023 4.023 19 C -0.112 4.112 20 C 0.336 3.664 21 O -0.737 6.737 22 O -0.747 6.747 23 C -0.105 4.105 24 C -0.010 4.010 25 H 0.144 0.856 26 H 0.118 0.882 27 H 0.089 0.911 28 H 0.169 0.831 29 H 0.156 0.844 30 H 0.147 0.853 31 H 0.134 0.866 32 H 0.132 0.868 33 H 0.178 0.822 34 H 0.200 0.800 35 H 0.171 0.829 36 H 0.336 0.664 37 H 0.334 0.666 38 H 0.183 0.817 39 H 0.230 0.770 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.003 -11.414 1.802 12.592 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 -0.616 6.616 2 C 0.318 3.682 3 O -0.614 6.614 4 C -0.111 4.111 5 C -0.131 4.131 6 C -0.086 4.086 7 C -0.130 4.130 8 C -0.110 4.110 9 C -0.128 4.128 10 C -0.114 4.114 11 C -0.178 4.178 12 Br 0.023 6.977 13 N 0.031 4.969 14 H 0.270 0.730 15 H 0.275 0.725 16 C -0.075 4.075 17 C -0.106 4.106 18 C -0.040 4.040 19 C -0.129 4.129 20 C 0.330 3.670 21 O -0.569 6.569 22 O -0.579 6.579 23 C -0.122 4.122 24 C -0.028 4.028 25 H 0.161 0.839 26 H 0.136 0.864 27 H 0.108 0.892 28 H 0.187 0.813 29 H 0.174 0.826 30 H 0.165 0.835 31 H 0.151 0.849 32 H 0.150 0.850 33 H 0.196 0.804 34 H 0.216 0.784 35 H 0.188 0.812 36 H 0.171 0.829 37 H 0.169 0.831 38 H 0.200 0.800 39 H 0.246 0.754 Dipole moment (debyes) X Y Z Total from point charges 2.394 -11.142 2.325 11.631 hybrid contribution 2.820 0.279 -0.987 3.001 sum 5.214 -10.864 1.337 12.124 Atomic orbital electron populations 1.90892 1.19635 1.89755 1.61273 1.18434 0.86359 0.86523 0.76839 1.90808 1.73262 1.34582 1.62721 1.24282 0.84493 1.05761 0.96595 1.20878 1.04328 0.94348 0.93543 1.19663 0.94350 0.92478 1.02119 1.21501 0.92089 0.99954 0.99438 1.21695 1.01840 0.91699 0.95794 1.21578 0.92570 1.00868 0.97780 1.21354 0.96231 0.95742 0.98116 1.21985 0.90170 0.96767 1.08888 1.96947 1.06587 1.98352 1.95776 1.43846 1.16632 1.21531 1.14919 0.72996 0.72470 1.22516 0.95654 1.11576 0.77789 1.20076 0.95825 0.93597 1.01053 1.21672 0.88100 1.00128 0.94119 1.21908 0.93781 1.00823 0.96435 1.29055 0.50772 0.95856 0.91329 1.93364 1.41859 1.40895 1.80802 1.93389 1.41533 1.43429 1.79539 1.22067 0.94381 0.95607 1.00145 1.21798 0.87427 1.02335 0.91195 0.83863 0.86383 0.89235 0.81326 0.82592 0.83540 0.84855 0.84961 0.80448 0.78358 0.81159 0.82927 0.83102 0.79975 0.75409 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.70 -17.18 18.00 19.02 0.34 -16.84 16 2 C 0.48 4.63 6.11 71.24 0.44 5.06 16 3 O -0.70 -9.69 16.46 19.07 0.31 -9.38 16 4 C 0.00 0.05 2.26 44.17 0.10 0.15 16 5 C -0.09 0.95 4.41 29.85 0.13 1.08 16 6 C -0.08 1.22 4.42 -19.85 -0.09 1.13 16 7 C -0.11 2.25 8.80 22.27 0.20 2.44 16 8 C -0.09 1.73 10.05 22.27 0.22 1.95 16 9 C -0.11 1.66 10.05 22.27 0.22 1.88 16 10 C -0.09 1.07 9.79 22.29 0.22 1.29 16 11 C -0.10 0.95 6.22 22.31 0.14 1.09 16 12 Br -0.06 0.14 30.91 -20.37 -0.63 -0.49 16 13 N -0.47 12.29 1.50 -499.45 -0.75 11.54 16 14 H 0.43 -15.07 6.94 -89.69 -0.62 -15.69 16 15 H 0.44 -12.10 7.98 -89.70 -0.72 -12.82 16 16 C 0.05 -1.24 5.21 85.56 0.45 -0.79 16 17 C -0.10 2.85 5.36 -19.80 -0.11 2.74 16 18 C -0.02 0.49 9.68 22.24 0.22 0.70 16 19 C -0.11 1.39 9.75 22.48 0.22 1.61 16 20 C 0.34 -2.10 9.79 22.82 0.22 -1.88 16 21 O -0.74 -11.69 17.25 -127.47 -2.20 -13.89 16 22 O -0.75 -13.27 17.25 -127.47 -2.20 -15.47 16 23 C -0.10 1.74 9.75 22.49 0.22 1.96 16 24 C -0.01 0.29 9.68 22.24 0.22 0.51 16 25 H 0.14 -1.63 7.02 -2.39 -0.02 -1.65 16 26 H 0.12 -1.61 8.00 -2.39 -0.02 -1.63 16 27 H 0.09 -0.13 7.13 -2.38 -0.02 -0.14 16 28 H 0.17 -4.50 8.04 -2.91 -0.02 -4.53 16 29 H 0.16 -3.47 8.06 -2.91 -0.02 -3.49 16 30 H 0.15 -2.53 8.06 -2.91 -0.02 -2.56 16 31 H 0.13 -1.45 8.06 -2.91 -0.02 -1.47 16 32 H 0.13 -2.47 6.67 -2.39 -0.02 -2.48 16 33 H 0.18 -5.76 8.05 -2.39 -0.02 -5.78 16 34 H 0.20 -4.70 8.06 -2.91 -0.02 -4.72 16 35 H 0.17 -1.42 7.77 -2.91 -0.02 -1.45 16 36 H 0.34 4.51 8.90 -74.06 -0.66 3.85 16 37 H 0.33 4.97 8.90 -74.06 -0.66 4.31 16 38 H 0.18 -2.68 7.77 -2.91 -0.02 -2.70 16 39 H 0.23 -8.60 8.06 -2.91 -0.02 -8.62 16 Total: 0.00 -80.15 356.19 -5.04 -85.19 By element: Atomic # 1 Polarization: -58.64 SS G_CDS: -2.93 Total: -61.58 kcal Atomic # 6 Polarization: 17.91 SS G_CDS: 3.01 Total: 20.92 kcal Atomic # 7 Polarization: 12.29 SS G_CDS: -0.75 Total: 11.54 kcal Atomic # 8 Polarization: -51.84 SS G_CDS: -3.74 Total: -55.58 kcal Atomic # 35 Polarization: 0.14 SS G_CDS: -0.63 Total: -0.49 kcal Total: -80.15 -5.04 -85.19 kcal The number of atoms in the molecule is 39 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. REAL300018430249.mol2 40 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 175.676 kcal (2) G-P(sol) polarization free energy of solvation -80.148 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 95.528 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.039 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -85.186 kcal (6) G-S(sol) free energy of system = (1) + (5) 90.489 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.92 seconds