Wall clock time and date at job start Mon Jan 13 2020 22:14:27 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 * 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 1.22264 * 1 3 3 O 1.22264 * 120.00297 * 2 1 4 4 C 1.47730 * 119.99762 * 179.97438 * 2 1 3 5 5 C 1.39867 * 120.59885 * 5.71021 * 4 2 1 6 6 C 1.38638 * 118.32730 * 180.28071 * 5 4 2 7 7 Br 1.89098 * 120.28173 * 179.75336 * 6 5 4 8 8 C 1.38647 * 119.44134 * 359.72367 * 6 5 4 9 9 N 1.31689 * 121.18278 * 0.02812 * 8 6 5 10 10 C 1.32389 * 121.83179 * 359.97438 * 9 8 6 11 11 C 1.48332 * 119.79404 * 179.97438 * 10 9 8 12 12 O 1.21483 * 119.99997 * 256.49429 * 11 10 9 13 13 N 1.34780 * 119.99606 * 76.76417 * 11 10 9 14 14 C 1.46924 * 120.63520 * 5.00439 * 13 11 10 15 15 C 1.53189 * 108.77627 * 126.36460 * 14 13 11 16 16 C 1.53041 * 109.31142 * 54.63624 * 15 14 13 17 17 C 1.53035 * 109.54169 * 298.63637 * 16 15 14 18 18 C 1.52998 * 109.50300 * 181.31651 * 17 16 15 19 Xx 1.56998 * 109.47397 * 175.00131 * 18 17 16 20 19 O 1.41997 * 119.99835 * 359.97438 * 19 18 17 21 20 O 1.41997 * 119.99811 * 180.02562 * 19 18 17 22 21 C 1.46924 * 120.62860 * 184.72424 * 13 11 10 23 22 H 1.07999 * 120.83904 * 0.03300 * 5 4 2 24 23 H 1.08001 * 119.40818 * 180.02562 * 8 6 5 25 24 H 1.08993 * 109.59044 * 246.15478 * 14 13 11 26 25 H 1.09003 * 109.58313 * 6.44200 * 14 13 11 27 26 H 1.09000 * 109.49976 * 174.58681 * 15 14 13 28 27 H 1.09000 * 109.49874 * 294.68696 * 15 14 13 29 28 H 1.09007 * 109.45832 * 58.65444 * 16 15 14 30 29 H 1.09001 * 109.46101 * 178.61416 * 16 15 14 31 30 H 1.09000 * 109.49387 * 301.41464 * 17 16 15 32 31 H 1.09000 * 109.46855 * 294.99875 * 18 17 16 33 32 H 1.09003 * 109.47188 * 54.99479 * 18 17 16 34 33 H 0.96698 * 113.99654 * 180.02562 * 20 19 18 35 34 H 0.96701 * 113.99723 * 180.02562 * 21 19 18 36 35 H 1.09001 * 109.58301 * 353.41792 * 22 13 11 37 36 H 1.09000 * 109.59037 * 113.84021 * 22 13 11 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 1.2226 0.0000 0.0000 3 8 1.8340 1.0588 0.0000 4 6 1.9612 -1.2794 0.0006 5 6 1.2797 -2.4950 -0.1187 6 6 2.0191 -3.6676 -0.1067 7 35 1.1537 -5.3422 -0.2573 8 6 3.3986 -3.6023 0.0159 9 7 4.0197 -2.4459 0.1218 10 6 3.3620 -1.2969 0.1160 11 6 4.1073 -0.0204 0.2388 12 8 4.1121 0.5812 1.2942 13 7 4.7748 0.4749 -0.8223 14 6 4.6848 -0.1787 -2.1350 15 6 4.2597 0.8618 -3.1758 16 6 5.2255 2.0481 -3.1292 17 6 5.1706 2.6988 -1.7452 18 6 6.1120 3.9044 -1.7099 19 8 5.0469 4.1606 0.6375 20 8 6.7360 5.8050 -0.0641 21 6 5.6015 1.6822 -0.6895 22 1 0.2042 -2.5197 -0.2136 23 1 3.9742 -4.5161 0.0247 24 1 5.6570 -0.5903 -2.4058 25 1 3.9471 -0.9802 -2.0943 26 1 4.2821 0.4132 -4.1690 27 1 3.2496 1.2063 -2.9544 28 1 6.2392 1.6989 -3.3263 29 1 4.9398 2.7789 -3.8858 30 1 4.1519 3.0260 -1.5373 31 1 7.1411 3.5653 -1.8282 32 1 5.8589 4.5869 -2.5213 33 1 5.0232 4.6832 1.4507 34 1 6.5740 6.1919 0.8072 35 1 5.4667 2.1099 0.3040 36 1 6.6501 1.4256 -0.8399 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850763.mol2 37 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 22:14:27 Heat of formation + Delta-G solvation = -83.424320 kcal Electronic energy + Delta-G solvation = -26921.181229 eV Core-core repulsion = 22684.287480 eV Total energy + Delta-G solvation = -4236.893749 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 358.039 amu Computer time = 1.84 seconds Orbital eigenvalues (eV) -42.11159 -40.64954 -39.36747 -38.74783 -35.31163 -35.03339 -34.24407 -33.12910 -33.00823 -32.62720 -32.15704 -30.95713 -27.90926 -26.89547 -25.70820 -24.90344 -23.26758 -21.97036 -21.08694 -20.51727 -18.82725 -18.09526 -17.64598 -17.34735 -16.69389 -16.14913 -16.00797 -15.83749 -15.57637 -15.42194 -15.21719 -15.05547 -14.91283 -14.69805 -14.57970 -14.45690 -14.26961 -13.87680 -13.84416 -13.31141 -12.52654 -12.38771 -12.13528 -12.06575 -11.90869 -11.71831 -11.42518 -10.97129 -10.89531 -10.87780 -10.77507 -10.52442 -10.38965 -10.08294 -9.97242 -9.85601 -9.69254 -6.28533 -1.89320 -0.69456 -0.25249 0.22610 1.47747 1.77400 2.12034 2.72404 2.98538 3.23441 3.31543 3.38060 3.43686 3.50610 3.55687 3.65037 3.77239 3.84024 3.92398 3.96733 4.15608 4.26736 4.41436 4.44731 4.51127 4.71083 4.74717 4.84329 4.88302 4.97039 5.04452 5.12630 5.29855 5.54436 6.22464 6.35133 6.59506 6.78810 7.09717 7.70993 8.05597 Molecular weight = 358.04amu Principal moments of inertia in cm(-1) A = 0.020158 B = 0.003243 C = 0.003116 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1388.678514 B = 8630.768042 C = 8984.746388 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.505 3.495 3 O -0.682 6.682 4 C -0.186 4.186 5 C -0.013 4.013 6 C -0.139 4.139 7 Br 0.006 6.994 8 C 0.148 3.852 9 N -0.458 5.458 10 C 0.131 3.869 11 C 0.598 3.402 12 O -0.569 6.569 13 N -0.597 5.597 14 C 0.103 3.897 15 C -0.132 4.132 16 C -0.080 4.080 17 C -0.165 4.165 18 C 0.410 3.590 19 O -0.731 6.731 20 O -0.806 6.806 21 C 0.105 3.895 22 H 0.147 0.853 23 H 0.220 0.780 24 H 0.121 0.879 25 H 0.049 0.951 26 H 0.132 0.868 27 H 0.028 0.972 28 H 0.140 0.860 29 H 0.125 0.875 30 H 0.075 0.925 31 H 0.205 0.795 32 H 0.197 0.803 33 H 0.320 0.680 34 H 0.320 0.680 35 H 0.071 0.929 36 H 0.121 0.879 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.874 -13.118 -16.361 24.607 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 -0.636 6.636 2 C 0.341 3.659 3 O -0.597 6.597 4 C -0.192 4.192 5 C -0.040 4.040 6 C -0.221 4.221 7 Br 0.090 6.910 8 C -0.013 4.013 9 N -0.169 5.169 10 C -0.008 4.008 11 C 0.385 3.615 12 O -0.446 6.446 13 N -0.329 5.329 14 C -0.019 4.019 15 C -0.170 4.170 16 C -0.116 4.116 17 C -0.184 4.184 18 C 0.371 3.629 19 O -0.562 6.562 20 O -0.638 6.638 21 C -0.017 4.017 22 H 0.164 0.836 23 H 0.236 0.764 24 H 0.138 0.862 25 H 0.068 0.932 26 H 0.150 0.850 27 H 0.047 0.953 28 H 0.158 0.842 29 H 0.143 0.857 30 H 0.093 0.907 31 H 0.223 0.777 32 H 0.214 0.786 33 H 0.153 0.847 34 H 0.153 0.847 35 H 0.089 0.911 36 H 0.138 0.862 Dipole moment (debyes) X Y Z Total from point charges 13.419 -13.758 -17.168 25.770 hybrid contribution -2.094 1.360 2.528 3.553 sum 11.325 -12.399 -14.640 22.278 Atomic orbital electron populations 1.90684 1.18573 1.90916 1.63443 1.17129 0.85925 0.86139 0.76673 1.90793 1.73282 1.34554 1.61055 1.23127 0.94826 0.99631 1.01609 1.21821 1.01366 0.89583 0.91268 1.23204 0.96898 0.93286 1.08685 1.96712 1.78984 1.18355 1.96917 1.23661 0.89804 0.96706 0.91100 1.67814 1.39091 0.97006 1.12990 1.21214 0.90528 0.93507 0.95527 1.17721 0.76412 0.83114 0.84256 1.90711 1.62153 1.60272 1.31494 1.47710 1.47654 1.28153 1.09401 1.22035 1.03476 0.95364 0.80993 1.21959 0.98519 0.96044 1.00477 1.21752 1.04117 0.97360 0.88411 1.22843 1.02111 0.93856 0.99632 1.32748 1.04796 0.84919 0.40408 1.93406 1.74634 1.51002 1.37191 1.93325 1.74031 1.62661 1.33739 1.21894 0.94904 0.83756 1.01116 0.83560 0.76358 0.86150 0.93202 0.84991 0.95278 0.84216 0.85696 0.90684 0.77750 0.78555 0.84654 0.84721 0.91100 0.86173 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 20. 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 -0.72 -52.18 17.33 17.90 0.31 -51.87 16 2 C 0.50 34.21 7.98 70.33 0.56 34.77 16 3 O -0.68 -49.75 14.83 23.66 0.35 -49.40 16 4 C -0.19 -9.87 5.91 -19.81 -0.12 -9.98 16 5 C -0.01 -0.55 9.47 22.76 0.22 -0.34 16 6 C -0.14 -4.43 6.25 22.46 0.14 -4.29 16 7 Br 0.01 0.13 33.73 -20.37 -0.69 -0.55 16 8 C 0.15 4.31 10.93 84.81 0.93 5.23 16 9 N -0.46 -17.00 10.27 -183.81 -1.89 -18.89 16 10 C 0.13 6.21 4.51 42.32 0.19 6.40 16 11 C 0.60 30.31 5.07 86.93 0.44 30.76 16 12 O -0.57 -35.28 15.81 13.88 0.22 -35.06 16 13 N -0.60 -22.05 2.98 -822.62 -2.45 -24.50 16 14 C 0.10 2.59 6.33 86.36 0.55 3.14 16 15 C -0.13 -2.43 6.08 30.67 0.19 -2.24 16 16 C -0.08 -0.64 5.17 30.62 0.16 -0.48 16 17 C -0.17 -3.42 2.03 -10.86 -0.02 -3.44 16 18 C 0.41 5.02 9.01 71.98 0.65 5.67 16 19 O -0.73 -35.75 14.58 -127.47 -1.86 -37.60 16 20 O -0.81 -33.09 17.78 -127.47 -2.27 -35.36 16 21 C 0.10 3.19 5.52 86.22 0.48 3.67 16 22 H 0.15 6.38 7.74 -2.91 -0.02 6.36 16 23 H 0.22 4.01 8.06 -2.91 -0.02 3.99 16 24 H 0.12 1.83 8.14 -2.39 -0.02 1.81 16 25 H 0.05 1.55 6.37 -2.39 -0.02 1.54 16 26 H 0.13 1.30 8.14 -2.39 -0.02 1.28 16 27 H 0.03 0.87 8.14 -2.39 -0.02 0.85 16 28 H 0.14 -0.32 8.14 -2.38 -0.02 -0.34 16 29 H 0.12 0.12 8.14 -2.39 -0.02 0.10 16 30 H 0.07 2.60 8.03 -2.39 -0.02 2.58 16 31 H 0.21 -0.14 8.14 -2.39 -0.02 -0.16 16 32 H 0.20 0.19 8.14 -2.39 -0.02 0.17 16 33 H 0.32 15.28 8.90 -74.06 -0.66 14.62 16 34 H 0.32 12.94 8.90 -74.06 -0.66 12.28 16 35 H 0.07 3.17 4.78 -2.39 -0.01 3.16 16 36 H 0.12 2.22 8.14 -2.39 -0.02 2.20 16 Total: -1.00 -128.46 329.50 -5.48 -133.94 By element: Atomic # 1 Polarization: 52.01 SS G_CDS: -1.57 Total: 50.44 kcal Atomic # 6 Polarization: 64.50 SS G_CDS: 4.35 Total: 68.85 kcal Atomic # 7 Polarization: -39.05 SS G_CDS: -4.34 Total: -43.38 kcal Atomic # 8 Polarization: -206.05 SS G_CDS: -3.24 Total: -209.30 kcal Atomic # 35 Polarization: 0.13 SS G_CDS: -0.69 Total: -0.55 kcal Total: -128.46 -5.48 -133.94 kcal The number of atoms in the molecule is 36 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. REAL300009850763.mol2 37 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 50.518 kcal (2) G-P(sol) polarization free energy of solvation -128.459 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -77.941 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.483 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -133.942 kcal (6) G-S(sol) free energy of system = (1) + (5) -83.424 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.85 seconds