Wall clock time and date at job start Mon Jan 13 2020 20:21:32 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 1.21565 * 1 3 3 N 1.34780 * 119.99679 * 2 1 4 4 C 1.39664 * 120.00031 * 355.36076 * 3 2 1 5 5 C 1.38695 * 120.12716 * 34.99693 * 4 3 2 6 6 C 1.38296 * 120.03047 * 179.77173 * 5 4 3 7 7 Cl 1.73592 * 119.85703 * 180.27355 * 6 5 4 8 8 C 1.38486 * 120.28337 * 0.50325 * 6 5 4 9 9 C 1.38041 * 120.25270 * 359.74914 * 8 6 5 10 10 C 1.39205 * 119.96896 * 359.97438 * 9 8 6 11 11 C 1.48394 * 120.14119 * 179.97438 * 10 9 8 12 12 N 1.32881 * 126.66343 * 179.71206 * 11 10 9 13 13 N 1.28932 * 107.54475 * 179.87627 * 12 11 10 14 14 N 1.28733 * 109.11668 * 0.39057 * 13 12 11 15 15 N 1.28921 * 109.11796 * 359.75711 * 14 13 12 16 16 C 1.47824 * 120.00499 * 180.02562 * 2 1 3 17 17 C 1.39691 * 120.12979 * 180.02562 * 16 2 1 18 18 C 1.38100 * 120.23056 * 179.74656 * 17 16 2 19 19 C 1.38106 * 120.26882 * 359.97438 * 18 17 16 20 20 C 1.50575 * 132.24300 * 179.97438 * 19 18 17 21 21 O 1.42644 * 109.36893 * 180.02562 * 20 19 18 22 Xx 1.42087 * 108.82770 * 359.97438 * 21 20 19 23 22 O 1.42001 * 126.47577 * 179.97438 * 22 21 20 24 23 C 1.39641 * 119.89863 * 359.97438 * 19 18 17 25 24 C 1.38801 * 120.25797 * 0.02562 * 24 19 18 26 25 H 0.97001 * 120.00066 * 175.36310 * 3 2 1 27 26 H 1.07998 * 119.98685 * 359.97438 * 5 4 3 28 27 H 1.07995 * 119.86662 * 179.72608 * 8 6 5 29 28 H 1.08002 * 120.01776 * 180.02562 * 9 8 6 30 29 H 1.08008 * 119.88635 * 359.72387 * 17 16 2 31 30 H 1.07999 * 119.86887 * 179.97438 * 18 17 16 32 31 H 1.08997 * 109.50165 * 299.98848 * 20 19 18 33 32 H 1.09003 * 109.50206 * 60.05652 * 20 19 18 34 33 H 0.96705 * 113.99966 * 359.97438 * 23 22 21 35 34 H 1.07998 * 120.19881 * 179.97438 * 25 24 19 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 1.2156 0.0000 0.0000 3 7 1.8895 1.1673 0.0000 4 6 1.1945 2.3748 -0.0978 5 6 -0.0497 2.5123 0.4994 6 6 -0.7340 3.7104 0.4053 7 17 -2.2878 3.8798 1.1606 8 6 -0.1871 4.7740 -0.2929 9 6 1.0481 4.6483 -0.8963 10 6 1.7486 3.4490 -0.8033 11 6 3.0765 3.3095 -1.4509 12 7 3.8553 2.2329 -1.4403 13 7 4.9169 2.5145 -2.1156 14 7 4.8367 3.7269 -2.5410 15 7 3.7203 4.2389 -2.1493 16 6 1.9549 -1.2801 -0.0006 17 6 3.3518 -1.2832 0.0000 18 6 4.0445 -2.4779 0.0047 19 6 3.3618 -3.6784 0.0095 20 6 3.8304 -5.1094 0.0147 21 8 2.6987 -5.9777 0.0178 22 8 0.1806 -5.6722 0.0169 23 6 1.9654 -3.6850 0.0101 24 6 1.2603 -2.4895 0.0053 25 1 2.8571 1.1687 0.0679 26 1 -0.4829 1.6844 1.0410 27 1 -0.7293 5.7051 -0.3659 28 1 1.4712 5.4804 -1.4395 29 1 3.8920 -0.3479 -0.0037 30 1 5.1245 -2.4734 0.0047 31 1 4.4313 -5.2987 -0.8747 32 1 4.4314 -5.2922 0.9055 33 1 0.1107 -6.6367 0.0193 34 1 0.1803 -2.4957 0.0054 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) Cl: (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 REAL300019922056.mol2 35 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 20:21:32 Heat of formation + Delta-G solvation = 161.936496 kcal Electronic energy + Delta-G solvation = -27916.817101 eV Core-core repulsion = 23497.848634 eV Total energy + Delta-G solvation = -4418.968468 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.061 amu Computer time = 8.24 seconds Orbital eigenvalues (eV) -43.42655 -42.23522 -40.85905 -39.58353 -37.59965 -36.72213 -36.08014 -33.39346 -33.17874 -32.97465 -32.40803 -31.75710 -30.98967 -30.02948 -27.64052 -24.94679 -24.71776 -23.99720 -23.47454 -22.54923 -21.87156 -21.40134 -19.50554 -18.67409 -17.73778 -17.37791 -17.04951 -16.83360 -16.45908 -16.36322 -16.12135 -15.92066 -15.62576 -15.45369 -15.05495 -14.99458 -14.62355 -14.46596 -14.40639 -14.26313 -13.98641 -13.26430 -13.22843 -13.14982 -12.79199 -12.50403 -12.05214 -11.58490 -11.50407 -11.38165 -11.32383 -10.94632 -10.82668 -10.80807 -10.78430 -10.74489 -10.11009 -9.65179 -9.42529 -9.00914 -6.67837 -3.03229 -1.10860 -0.64678 -0.20445 0.13829 1.01697 1.16297 1.62021 1.94264 2.08238 2.09109 2.58277 2.69890 2.80556 3.09681 3.15270 3.27215 3.29837 3.63093 3.72365 4.00782 4.08948 4.15403 4.16960 4.21025 4.25633 4.29632 4.41088 4.59488 4.64516 4.74784 4.91262 4.94416 4.94780 5.11562 5.15233 5.43436 5.54183 5.62899 5.72201 6.08181 6.21742 6.70782 7.18240 8.89553 Molecular weight = 343.06amu Principal moments of inertia in cm(-1) A = 0.010216 B = 0.003778 C = 0.002816 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2740.211392 B = 7408.729386 C = 9942.211523 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.542 6.542 2 C 0.557 3.443 3 N -0.634 5.634 4 C 0.159 3.841 5 C -0.118 4.118 6 C -0.022 4.022 7 Cl -0.056 7.056 8 C -0.105 4.105 9 C -0.071 4.071 10 C -0.008 4.008 11 C 0.090 3.910 12 N -0.378 5.378 13 N -0.191 5.191 14 N -0.210 5.210 15 N -0.383 5.383 16 C -0.078 4.078 17 C -0.055 4.055 18 C -0.014 4.014 19 C -0.075 4.075 20 C 0.082 3.918 21 O -0.404 6.404 22 O -0.990 6.990 23 C 0.271 3.729 24 C -0.079 4.079 25 H 0.430 0.570 26 H 0.148 0.852 27 H 0.169 0.831 28 H 0.146 0.854 29 H 0.180 0.820 30 H 0.249 0.751 31 H 0.244 0.756 32 H 0.250 0.750 33 H 0.281 0.719 34 H 0.157 0.843 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.739 -2.124 8.307 10.318 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 -0.420 6.420 2 C 0.345 3.655 3 N -0.282 5.282 4 C 0.061 3.939 5 C -0.138 4.138 6 C -0.050 4.050 7 Cl -0.027 7.027 8 C -0.124 4.124 9 C -0.092 4.092 10 C -0.014 4.014 11 C -0.189 4.189 12 N -0.244 5.244 13 N -0.183 5.183 14 N -0.202 5.202 15 N -0.247 5.247 16 C -0.081 4.081 17 C -0.073 4.073 18 C -0.030 4.030 19 C -0.076 4.076 20 C 0.000 4.000 21 O -0.345 6.345 22 O -0.806 6.806 23 C 0.259 3.741 24 C -0.098 4.098 25 H 0.275 0.725 26 H 0.166 0.834 27 H 0.186 0.814 28 H 0.164 0.836 29 H 0.197 0.803 30 H 0.265 0.735 31 H 0.257 0.743 32 H 0.263 0.737 33 H 0.109 0.891 34 H 0.174 0.826 Dipole moment (debyes) X Y Z Total from point charges 5.580 -1.716 7.846 9.779 hybrid contribution -1.700 -1.176 0.112 2.070 sum 3.880 -2.891 7.958 9.313 Atomic orbital electron populations 1.90824 1.14239 1.87375 1.49570 1.18244 0.86972 0.83860 0.76417 1.43372 1.12492 1.02718 1.69655 1.17386 0.93258 0.85564 0.97660 1.20987 0.93981 0.97781 1.01092 1.20794 0.88941 0.95129 1.00182 1.98359 1.26160 1.97757 1.80434 1.21185 0.94971 0.99212 0.97032 1.21091 0.93684 0.96166 0.98253 1.17634 0.90921 0.95263 0.97553 1.24088 0.98533 0.90652 1.05636 1.74249 1.01807 1.26602 1.21694 1.77831 1.17295 1.10296 1.12839 1.77969 1.14010 1.04758 1.23423 1.74866 1.03373 1.30157 1.16294 1.19498 0.94221 0.88307 1.06113 1.22306 0.90910 1.02681 0.91378 1.21581 1.03750 0.83880 0.93824 1.23077 0.84604 1.01525 0.98439 1.23172 0.93646 0.82336 1.00803 1.95377 1.46384 1.64556 1.28222 1.93485 1.69967 1.17230 1.99891 1.29315 0.81682 0.53585 1.09542 1.21403 1.04809 0.86584 0.96999 0.72484 0.83420 0.81364 0.83650 0.80307 0.73488 0.74269 0.73720 0.89073 0.82605 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 135. 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 -0.54 -19.35 13.77 -3.92 -0.05 -19.40 16 2 C 0.56 16.47 7.62 86.78 0.66 17.13 16 3 N -0.63 -19.43 4.68 -305.58 -1.43 -20.86 16 4 C 0.16 5.44 6.30 38.42 0.24 5.68 16 5 C -0.12 -3.71 8.47 22.39 0.19 -3.52 16 6 C -0.02 -0.62 6.32 22.34 0.14 -0.48 16 7 Cl -0.06 -1.37 28.94 -2.72 -0.08 -1.45 16 8 C -0.11 -2.76 9.81 22.28 0.22 -2.54 16 9 C -0.07 -2.28 9.69 22.46 0.22 -2.07 16 10 C -0.01 -0.30 5.89 -19.92 -0.12 -0.42 16 11 C 0.09 4.11 7.88 137.39 1.08 5.19 16 12 N -0.38 -16.81 9.74 -52.26 -0.51 -17.32 16 13 N -0.19 -9.49 13.45 37.02 0.50 -8.99 16 14 N -0.21 -11.20 13.45 37.02 0.50 -10.70 16 15 N -0.38 -19.53 12.15 -52.26 -0.64 -20.16 16 16 C -0.08 -1.71 5.87 -20.09 -0.12 -1.82 16 17 C -0.05 -0.68 9.53 22.59 0.22 -0.47 16 18 C -0.01 -0.04 10.02 22.21 0.22 0.18 16 19 C -0.08 -0.69 6.31 -19.60 -0.12 -0.81 16 20 C 0.08 0.45 7.74 71.20 0.55 1.00 16 21 O -0.40 -11.37 15.05 -128.57 -1.93 -13.30 16 22 O -0.99 -57.68 18.54 -128.57 -2.38 -60.06 16 23 C 0.27 6.71 10.26 22.74 0.23 6.95 16 24 C -0.08 -2.05 9.64 22.70 0.22 -1.83 16 25 H 0.43 12.39 4.53 -92.71 -0.42 11.97 16 26 H 0.15 4.75 6.21 -2.91 -0.02 4.73 16 27 H 0.17 3.27 8.06 -2.91 -0.02 3.24 16 28 H 0.15 4.63 7.88 -2.91 -0.02 4.61 16 29 H 0.18 2.27 6.40 -2.91 -0.02 2.25 16 30 H 0.25 -2.19 8.06 -2.91 -0.02 -2.22 16 31 H 0.24 -1.09 8.14 -2.39 -0.02 -1.11 16 32 H 0.25 -1.41 8.14 -2.39 -0.02 -1.43 16 33 H 0.28 15.69 9.30 -74.05 -0.69 15.00 16 34 H 0.16 4.97 7.65 -2.91 -0.02 4.94 16 Total: -1.00 -104.61 325.53 -3.47 -108.09 By element: Atomic # 1 Polarization: 43.28 SS G_CDS: -1.28 Total: 42.00 kcal Atomic # 6 Polarization: 18.33 SS G_CDS: 3.83 Total: 22.17 kcal Atomic # 7 Polarization: -76.46 SS G_CDS: -1.58 Total: -78.04 kcal Atomic # 8 Polarization: -88.39 SS G_CDS: -4.37 Total: -92.77 kcal Atomic # 17 Polarization: -1.37 SS G_CDS: -0.08 Total: -1.45 kcal Total: -104.61 -3.47 -108.09 kcal The number of atoms in the molecule is 34 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. REAL300019922056.mol2 35 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 270.023 kcal (2) G-P(sol) polarization free energy of solvation -104.612 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 165.410 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.474 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -108.086 kcal (6) G-S(sol) free energy of system = (1) + (5) 161.936 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.25 seconds