Wall clock time and date at job start Thu Jan 16 2020 20:23:44 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 1.21597 * 1 3 3 N 1.34773 * 120.00050 * 2 1 4 4 C 1.46499 * 119.99682 * 0.27127 * 3 2 1 5 5 H 1.08999 * 115.52880 * 350.47325 * 4 3 2 6 6 C 1.52939 * 117.45367 * 204.99926 * 4 3 2 7 7 H 1.09007 * 119.50506 * 5.64838 * 6 4 3 8 8 C 1.54577 * 118.19955 * 160.76938 * 6 4 3 9 9 C 1.54947 * 102.85757 * 85.43169 * 8 6 4 10 10 N 1.48121 * 103.25595 * 322.56775 * 9 8 6 11 11 C 1.34778 * 127.04064 * 219.23191 * 10 9 8 12 12 O 1.21522 * 120.00202 * 354.49640 * 11 10 9 13 13 C 1.48096 * 119.99782 * 174.50008 * 11 10 9 14 14 C 1.39550 * 119.96605 * 6.91753 * 13 11 10 15 15 C 1.37944 * 119.91311 * 180.02562 * 14 13 11 16 16 C 1.39097 * 119.90597 * 359.97438 * 15 14 13 17 17 C 1.39437 * 120.34506 * 0.02562 * 16 15 14 18 18 C 1.37906 * 119.80028 * 359.72613 * 17 16 15 19 19 C 1.50541 * 107.92611 * 180.02562 * 17 16 15 20 20 O 1.42653 * 109.35210 * 0.02562 * 19 17 16 21 Xx 1.42090 * 108.78307 * 359.97438 * 20 19 17 22 21 O 1.42006 * 126.46875 * 179.97438 * 21 20 19 23 22 C 1.47525 * 105.91209 * 39.23115 * 10 9 8 24 23 H 1.09000 * 117.67475 * 115.40153 * 23 10 9 25 24 C 1.47519 * 119.99781 * 180.26855 * 2 1 3 26 25 N 1.31168 * 122.57957 * 179.75351 * 25 2 1 27 26 S 1.56195 * 108.93850 * 179.97438 * 26 25 2 28 27 N 1.69340 * 97.39883 * 359.97438 * 27 26 25 29 28 C 1.30928 * 106.29599 * 359.75414 * 28 27 26 30 29 O 1.35797 * 123.73746 * 180.19975 * 29 28 27 31 30 H 0.96998 * 119.99719 * 180.27132 * 3 2 1 32 31 H 1.08999 * 110.73266 * 203.76633 * 8 6 4 33 32 H 1.08994 * 110.73718 * 326.90540 * 8 6 4 34 33 H 1.08993 * 110.66136 * 81.01198 * 9 8 6 35 34 H 1.09002 * 110.65662 * 204.12860 * 9 8 6 36 35 H 1.07996 * 120.04552 * 359.97438 * 14 13 11 37 36 H 1.07996 * 120.04794 * 180.02562 * 15 14 13 38 37 H 1.07998 * 120.01446 * 180.29403 * 18 17 16 39 38 H 1.09004 * 109.50133 * 119.98492 * 19 17 16 40 39 H 1.08994 * 109.50415 * 240.01454 * 19 17 16 41 40 H 0.96696 * 114.00283 * 0.02562 * 22 21 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 1.2160 0.0000 0.0000 3 7 1.8898 1.1672 0.0000 4 6 1.1573 2.4358 0.0060 5 1 0.0817 2.3580 -0.1526 6 6 1.8676 3.6629 -0.5675 7 1 2.8421 3.5462 -1.0417 8 6 1.0057 4.8742 -0.9911 9 6 0.8406 5.6601 0.3340 10 7 0.7040 4.5898 1.3488 11 6 -0.1189 4.5834 2.4162 12 8 -0.7796 5.5686 2.6801 13 6 -0.2179 3.3757 3.2676 14 6 0.6434 2.2989 3.0527 15 6 0.5498 1.1743 3.8460 16 6 -0.4024 1.1169 4.8583 17 6 -1.2648 2.1908 5.0760 18 6 -1.1688 3.3177 4.2868 19 6 -2.1686 1.8336 6.2256 20 8 -1.8386 0.5289 6.6987 21 8 -0.1450 -1.2510 6.0678 22 6 1.6531 3.5325 0.9519 23 1 2.4846 3.3203 1.6239 24 6 1.9535 -1.2776 -0.0060 25 7 3.2639 -1.3366 -0.0110 26 16 3.7037 -2.8354 -0.0158 27 7 2.1538 -3.5175 -0.0107 28 6 1.3114 -2.5154 0.0002 29 8 -0.0383 -2.6648 0.0112 30 1 2.8598 1.1671 -0.0040 31 1 1.5266 5.4771 -1.7350 32 1 0.0385 4.5456 -1.3713 33 1 1.7229 6.2683 0.5329 34 1 -0.0561 6.2791 0.3047 35 1 1.3816 2.3457 2.2659 36 1 1.2156 0.3399 3.6819 37 1 -1.8318 4.1533 4.4555 38 1 -2.0363 2.5565 7.0307 39 1 -3.2059 1.8482 5.8912 40 1 -0.5142 -1.7887 6.7817 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300034187636.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 20:23:44 Heat of formation + Delta-G solvation = 81.351721 kcal Electronic energy + Delta-G solvation = -33902.027855 eV Core-core repulsion = 29045.503297 eV Total energy + Delta-G solvation = -4856.524558 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 374.091 amu Computer time = 13.22 seconds Orbital eigenvalues (eV) -42.45929 -41.34938 -40.73360 -39.67281 -39.00139 -36.42386 -35.81680 -34.71780 -33.40630 -33.29317 -32.90644 -32.60165 -32.06121 -30.91235 -27.46737 -26.95948 -26.05358 -24.12363 -23.87612 -23.03164 -22.18509 -21.83900 -21.14102 -20.64556 -19.56056 -18.66971 -18.47232 -17.67330 -17.46521 -16.96020 -16.66117 -16.51584 -16.39939 -16.17706 -15.92229 -15.74762 -15.66557 -15.30215 -15.19534 -15.08511 -14.95002 -14.72331 -14.33894 -14.15929 -13.81230 -13.63564 -13.44400 -13.32506 -12.92710 -12.60633 -12.56009 -12.38230 -11.90341 -11.69334 -11.64288 -11.37075 -11.24034 -11.11376 -11.04345 -10.98010 -10.59007 -10.43431 -10.33390 -10.14836 -9.89184 -9.61319 -8.58603 -7.06648 -3.22219 -1.21530 -0.63049 -0.44629 0.74177 1.06354 1.28457 1.38421 1.49971 1.89889 2.02990 2.21892 2.53056 2.59760 2.72474 2.84957 3.09152 3.26806 3.33219 3.49757 3.60752 3.80463 3.84412 4.00740 4.04049 4.14864 4.22117 4.23157 4.25721 4.37405 4.37834 4.43029 4.51822 4.57658 4.64235 4.70882 4.79736 4.84715 4.86109 5.13193 5.23557 5.24798 5.38829 6.12143 6.17967 6.24828 6.50895 6.69205 7.09475 7.17681 Molecular weight = 374.09amu Principal moments of inertia in cm(-1) A = 0.006856 B = 0.004408 C = 0.002908 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 4083.248803 B = 6351.180313 C = 9626.488728 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.543 6.543 2 C 0.612 3.388 3 N -0.672 5.672 4 C 0.073 3.927 5 H 0.114 0.886 6 C -0.114 4.114 7 H 0.167 0.833 8 C -0.104 4.104 9 C 0.108 3.892 10 N -0.584 5.584 11 C 0.589 3.411 12 O -0.543 6.543 13 C -0.108 4.108 14 C -0.048 4.048 15 C -0.124 4.124 16 C 0.282 3.718 17 C -0.068 4.068 18 C -0.015 4.015 19 C 0.077 3.923 20 O -0.498 6.498 21 O -0.678 6.678 22 C 0.013 3.987 23 H 0.169 0.831 24 C -0.085 4.085 25 N -0.463 5.463 26 S 0.516 5.484 27 N -0.649 5.649 28 C 0.354 3.646 29 O -0.732 6.732 30 H 0.424 0.576 31 H 0.129 0.871 32 H 0.071 0.929 33 H 0.109 0.891 34 H 0.088 0.912 35 H 0.204 0.796 36 H 0.167 0.833 37 H 0.209 0.791 38 H 0.111 0.889 39 H 0.093 0.907 40 H 0.347 0.653 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.681 26.630 -1.020 28.353 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 -0.418 6.418 2 C 0.394 3.606 3 N -0.325 5.325 4 C -0.035 4.035 5 H 0.132 0.868 6 C -0.134 4.134 7 H 0.185 0.815 8 C -0.142 4.142 9 C -0.012 4.012 10 N -0.315 5.315 11 C 0.378 3.622 12 O -0.421 6.421 13 C -0.111 4.111 14 C -0.065 4.065 15 C -0.141 4.141 16 C 0.272 3.728 17 C -0.068 4.068 18 C -0.033 4.033 19 C -0.004 4.004 20 O -0.443 6.443 21 O -0.510 6.510 22 C -0.092 4.092 23 H 0.186 0.814 24 C -0.273 4.273 25 N -0.313 5.313 26 S 0.555 5.445 27 N -0.522 5.522 28 C 0.137 3.863 29 O -0.644 6.644 30 H 0.263 0.737 31 H 0.147 0.853 32 H 0.089 0.911 33 H 0.127 0.873 34 H 0.106 0.894 35 H 0.220 0.780 36 H 0.185 0.815 37 H 0.226 0.774 38 H 0.128 0.872 39 H 0.111 0.889 40 H 0.183 0.817 Dipole moment (debyes) X Y Z Total from point charges 9.884 26.430 -1.259 28.246 hybrid contribution -1.633 -1.538 1.115 2.505 sum 8.251 24.892 -0.144 26.224 Atomic orbital electron populations 1.90822 1.14683 1.86742 1.49534 1.16809 0.85705 0.82234 0.75866 1.44842 1.10651 1.02247 1.74796 1.22278 0.97754 0.79934 1.03496 0.86769 1.24392 1.03299 0.93615 0.92089 0.81550 1.22544 1.00435 0.93945 0.97262 1.22971 1.04232 0.89408 0.84590 1.48251 1.38133 1.19755 1.25358 1.17349 0.79060 0.85878 0.79925 1.90821 1.45297 1.34939 1.71087 1.20305 0.97521 0.95577 0.97664 1.22738 1.00120 0.87197 0.96458 1.21896 0.99325 1.01109 0.91799 1.30736 1.00468 0.58720 0.82925 1.22900 0.95069 0.89090 0.99770 1.21298 0.97072 0.95146 0.89785 1.21080 0.96391 0.90330 0.92608 1.95024 1.63635 1.28456 1.57184 1.93496 1.60865 1.40707 1.55963 1.23719 0.95996 0.93895 0.95636 0.81412 1.22471 0.88598 0.97724 1.18556 1.71934 1.15271 1.28015 1.16068 1.81055 1.15620 0.88437 1.59344 1.77111 1.01897 1.28844 1.44390 1.21233 0.92640 0.86884 0.85495 1.93870 1.06160 1.91876 1.72539 0.73731 0.85262 0.91073 0.87317 0.89355 0.77975 0.81546 0.77422 0.87210 0.88916 0.81729 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 150. 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 -28.49 15.29 13.46 0.21 -28.28 16 2 C 0.61 25.97 7.81 86.69 0.68 26.65 16 3 N -0.67 -17.13 5.43 -445.70 -2.42 -19.55 16 4 C 0.07 1.38 5.20 45.00 0.23 1.61 16 5 H 0.11 2.95 7.40 -2.39 -0.02 2.93 16 6 C -0.11 -0.93 6.98 -9.94 -0.07 -1.00 16 7 H 0.17 0.49 8.14 -2.38 -0.02 0.47 16 8 C -0.10 -0.61 6.86 31.80 0.22 -0.39 16 9 C 0.11 0.83 7.07 86.73 0.61 1.44 16 10 N -0.58 -7.69 3.24 -790.82 -2.56 -10.26 16 11 C 0.59 10.77 7.86 86.86 0.68 11.45 16 12 O -0.54 -12.26 16.60 -3.78 -0.06 -12.33 16 13 C -0.11 -2.03 5.88 -20.04 -0.12 -2.15 16 14 C -0.05 -0.99 8.86 22.52 0.20 -0.79 16 15 C -0.12 -3.39 10.08 22.41 0.23 -3.16 16 16 C 0.28 8.90 10.27 22.77 0.23 9.13 16 17 C -0.07 -1.60 6.30 -19.70 -0.12 -1.72 16 18 C -0.01 -0.26 9.58 22.50 0.22 -0.05 16 19 C 0.08 2.00 7.74 71.19 0.55 2.55 16 20 O -0.50 -20.11 15.05 -128.57 -1.94 -22.04 16 21 O -0.68 -33.51 18.54 -128.57 -2.38 -35.90 16 22 C 0.01 0.15 4.15 45.16 0.19 0.33 16 23 H 0.17 1.04 7.22 -2.39 -0.02 1.02 16 24 C -0.08 -4.13 6.69 41.98 0.28 -3.84 16 25 N -0.46 -18.02 10.83 -77.91 -0.84 -18.86 16 26 S 0.52 20.32 24.20 -56.49 -1.37 18.95 16 27 N -0.65 -36.68 12.18 -177.22 -2.16 -38.84 16 28 C 0.35 21.98 8.19 85.12 0.70 22.67 16 29 O -0.73 -55.26 17.64 -73.79 -1.30 -56.56 16 30 H 0.42 8.24 8.31 -92.71 -0.77 7.47 16 31 H 0.13 0.03 8.14 -2.39 -0.02 0.01 16 32 H 0.07 0.68 8.14 -2.39 -0.02 0.66 16 33 H 0.11 0.37 8.14 -2.39 -0.02 0.35 16 34 H 0.09 0.84 7.90 -2.39 -0.02 0.83 16 35 H 0.20 3.46 2.63 -3.82 -0.01 3.45 16 36 H 0.17 4.93 8.06 -2.91 -0.02 4.91 16 37 H 0.21 2.50 7.65 -2.91 -0.02 2.48 16 38 H 0.11 2.13 8.14 -2.38 -0.02 2.11 16 39 H 0.09 2.06 8.14 -2.39 -0.02 2.04 16 40 H 0.35 15.01 9.30 -74.06 -0.69 14.32 16 Total: -1.00 -106.07 365.81 -11.81 -117.88 By element: Atomic # 1 Polarization: 44.72 SS G_CDS: -1.69 Total: 43.04 kcal Atomic # 6 Polarization: 58.04 SS G_CDS: 4.70 Total: 62.74 kcal Atomic # 7 Polarization: -79.52 SS G_CDS: -7.99 Total: -87.51 kcal Atomic # 8 Polarization: -149.63 SS G_CDS: -5.48 Total: -155.11 kcal Atomic # 16 Polarization: 20.32 SS G_CDS: -1.37 Total: 18.95 kcal Total: -106.07 -11.81 -117.88 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. REAL300034187636.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 199.231 kcal (2) G-P(sol) polarization free energy of solvation -106.067 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 93.164 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.812 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.879 kcal (6) G-S(sol) free energy of system = (1) + (5) 81.352 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.22 seconds