Wall clock time and date at job start Mon Jan 13 2020 21:49:06 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 1.21921 * 1 3 3 O 1.21922 * 120.00219 * 2 1 4 4 C 1.50700 * 119.99845 * 179.97438 * 2 1 3 5 5 C 1.50699 * 110.91415 * 0.70318 * 4 2 1 6 6 O 1.21286 * 120.00191 * 236.03196 * 5 4 2 7 7 N 1.34778 * 120.00069 * 56.03002 * 5 4 2 8 8 C 1.39669 * 119.99976 * 185.28523 * 7 5 4 9 9 C 1.37842 * 119.65192 * 213.72633 * 8 7 5 10 10 C 1.40286 * 119.56960 * 180.02562 * 9 8 7 11 11 C 1.40776 * 120.97120 * 180.02562 * 10 9 8 12 12 C 1.35721 * 119.99409 * 179.97438 * 11 10 9 13 13 C 1.40473 * 120.84496 * 0.25602 * 12 11 10 14 Xx 1.57000 * 119.72168 * 179.72220 * 13 12 11 15 14 O 1.42003 * 119.99809 * 0.02562 * 14 13 12 16 15 O 1.41995 * 120.00093 * 179.97438 * 14 13 12 17 16 C 1.38438 * 120.55924 * 359.50023 * 13 12 11 18 17 C 1.40173 * 119.50231 * 0.47065 * 17 13 12 19 18 C 1.40752 * 120.99088 * 179.80683 * 18 17 13 20 19 C 1.35871 * 119.90736 * 179.97438 * 19 18 17 21 20 C 1.54635 * 111.07212 * 124.69213 * 4 2 1 22 21 C 1.51097 * 104.72610 * 142.68327 * 21 4 2 23 22 C 1.30529 * 111.10739 * 343.56327 * 22 21 4 24 23 C 1.51102 * 111.10119 * 0.02562 * 23 22 21 25 24 H 0.96995 * 119.99763 * 5.29108 * 7 5 4 26 25 H 1.08001 * 120.21322 * 0.05190 * 9 8 7 27 26 H 1.08000 * 120.00244 * 0.02562 * 11 10 9 28 27 H 1.07994 * 119.57773 * 179.97438 * 12 11 10 29 28 H 0.96694 * 114.00115 * 180.02562 * 15 14 13 30 29 H 0.96705 * 114.00155 * 180.02562 * 16 14 13 31 30 H 1.08004 * 120.24710 * 180.22951 * 17 13 12 32 31 H 1.07998 * 120.04988 * 359.95494 * 19 18 17 33 32 H 1.07994 * 119.55833 * 180.02562 * 20 19 18 34 33 H 1.09004 * 110.38518 * 261.49606 * 21 4 2 35 34 H 1.09005 * 110.38424 * 23.87018 * 21 4 2 36 35 H 1.08001 * 124.44608 * 163.58627 * 22 21 4 37 36 H 1.07997 * 124.45063 * 180.02562 * 23 22 21 38 37 H 1.09006 * 110.38771 * 257.62645 * 24 23 22 39 38 H 1.08992 * 110.38915 * 135.24788 * 24 23 22 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 1.0226 -2.4748 -0.0162 6 8 1.0865 -3.3205 0.8509 7 7 0.1018 -2.5811 -0.9946 8 6 -0.8494 -3.6029 -0.9504 9 6 -1.2982 -4.1681 -2.1248 10 6 -2.2540 -5.1939 -2.0784 11 6 -2.7325 -5.7922 -3.2594 12 6 -3.6570 -6.7835 -3.1914 13 6 -4.1524 -7.2225 -1.9524 14 8 -5.6924 -8.9537 -3.1109 15 8 -5.7308 -8.8155 -0.6556 16 6 -3.6984 -6.6579 -0.7728 17 6 -2.7433 -5.6330 -0.8208 18 6 -2.2630 -5.0341 0.3589 19 6 -1.3368 -4.0426 0.2867 20 6 2.9619 -1.3765 -1.1858 21 6 4.1747 -2.0878 -0.6324 22 6 4.1605 -2.0950 0.6728 23 6 2.9355 -1.3901 1.2074 24 1 0.0998 -1.9481 -1.7295 25 1 -0.9162 -3.8237 -3.0745 26 1 -2.3633 -5.4630 -4.2195 27 1 -4.0197 -7.2375 -4.1017 28 1 -6.3521 -9.6486 -2.9809 29 1 -6.3868 -9.5224 -0.7273 30 1 -4.0800 -7.0019 0.1772 31 1 -2.6303 -5.3619 1.3201 32 1 -0.9718 -3.5873 1.1954 33 1 2.5289 -1.9473 -2.0074 34 1 3.2289 -0.3734 -1.5184 35 1 4.9515 -2.5317 -1.2373 36 1 4.9240 -2.5455 1.2896 37 1 3.1947 -0.3906 1.5567 38 1 2.4851 -1.9699 2.0130 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850690.mol2 39 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 21:49:06 Heat of formation + Delta-G solvation = -21.371291 kcal Electronic energy + Delta-G solvation = -27015.951740 eV Core-core repulsion = 22829.625784 eV Total energy + Delta-G solvation = -4186.325957 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.118 amu Computer time = 1.08 seconds Orbital eigenvalues (eV) -42.37267 -41.55108 -39.74075 -38.38180 -37.57422 -35.59011 -34.92130 -33.96102 -33.13761 -32.56913 -31.49508 -30.90523 -29.57286 -29.09812 -24.89176 -24.86066 -23.44260 -23.28928 -22.24251 -20.21083 -19.87590 -19.10574 -18.38920 -17.96594 -17.35601 -17.32739 -16.70444 -16.15878 -15.95259 -15.79237 -15.69631 -15.41368 -15.33758 -15.14418 -15.04840 -14.74674 -14.43005 -14.03014 -14.00116 -13.70282 -13.66884 -13.37203 -13.15033 -13.06172 -12.33072 -12.13142 -12.07558 -11.68250 -11.33439 -11.21571 -11.17766 -11.07335 -10.40275 -10.29471 -10.18876 -9.85532 -9.76045 -9.63668 -9.06840 -6.57230 -2.87586 -1.09975 -0.65242 0.50696 1.17770 1.35649 1.64638 1.97038 2.62891 2.80984 2.88403 3.10226 3.27676 3.41498 3.53330 3.62453 3.66670 3.85949 3.91483 4.01051 4.09520 4.22866 4.29583 4.36029 4.46326 4.57042 4.57712 4.61115 4.73248 4.78490 4.83488 4.88401 4.92277 4.96707 5.09797 5.12788 5.14274 5.23781 5.51567 5.65569 6.03796 6.23425 6.43048 6.61353 6.97338 7.89952 8.23060 Molecular weight = 313.12amu Principal moments of inertia in cm(-1) A = 0.026026 B = 0.003054 C = 0.003045 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1075.570481 B = 9165.867131 C = 9191.917483 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.713 6.713 2 C 0.500 3.500 3 O -0.716 6.716 4 C -0.160 4.160 5 C 0.561 3.439 6 O -0.548 6.548 7 N -0.652 5.652 8 C 0.173 3.827 9 C -0.126 4.126 10 C -0.028 4.028 11 C -0.012 4.012 12 C -0.113 4.113 13 C 0.320 3.680 14 O -0.731 6.731 15 O -0.753 6.753 16 C -0.071 4.071 17 C -0.038 4.038 18 C -0.067 4.067 19 C -0.116 4.116 20 C -0.072 4.072 21 C -0.165 4.165 22 C -0.160 4.160 23 C -0.076 4.076 24 H 0.421 0.579 25 H 0.183 0.817 26 H 0.226 0.774 27 H 0.187 0.813 28 H 0.334 0.666 29 H 0.331 0.669 30 H 0.179 0.821 31 H 0.164 0.836 32 H 0.119 0.881 33 H 0.090 0.910 34 H 0.075 0.925 35 H 0.166 0.834 36 H 0.155 0.845 37 H 0.063 0.937 38 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.265 -11.239 -8.709 14.274 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 -0.630 6.630 2 C 0.337 3.663 3 O -0.633 6.633 4 C -0.165 4.165 5 C 0.351 3.649 6 O -0.426 6.426 7 N -0.294 5.294 8 C 0.077 3.923 9 C -0.146 4.146 10 C -0.029 4.029 11 C -0.029 4.029 12 C -0.130 4.130 13 C 0.314 3.686 14 O -0.563 6.563 15 O -0.585 6.585 16 C -0.089 4.089 17 C -0.039 4.039 18 C -0.085 4.085 19 C -0.136 4.136 20 C -0.109 4.109 21 C -0.182 4.182 22 C -0.178 4.178 23 C -0.113 4.113 24 H 0.260 0.740 25 H 0.201 0.799 26 H 0.242 0.758 27 H 0.204 0.796 28 H 0.168 0.832 29 H 0.166 0.834 30 H 0.196 0.804 31 H 0.181 0.819 32 H 0.137 0.863 33 H 0.108 0.892 34 H 0.094 0.906 35 H 0.183 0.817 36 H 0.172 0.828 37 H 0.081 0.919 38 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges 2.217 -10.251 -8.106 13.256 hybrid contribution -1.847 -1.191 0.619 2.283 sum 0.370 -11.442 -7.487 13.679 Atomic orbital electron populations 1.90646 1.18711 1.90907 1.62727 1.18269 0.85848 0.86626 0.75541 1.90633 1.74304 1.35394 1.62953 1.22847 0.97033 0.95666 1.00948 1.20129 0.80088 0.84803 0.79912 1.90571 1.72253 1.42131 1.37656 1.43347 1.29000 1.29931 1.27098 1.18269 0.89646 0.89309 0.95086 1.21125 0.99173 0.96117 0.98214 1.18276 0.96046 0.95955 0.92595 1.21496 0.91194 0.90007 1.00219 1.21369 0.97260 0.97651 0.96764 1.28593 0.75097 0.69527 0.95395 1.93455 1.64023 1.59376 1.39438 1.93466 1.64095 1.58680 1.42222 1.21743 0.94391 0.93084 0.99639 1.17567 0.96299 0.94997 0.94992 1.20989 0.94988 0.94258 0.98275 1.21037 0.96462 0.98203 0.97875 1.21237 0.93007 1.01287 0.95368 1.23461 0.98827 0.99733 0.96220 1.23371 0.97925 0.99453 0.97020 1.21128 0.93837 0.99993 0.96371 0.74030 0.79930 0.75788 0.79642 0.83156 0.83420 0.80373 0.81878 0.86254 0.89159 0.90648 0.81694 0.82766 0.91899 0.91214 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.71 -44.26 16.33 19.05 0.31 -43.95 16 2 C 0.50 28.91 6.75 71.24 0.48 29.39 16 3 O -0.72 -46.41 17.04 19.05 0.32 -46.09 16 4 C -0.16 -7.03 0.76 -52.56 -0.04 -7.07 16 5 C 0.56 22.69 5.80 87.66 0.51 23.20 16 6 O -0.55 -23.19 13.20 -3.05 -0.04 -23.23 16 7 N -0.65 -21.55 4.55 -303.57 -1.38 -22.93 16 8 C 0.17 4.64 6.26 38.24 0.24 4.88 16 9 C -0.13 -2.07 9.69 22.67 0.22 -1.85 16 10 C -0.03 -0.40 5.75 -21.25 -0.12 -0.52 16 11 C -0.01 -0.10 9.73 22.31 0.22 0.12 16 12 C -0.11 -1.51 9.65 22.23 0.21 -1.30 16 13 C 0.32 7.00 9.78 22.86 0.22 7.23 16 14 O -0.73 -26.32 17.20 -127.47 -2.19 -28.51 16 15 O -0.75 -28.74 17.19 -127.47 -2.19 -30.93 16 16 C -0.07 -1.36 9.49 22.79 0.22 -1.14 16 17 C -0.04 -0.68 5.74 -21.29 -0.12 -0.80 16 18 C -0.07 -1.40 9.74 22.33 0.22 -1.18 16 19 C -0.12 -3.29 8.55 22.16 0.19 -3.10 16 20 C -0.07 -2.52 5.89 30.53 0.18 -2.34 16 21 C -0.16 -4.79 10.77 26.26 0.28 -4.50 16 22 C -0.16 -5.08 10.78 26.26 0.28 -4.79 16 23 C -0.08 -3.15 5.69 30.53 0.17 -2.97 16 24 H 0.42 13.06 8.51 -92.71 -0.79 12.27 16 25 H 0.18 1.60 8.06 -2.91 -0.02 1.58 16 26 H 0.23 -0.44 8.06 -2.91 -0.02 -0.46 16 27 H 0.19 2.23 7.73 -2.91 -0.02 2.20 16 28 H 0.33 10.54 8.90 -74.06 -0.66 9.88 16 29 H 0.33 11.05 8.90 -74.05 -0.66 10.39 16 30 H 0.18 3.46 7.73 -2.91 -0.02 3.43 16 31 H 0.16 2.65 8.06 -2.91 -0.02 2.62 16 32 H 0.12 4.16 6.39 -2.91 -0.02 4.14 16 33 H 0.09 2.57 7.85 -2.39 -0.02 2.55 16 34 H 0.08 2.96 7.53 -2.38 -0.02 2.94 16 35 H 0.17 3.38 8.06 -2.91 -0.02 3.36 16 36 H 0.15 3.82 8.06 -2.91 -0.02 3.79 16 37 H 0.06 2.88 7.57 -2.38 -0.02 2.86 16 38 H 0.07 2.94 7.01 -2.39 -0.02 2.92 16 Total: -1.00 -93.73 334.72 -4.17 -97.89 By element: Atomic # 1 Polarization: 66.84 SS G_CDS: -2.36 Total: 64.48 kcal Atomic # 6 Polarization: 29.89 SS G_CDS: 3.36 Total: 33.25 kcal Atomic # 7 Polarization: -21.55 SS G_CDS: -1.38 Total: -22.93 kcal Atomic # 8 Polarization: -168.91 SS G_CDS: -3.79 Total: -172.70 kcal Total: -93.73 -4.17 -97.89 kcal The number of atoms in the molecule is 38 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. REAL300009850690.mol2 39 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 76.524 kcal (2) G-P(sol) polarization free energy of solvation -93.726 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -17.202 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.169 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.895 kcal (6) G-S(sol) free energy of system = (1) + (5) -21.371 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.08 seconds