Wall clock time and date at job start Mon Jan 13 2020 19:41:20 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= -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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 N 1.46499 * 109.47025 * 359.97438 * 4 2 1 6 6 S 1.65596 * 120.00448 * 265.00287 * 5 4 2 7 7 O 1.42098 * 106.40638 * 178.53774 * 6 5 4 8 8 O 1.42103 * 106.40394 * 311.46213 * 6 5 4 9 9 C 1.76200 * 107.21907 * 64.99791 * 6 5 4 10 10 C 1.38235 * 120.00381 * 270.27979 * 9 6 5 11 11 C 1.38233 * 120.00135 * 179.97438 * 10 9 6 12 12 C 1.38228 * 120.00283 * 359.97438 * 11 10 9 13 Xx 1.80996 * 120.00105 * 179.97438 * 12 11 10 14 13 F 7.63637 * 53.25531 * 67.29457 * 2 1 3 15 14 F 1.61000 * 90.00175 * 135.00250 * 13 12 11 16 15 F 1.61003 * 90.00188 * 314.99917 * 13 12 11 17 16 F 1.61001 * 89.99938 * 224.99978 * 13 12 11 18 17 F 1.61001 * 90.00062 * 44.99978 * 13 12 11 19 18 C 1.38233 * 120.00033 * 359.95625 * 12 11 10 20 19 C 1.38236 * 119.99994 * 89.99905 * 9 6 5 21 20 C 1.52997 * 109.47605 * 119.99662 * 4 2 1 22 21 C 1.53778 * 113.61583 * 327.50450 * 21 4 2 23 22 C 1.53778 * 87.08220 * 139.97503 * 22 21 4 24 23 C 1.53772 * 87.08324 * 334.56974 * 23 22 21 25 24 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 26 25 H 0.97004 * 120.00021 * 85.00555 * 5 4 2 27 26 H 1.08005 * 119.99485 * 359.96934 * 10 9 6 28 27 H 1.08001 * 119.99312 * 179.97438 * 11 10 9 29 28 H 1.07999 * 120.00601 * 180.02562 * 19 12 11 30 29 H 1.08002 * 120.00030 * 0.20909 * 20 9 6 31 30 H 1.09003 * 112.84876 * 196.19490 * 21 4 2 32 31 H 1.08993 * 113.61551 * 254.52971 * 22 21 4 33 32 H 1.09005 * 113.61073 * 25.43287 * 22 21 4 34 33 H 1.09009 * 113.60830 * 89.12000 * 23 22 21 35 34 H 1.08996 * 113.61827 * 220.01460 * 23 22 21 36 35 H 1.09000 * 113.61726 * 270.88041 * 24 23 22 37 36 H 1.09001 * 113.61921 * 139.97977 * 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 7 1.0209 -2.4185 0.0120 6 16 0.5783 -3.1221 1.4442 7 8 -0.3674 -4.1319 1.1200 8 8 1.7826 -3.3835 2.1519 9 6 -0.2921 -1.9059 2.3758 10 6 0.3969 -1.0665 3.2312 11 6 -0.2860 -0.1120 3.9616 12 6 -1.6577 0.0035 3.8363 13 9 -3.3492 2.3619 5.6449 14 9 -3.3914 1.6576 3.4804 15 9 -1.7124 0.8481 6.1061 16 9 -3.6720 0.1605 5.1727 17 9 -1.4317 2.3453 4.4137 18 6 -2.3466 -0.8348 2.9799 19 6 -1.6633 -1.7872 2.2469 20 6 2.8524 -1.3920 -1.2427 21 6 2.2501 -0.6889 -2.4706 22 6 3.6713 -0.1933 -2.7859 23 6 3.9695 -0.3359 -1.2841 24 1 2.5994 -1.3585 0.8964 25 1 0.6498 -2.7438 -0.8232 26 1 1.4687 -1.1566 3.3288 27 1 0.2524 0.5434 4.6301 28 1 -3.4183 -0.7443 2.8816 29 1 -2.2015 -2.4422 1.5778 30 1 3.2012 -2.4047 -1.4450 31 1 1.8522 -1.3771 -3.2162 32 1 1.5546 0.1115 -2.2179 33 1 4.2437 -0.8781 -3.4117 34 1 3.7057 0.8362 -3.1421 35 1 3.7441 0.5609 -0.7071 36 1 4.9597 -0.7392 -1.0718 RHF calculation, no. of doubly occupied orbitals= 66 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008134443.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 19:41:20 Heat of formation + Delta-G solvation = 195.537799 kcal Electronic energy + Delta-G solvation = -34509.741606 eV Core-core repulsion = 28709.785819 eV Total energy + Delta-G solvation = -5799.955787 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 20.86 seconds Orbital eigenvalues (eV) -44.42807 -44.31582 -44.20157 -44.14184 -43.65802 -41.10866 -40.75987 -38.48185 -38.18278 -37.12292 -35.59168 -34.35194 -33.09747 -32.81808 -28.86686 -26.37866 -24.77690 -24.52547 -24.27740 -21.14469 -20.68805 -19.55669 -19.48477 -18.62802 -17.70128 -17.21125 -16.64537 -16.50552 -16.35877 -16.13912 -15.84319 -15.54783 -15.44186 -15.41683 -15.18912 -14.82952 -14.77571 -14.52699 -14.44511 -14.22708 -14.20863 -14.06054 -14.03206 -13.94827 -13.74967 -13.65965 -13.57670 -13.38107 -13.33407 -13.09209 -13.08140 -12.89904 -12.60538 -12.46692 -12.31386 -11.94511 -11.59665 -11.52157 -11.40046 -11.33276 -11.00337 -10.92937 -10.83102 -9.94760 -9.84700 -8.99342 -5.31877 -4.86234 -3.43935 -1.31034 -0.73711 -0.60458 1.41649 1.82524 2.53243 2.56125 2.75066 2.88410 3.21830 3.42003 3.55257 3.77111 3.83237 3.87858 3.90968 4.00749 4.08738 4.09588 4.21111 4.29975 4.41020 4.42998 4.63486 4.73177 4.90082 4.96405 5.01469 5.13532 5.16343 5.28549 5.49211 5.86235 6.11088 8.33581 8.63617 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013965 B = 0.003956 C = 0.003449 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2004.532613 B = 7075.852877 C = 8116.659902 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.706 6.706 2 C 0.476 3.524 3 O -0.726 6.726 4 C 0.089 3.911 5 N -1.073 6.073 6 S 2.725 3.275 7 O -0.957 6.957 8 O -0.959 6.959 9 C -0.664 4.664 10 C 0.039 3.961 11 C -0.133 4.133 12 C 0.389 3.611 13 F -0.205 7.205 14 F -0.165 7.165 15 F -0.160 7.160 16 F -0.158 7.158 17 F -0.167 7.167 18 C -0.127 4.127 19 C 0.063 3.937 20 C -0.097 4.097 21 C -0.142 4.142 22 C -0.129 4.129 23 C -0.142 4.142 24 H 0.097 0.903 25 H 0.427 0.573 26 H 0.208 0.792 27 H 0.201 0.799 28 H 0.209 0.791 29 H 0.223 0.777 30 H 0.123 0.877 31 H 0.079 0.921 32 H 0.045 0.955 33 H 0.106 0.894 34 H 0.052 0.948 35 H 0.076 0.924 36 H 0.083 0.917 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.866 -12.427 -0.677 12.771 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 -0.623 6.623 2 C 0.313 3.687 3 O -0.643 6.643 4 C -0.021 4.021 5 N -0.834 5.834 6 S 2.809 3.191 7 O -0.947 6.947 8 O -0.949 6.949 9 C -0.745 4.745 10 C 0.021 3.979 11 C -0.151 4.151 12 C 0.384 3.616 13 F -0.205 7.205 14 F -0.163 7.163 15 F -0.159 7.159 16 F -0.156 7.156 17 F -0.166 7.166 18 C -0.145 4.145 19 C 0.045 3.955 20 C -0.117 4.117 21 C -0.179 4.179 22 C -0.166 4.166 23 C -0.180 4.180 24 H 0.115 0.885 25 H 0.263 0.737 26 H 0.225 0.775 27 H 0.218 0.782 28 H 0.226 0.774 29 H 0.239 0.761 30 H 0.141 0.859 31 H 0.098 0.902 32 H 0.064 0.936 33 H 0.124 0.876 34 H 0.071 0.929 35 H 0.094 0.906 36 H 0.102 0.898 Dipole moment (debyes) X Y Z Total from point charges 2.895 -12.848 -0.235 13.172 hybrid contribution -1.336 2.171 0.702 2.644 sum 1.560 -10.677 0.466 10.800 Atomic orbital electron populations 1.90601 1.18577 1.90867 1.62241 1.19023 0.86524 0.87514 0.75635 1.90637 1.74125 1.36271 1.63275 1.22038 0.90746 0.88047 1.01271 1.54857 1.57050 1.47860 1.23641 1.01267 0.73162 0.72165 0.72508 1.93589 1.63369 1.54283 1.83481 1.93600 1.44902 1.83102 1.73295 1.31965 1.07676 1.20838 1.14062 1.21502 1.01726 0.86596 0.88063 1.22146 0.88135 1.01096 1.03723 1.28005 0.80958 0.68497 0.84169 2.00000 1.98719 1.65969 1.55789 1.99924 1.98238 1.88256 1.29927 1.99918 1.95709 1.59233 1.61019 1.99918 1.94007 1.39607 1.82094 1.99924 1.82928 1.76261 1.57480 1.22289 1.06886 0.92060 0.93231 1.21553 0.91064 0.91287 0.91635 1.22627 0.96087 1.00183 0.92835 1.22911 0.97222 0.99818 0.97969 1.22737 0.96211 1.01111 0.96581 1.23070 0.97879 0.99684 0.97386 0.88532 0.73693 0.77523 0.78180 0.77393 0.76097 0.85929 0.90197 0.93587 0.87585 0.92936 0.90588 0.89845 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 435. 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 -36.98 16.52 19.05 0.31 -36.67 16 2 C 0.48 23.31 5.43 71.23 0.39 23.70 16 3 O -0.73 -41.92 15.14 19.04 0.29 -41.63 16 4 C 0.09 3.15 2.96 44.24 0.13 3.28 16 5 N -1.07 -30.68 4.96 -172.53 -0.86 -31.53 16 6 S 2.72 69.83 5.72 -56.49 -0.32 69.51 16 7 O -0.96 -25.01 17.28 -128.00 -2.21 -27.22 16 8 O -0.96 -26.79 16.63 -128.00 -2.13 -28.92 16 9 C -0.66 -17.05 5.14 22.27 0.11 -16.93 16 10 C 0.04 0.99 9.52 22.27 0.21 1.20 16 11 C -0.13 -3.62 8.62 22.27 0.19 -3.43 16 12 C 0.39 11.92 4.82 22.27 0.11 12.03 16 13 F -0.20 -9.58 16.66 44.97 0.75 -8.83 16 14 F -0.16 -6.92 15.31 44.97 0.69 -6.23 16 15 F -0.16 -6.10 15.31 44.97 0.69 -5.41 16 16 F -0.16 -5.85 15.30 44.97 0.69 -5.16 16 17 F -0.17 -7.28 15.32 44.97 0.69 -6.59 16 18 C -0.13 -3.16 8.62 22.27 0.19 -2.97 16 19 C 0.06 1.41 9.52 22.27 0.21 1.63 16 20 C -0.10 -3.01 3.83 -10.27 -0.04 -3.05 16 21 C -0.14 -4.70 7.29 31.12 0.23 -4.48 16 22 C -0.13 -3.68 8.08 31.12 0.25 -3.43 16 23 C -0.14 -4.52 7.39 31.12 0.23 -4.29 16 24 H 0.10 3.22 7.50 -2.39 -0.02 3.20 16 25 H 0.43 10.54 8.84 -96.75 -0.85 9.68 16 26 H 0.21 4.17 7.62 -2.91 -0.02 4.15 16 27 H 0.20 4.81 7.40 -2.91 -0.02 4.79 16 28 H 0.21 4.22 7.40 -2.91 -0.02 4.20 16 29 H 0.22 3.39 7.62 -2.91 -0.02 3.36 16 30 H 0.12 2.90 8.14 -2.39 -0.02 2.88 16 31 H 0.08 2.18 8.14 -2.39 -0.02 2.16 16 32 H 0.05 2.02 6.04 -2.38 -0.01 2.01 16 33 H 0.11 2.25 8.14 -2.38 -0.02 2.23 16 34 H 0.05 1.59 8.14 -2.39 -0.02 1.57 16 35 H 0.08 3.12 5.84 -2.39 -0.01 3.10 16 36 H 0.08 2.12 8.14 -2.39 -0.02 2.10 16 Total: -1.00 -79.70 334.32 -0.28 -79.98 By element: Atomic # 1 Polarization: 46.53 SS G_CDS: -1.09 Total: 45.44 kcal Atomic # 6 Polarization: 1.05 SS G_CDS: 2.22 Total: 3.27 kcal Atomic # 7 Polarization: -30.68 SS G_CDS: -0.86 Total: -31.53 kcal Atomic # 8 Polarization: -130.71 SS G_CDS: -3.74 Total: -134.44 kcal Atomic # 9 Polarization: -35.73 SS G_CDS: 3.50 Total: -32.23 kcal Atomic # 16 Polarization: 69.83 SS G_CDS: -0.32 Total: 69.51 kcal Total: -79.70 -0.28 -79.98 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. REAL300008134443.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 275.522 kcal (2) G-P(sol) polarization free energy of solvation -79.702 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 195.820 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.282 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -79.984 kcal (6) G-S(sol) free energy of system = (1) + (5) 195.538 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.86 seconds