Wall clock time and date at job start Mon Jan 13 2020 18:56:15 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 H 1.09005 * 112.84761 * 10.32732 * 4 2 1 6 6 C 1.53785 * 113.61369 * 239.13919 * 4 2 1 7 7 C 1.53780 * 87.08016 * 220.01516 * 6 4 2 8 8 C 1.53777 * 113.61834 * 141.52769 * 4 2 1 9 9 H 1.08998 * 113.70673 * 254.48453 * 8 4 2 10 10 N 1.46500 * 113.65368 * 25.42870 * 8 4 2 11 11 S 1.65600 * 119.99805 * 211.95078 * 10 8 4 12 12 O 1.42106 * 106.39930 * 178.53709 * 11 10 8 13 13 O 1.42095 * 106.40159 * 311.45216 * 11 10 8 14 14 C 1.76199 * 107.22049 * 64.99612 * 11 10 8 15 15 C 1.38212 * 119.99702 * 270.27275 * 14 11 10 16 16 C 1.38254 * 119.99866 * 180.02562 * 15 14 11 17 17 C 1.38219 * 120.00249 * 359.97438 * 16 15 14 18 18 C 1.38256 * 119.99439 * 359.97438 * 17 16 15 19 Xx 1.81006 * 119.99840 * 179.97438 * 18 17 16 20 19 F 7.41331 * 80.16947 * 305.56264 * 2 1 3 21 20 F 1.61003 * 89.99857 * 315.00208 * 19 18 17 22 21 F 1.61001 * 89.99848 * 135.00021 * 19 18 17 23 22 F 1.61001 * 89.99719 * 45.00009 * 19 18 17 24 23 F 1.60995 * 89.99986 * 225.00075 * 19 18 17 25 24 C 1.38215 * 120.00488 * 359.81491 * 18 17 16 26 25 H 1.08997 * 113.61478 * 334.56092 * 6 4 2 27 26 H 1.08994 * 113.61720 * 105.46882 * 6 4 2 28 27 H 1.09000 * 113.61809 * 139.97674 * 7 6 4 29 28 H 1.09006 * 113.61555 * 270.87854 * 7 6 4 30 29 H 0.96995 * 119.99856 * 31.93963 * 10 8 4 31 30 H 1.08003 * 120.00266 * 359.97438 * 15 14 11 32 31 H 1.08000 * 120.00052 * 179.97438 * 16 15 14 33 32 H 1.07994 * 120.00556 * 179.97438 * 17 16 15 34 33 H 1.08000 * 120.00230 * 180.02562 * 25 18 17 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 1 1.3287 -2.1665 -0.1699 6 6 2.9068 -1.4713 1.2165 7 6 3.9230 -2.0973 0.2468 8 6 3.2362 -1.2910 -0.8705 9 1 3.1279 -1.8431 -1.8041 10 7 3.8034 0.0460 -1.0628 11 16 4.5789 0.4208 -2.4771 12 8 4.9775 1.7804 -2.3681 13 8 5.4919 -0.6390 -2.7272 14 6 3.3771 0.3563 -3.7640 15 6 3.1481 -0.8291 -4.4369 16 6 2.2054 -0.8796 -5.4470 17 6 1.4917 0.2552 -5.7836 18 6 1.7201 1.4406 -5.1098 19 9 -0.0465 4.2482 -5.9420 20 9 1.0304 2.6170 -7.1119 21 9 0.5415 3.2366 -3.9901 22 9 -0.5712 2.0616 -5.5919 23 9 2.1431 3.7920 -5.5102 24 6 2.6594 1.4901 -4.0970 25 1 3.2381 -0.5257 1.6455 26 1 2.5312 -2.1685 1.9654 27 1 4.9523 -1.7931 0.4365 28 1 3.8131 -3.1761 0.1357 29 1 3.7245 0.7117 -0.3618 30 1 3.7061 -1.7157 -4.1741 31 1 2.0268 -1.8057 -5.9730 32 1 0.7557 0.2159 -6.5729 33 1 2.8375 2.4160 -3.5704 RHF calculation, no. of doubly occupied orbitals= 63 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300008021427.mol2 34 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 18:56:15 Heat of formation + Delta-G solvation = 231.198924 kcal Electronic energy + Delta-G solvation = -32492.855447 eV Core-core repulsion = 26849.983662 eV Total energy + Delta-G solvation = -5642.871786 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 31.88 seconds Orbital eigenvalues (eV) -42.95858 -42.76269 -42.64305 -42.50000 -42.28098 -40.27526 -39.25862 -37.31075 -36.09962 -35.94905 -32.60588 -32.43277 -32.03213 -31.78580 -25.70778 -24.55299 -24.23567 -23.32659 -19.92068 -19.52911 -18.38748 -17.97654 -17.67636 -16.70891 -16.59008 -15.41784 -15.06849 -14.88799 -14.63479 -14.39206 -14.12405 -13.88329 -13.60319 -13.49329 -13.29581 -13.21999 -13.11194 -13.06452 -12.85326 -12.70765 -12.66599 -12.43706 -12.32719 -12.27721 -12.23846 -12.19077 -12.07170 -12.05417 -11.95645 -11.84005 -11.47741 -11.01853 -10.94667 -10.61630 -10.39642 -10.25083 -10.09111 -9.83075 -9.81159 -9.14677 -7.78968 -7.68207 -7.11534 -3.79810 -3.29743 -2.38619 -0.33123 0.04003 0.30555 2.28211 2.92786 3.42608 3.57706 3.63526 4.00686 4.06181 4.13578 4.57455 4.75708 4.77326 4.94047 5.03189 5.10297 5.17132 5.20222 5.22005 5.41163 5.46698 5.98155 6.13472 6.23484 6.29068 6.44592 6.56658 6.67466 7.00288 7.60679 10.41759 10.76976 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.013377 B = 0.004998 C = 0.004432 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2092.691365 B = 5600.914809 C = 6315.782782 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.692 6.692 2 C 0.503 3.497 3 O -0.687 6.687 4 C -0.190 4.190 5 H 0.091 0.909 6 C -0.120 4.120 7 C -0.148 4.148 8 C 0.143 3.857 9 H 0.083 0.917 10 N -1.056 6.056 11 S 2.692 3.308 12 O -0.943 6.943 13 O -0.945 6.945 14 C -0.624 4.624 15 C -0.011 4.011 16 C -0.084 4.084 17 C -0.059 4.059 18 C 0.346 3.654 19 F -0.137 7.137 20 F -0.194 7.194 21 F -0.118 7.118 22 F -0.171 7.171 23 F -0.165 7.165 24 C 0.000 4.000 25 H 0.083 0.917 26 H 0.060 0.940 27 H 0.071 0.929 28 H 0.086 0.914 29 H 0.441 0.559 30 H 0.180 0.820 31 H 0.185 0.815 32 H 0.187 0.813 33 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.780 -10.544 -9.344 16.601 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 -0.608 6.608 2 C 0.338 3.662 3 O -0.603 6.603 4 C -0.212 4.212 5 H 0.109 0.891 6 C -0.157 4.157 7 C -0.187 4.187 8 C 0.034 3.966 9 H 0.101 0.899 10 N -0.828 5.828 11 S 2.773 3.227 12 O -0.933 6.933 13 O -0.935 6.935 14 C -0.703 4.703 15 C -0.029 4.029 16 C -0.102 4.102 17 C -0.076 4.076 18 C 0.338 3.662 19 F -0.137 7.137 20 F -0.192 7.192 21 F -0.117 7.117 22 F -0.168 7.168 23 F -0.163 7.163 24 C -0.018 4.018 25 H 0.101 0.899 26 H 0.079 0.921 27 H 0.090 0.910 28 H 0.105 0.895 29 H 0.289 0.711 30 H 0.198 0.802 31 H 0.202 0.798 32 H 0.204 0.796 33 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges 9.406 -10.084 -9.603 16.804 hybrid contribution -1.617 1.012 -0.404 1.950 sum 7.790 -9.071 -10.007 15.592 Atomic orbital electron populations 1.90664 1.18190 1.90364 1.61535 1.17949 0.86096 0.85755 0.76399 1.90405 1.72827 1.34085 1.62958 1.24205 0.96241 1.04952 0.95846 0.89115 1.22660 0.96246 1.00714 0.96111 1.23410 0.99179 0.99250 0.96881 1.21433 0.95641 0.81968 0.97581 0.89895 1.55272 1.74026 1.21677 1.31847 1.02462 0.73508 0.73974 0.72791 1.93635 1.80190 1.34070 1.85401 1.93622 1.57556 1.57028 1.85279 1.32227 1.20129 0.95823 1.22159 1.21630 0.93306 0.97147 0.90832 1.21597 0.94598 0.95685 0.98286 1.22064 0.99894 0.85590 1.00088 1.26748 0.86076 0.55063 0.98300 1.99997 1.66143 1.95991 1.51602 1.99919 1.95579 1.80290 1.43374 1.99927 1.86221 1.95568 1.29957 1.99921 1.65924 1.70287 1.80702 1.99921 1.48849 1.89702 1.77854 1.21311 0.87973 1.00958 0.91604 0.89855 0.92097 0.90995 0.89502 0.71107 0.80239 0.79833 0.79630 0.79035 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 797. 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 -0.69 -23.08 18.00 -20.23 -0.36 -23.44 16 2 C 0.50 14.30 7.32 36.00 0.26 14.56 16 3 O -0.69 -20.27 14.54 -20.23 -0.29 -20.56 16 4 C -0.19 -3.89 4.18 -90.96 -0.38 -4.28 16 5 H 0.09 1.75 8.14 -51.93 -0.42 1.33 16 6 C -0.12 -2.07 7.46 -25.92 -0.19 -2.26 16 7 C -0.15 -2.03 7.88 -25.83 -0.20 -2.23 16 8 C 0.14 2.27 4.29 -67.03 -0.29 1.98 16 9 H 0.08 1.00 7.71 -51.93 -0.40 0.60 16 10 N -1.06 -17.95 4.73 -4.12 -0.02 -17.97 16 11 S 2.69 39.25 5.69 -107.50 -0.61 38.64 16 12 O -0.94 -16.47 17.28 -57.17 -0.99 -17.46 16 13 O -0.95 -13.28 17.05 -57.17 -0.97 -14.26 16 14 C -0.62 -7.89 5.95 -39.58 -0.24 -8.13 16 15 C -0.01 -0.09 9.18 -39.58 -0.36 -0.45 16 16 C -0.08 -0.53 10.05 -39.58 -0.40 -0.93 16 17 C -0.06 -0.57 8.62 -39.58 -0.34 -0.91 16 18 C 0.35 5.10 4.82 -39.58 -0.19 4.91 16 19 F -0.14 -3.14 16.66 2.25 0.04 -3.10 16 20 F -0.19 -3.58 15.32 2.25 0.03 -3.54 16 21 F -0.12 -2.68 15.30 2.25 0.03 -2.64 16 22 F -0.17 -3.41 15.31 2.25 0.03 -3.38 16 23 F -0.16 -3.33 15.32 2.25 0.03 -3.29 16 24 C 0.00 0.00 8.10 -39.58 -0.32 -0.32 16 25 H 0.08 1.56 8.03 -51.93 -0.42 1.14 16 26 H 0.06 0.95 8.14 -51.93 -0.42 0.52 16 27 H 0.07 0.92 8.14 -51.93 -0.42 0.50 16 28 H 0.09 0.96 8.14 -51.93 -0.42 0.54 16 29 H 0.44 8.55 6.47 -34.47 -0.22 8.32 16 30 H 0.18 0.92 7.62 -52.48 -0.40 0.52 16 31 H 0.18 0.27 8.06 -52.49 -0.42 -0.16 16 32 H 0.19 1.45 7.40 -52.49 -0.39 1.06 16 33 H 0.19 3.09 6.96 -52.49 -0.37 2.72 16 LS Contribution 317.86 15.07 4.79 4.79 Total: -1.00 -41.92 317.86 -5.24 -47.16 By element: Atomic # 1 Polarization: 21.42 SS G_CDS: -4.31 Total: 17.11 kcal Atomic # 6 Polarization: 4.59 SS G_CDS: -2.65 Total: 1.94 kcal Atomic # 7 Polarization: -17.95 SS G_CDS: -0.02 Total: -17.97 kcal Atomic # 8 Polarization: -73.10 SS G_CDS: -2.62 Total: -75.72 kcal Atomic # 9 Polarization: -16.13 SS G_CDS: 0.18 Total: -15.96 kcal Atomic # 16 Polarization: 39.25 SS G_CDS: -0.61 Total: 38.64 kcal Total LS contribution 4.79 Total: 4.79 kcal Total: -41.92 -5.24 -47.16 kcal The number of atoms in the molecule is 33 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. REAL300008021427.mol2 34 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 278.364 kcal (2) G-P(sol) polarization free energy of solvation -41.920 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 236.443 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.245 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.165 kcal (6) G-S(sol) free energy of system = (1) + (5) 231.199 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.88 seconds