Wall clock time and date at job start Mon Jan 13 2020 21:59:20 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 * 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 C 2 2 C 1.53006 * 1 3 3 C 1.52999 * 109.46623 * 2 1 4 4 C 1.53002 * 109.47069 * 65.00288 * 3 2 1 5 5 C 1.53003 * 109.47015 * 184.99741 * 3 2 1 6 6 N 1.46500 * 109.47377 * 180.02562 * 5 3 2 7 7 S 1.65597 * 120.00082 * 215.00290 * 6 5 3 8 8 O 1.42097 * 106.40608 * 178.53902 * 7 6 5 9 9 O 1.42107 * 106.40127 * 311.46156 * 7 6 5 10 10 C 1.76207 * 107.21962 * 64.99759 * 7 6 5 11 11 C 1.38231 * 119.99992 * 270.27547 * 10 7 6 12 12 C 1.38230 * 119.99940 * 179.97438 * 11 10 7 13 13 C 1.38235 * 119.99991 * 359.97438 * 12 11 10 14 Xx 1.81002 * 120.00038 * 179.97438 * 13 12 11 15 14 F 9.12362 * 101.13615 * 284.71809 * 2 1 3 16 15 F 1.61004 * 90.00006 * 134.99823 * 14 13 12 17 16 F 1.60995 * 90.00086 * 314.99977 * 14 13 12 18 17 F 1.60993 * 90.00222 * 224.99804 * 14 13 12 19 18 F 1.61006 * 89.99915 * 44.99943 * 14 13 12 20 19 C 1.38231 * 120.00071 * 359.95240 * 13 12 11 21 20 C 1.38227 * 119.99607 * 90.00071 * 10 7 6 22 21 C 1.50695 * 109.47135 * 300.00504 * 5 3 2 23 22 O 1.21926 * 120.00459 * 69.99762 * 22 5 3 24 23 O 1.21925 * 119.99889 * 249.99587 * 22 5 3 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 28 27 H 1.09000 * 109.47050 * 120.00096 * 2 1 3 29 28 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 30 29 H 1.08994 * 109.47465 * 305.00017 * 3 2 1 31 30 H 1.08994 * 109.47199 * 59.99565 * 4 3 2 32 31 H 1.09001 * 109.46743 * 179.97438 * 4 3 2 33 32 H 1.09000 * 109.47048 * 299.99452 * 4 3 2 34 33 H 1.09000 * 109.46883 * 59.99966 * 5 3 2 35 34 H 0.96996 * 119.99543 * 34.99914 * 6 5 3 36 35 H 1.08000 * 120.00241 * 359.97249 * 11 10 7 37 36 H 1.08010 * 120.00374 * 179.97438 * 12 11 10 38 37 H 1.07999 * 120.00251 * 180.02562 * 20 13 12 39 38 H 1.08006 * 120.00538 * 0.20492 * 21 10 7 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 1.6352 2.1265 1.3074 5 6 3.5648 1.4445 -0.1257 6 7 4.0531 2.8257 -0.1251 7 16 5.3649 3.2405 -1.0467 8 8 5.5631 4.6349 -0.8582 9 8 6.3673 2.2697 -0.7780 10 6 4.9052 3.0270 -2.7343 11 6 5.1049 1.8088 -3.3562 12 6 4.7438 1.6411 -4.6799 13 6 4.1825 2.6916 -5.3816 14 9 3.2922 2.2743 -8.6581 15 9 2.3104 3.2137 -6.8276 16 9 5.1102 1.7308 -7.4027 17 9 4.3856 3.8880 -7.4782 18 9 3.0350 1.0565 -6.7521 19 6 3.9815 3.9094 -4.7593 20 6 4.3397 4.0761 -3.4345 21 6 4.1657 0.6992 1.0381 22 8 4.0362 -0.5104 1.1199 23 8 4.7814 1.3058 1.8981 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 1.8934 -0.5138 0.8900 28 1 1.8933 -0.5138 -0.8900 29 1 1.6053 1.9816 -0.8417 30 1 2.0698 1.5875 2.1491 31 1 1.9988 3.1541 1.3075 32 1 0.5488 2.1252 1.3970 33 1 3.8532 0.9571 -1.0570 34 1 3.6081 3.4971 0.4152 35 1 5.5431 0.9879 -2.8079 36 1 4.9002 0.6894 -5.1661 37 1 3.5426 4.7300 -5.3073 38 1 4.1827 5.0276 -2.9483 RHF calculation, no. of doubly occupied orbitals= 67 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 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 REAL300007707376.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 21:59:20 Heat of formation + Delta-G solvation = 194.413832 kcal Electronic energy + Delta-G solvation = -34743.730411 eV Core-core repulsion = 28916.414406 eV Total energy + Delta-G solvation = -5827.316004 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 42.54 seconds Orbital eigenvalues (eV) -43.21240 -43.06307 -42.98953 -42.88435 -42.61223 -40.47117 -38.52376 -37.20857 -35.81826 -35.45139 -33.61575 -32.48086 -32.19955 -32.05274 -29.09517 -26.40849 -24.08478 -23.74548 -23.03281 -20.20234 -19.87473 -18.52020 -18.06728 -17.28160 -16.73904 -15.95386 -15.70074 -15.51357 -14.99283 -14.86521 -14.66150 -14.50789 -14.23528 -13.95710 -13.82685 -13.59064 -13.37138 -13.31150 -13.12895 -13.10713 -12.98694 -12.83164 -12.74587 -12.64960 -12.60540 -12.57481 -12.41032 -12.27188 -12.18240 -12.05096 -11.93196 -11.57698 -11.48886 -11.40854 -11.28699 -11.07271 -10.89087 -10.55586 -10.40607 -10.35160 -10.30315 -10.17206 -10.07160 -9.71046 -7.71103 -7.55674 -7.02269 -4.12758 -3.62279 -2.68325 -0.62401 -0.05617 0.27098 2.07367 3.07341 3.18644 3.40722 3.59504 3.69664 3.99810 4.42749 4.46561 4.58543 4.78105 4.80107 4.90503 5.08615 5.27008 5.31153 5.34295 5.50616 5.75930 5.77738 5.87604 5.98805 6.08193 6.24076 6.30435 6.42260 6.56618 6.58173 6.65079 6.84428 7.12340 7.30466 10.44083 10.81064 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012112 B = 0.003727 C = 0.003266 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2311.182164 B = 7510.713483 C = 8570.153113 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C -0.120 4.120 3 C -0.077 4.077 4 C -0.145 4.145 5 C 0.078 3.922 6 N -1.072 6.072 7 S 2.689 3.311 8 O -0.955 6.955 9 O -0.920 6.920 10 C -0.671 4.671 11 C 0.039 3.961 12 C -0.127 4.127 13 C 0.408 3.592 14 F -0.134 7.134 15 F -0.168 7.168 16 F -0.164 7.164 17 F -0.172 7.172 18 F -0.158 7.158 19 C -0.131 4.131 20 C 0.037 3.963 21 C 0.495 3.505 22 O -0.687 6.687 23 O -0.676 6.676 24 H 0.049 0.951 25 H 0.052 0.948 26 H 0.044 0.956 27 H 0.094 0.906 28 H 0.057 0.943 29 H 0.060 0.940 30 H 0.067 0.933 31 H 0.048 0.952 32 H 0.051 0.949 33 H 0.073 0.927 34 H 0.418 0.582 35 H 0.196 0.804 36 H 0.189 0.811 37 H 0.189 0.811 38 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.842 7.672 -9.021 12.450 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 C -0.207 4.207 2 C -0.158 4.158 3 C -0.098 4.098 4 C -0.202 4.202 5 C -0.031 4.031 6 N -0.836 5.836 7 S 2.770 3.230 8 O -0.944 6.944 9 O -0.909 6.909 10 C -0.750 4.750 11 C 0.020 3.980 12 C -0.145 4.145 13 C 0.401 3.599 14 F -0.134 7.134 15 F -0.166 7.166 16 F -0.162 7.162 17 F -0.170 7.170 18 F -0.156 7.156 19 C -0.149 4.149 20 C 0.019 3.981 21 C 0.328 3.672 22 O -0.602 6.602 23 O -0.590 6.590 24 H 0.068 0.932 25 H 0.071 0.929 26 H 0.063 0.937 27 H 0.113 0.887 28 H 0.075 0.925 29 H 0.079 0.921 30 H 0.086 0.914 31 H 0.067 0.933 32 H 0.070 0.930 33 H 0.091 0.909 34 H 0.255 0.745 35 H 0.213 0.787 36 H 0.206 0.794 37 H 0.206 0.794 38 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges -2.772 7.606 -8.549 11.774 hybrid contribution -1.236 0.127 -2.309 2.622 sum -4.008 7.733 -10.858 13.920 Atomic orbital electron populations 1.21843 0.96973 1.00966 1.00943 1.21620 0.93985 0.95637 1.04603 1.21108 0.93342 0.97296 0.98026 1.21838 1.00141 0.99982 0.98273 1.22651 0.95854 0.80226 1.04340 1.55016 1.52594 1.18168 1.57861 1.02639 0.74152 0.73836 0.72372 1.93584 1.84747 1.31410 1.84708 1.93688 1.54293 1.61507 1.81444 1.32487 1.11998 1.00214 1.30300 1.21454 0.91173 0.97319 0.88013 1.21989 0.99447 1.01394 0.91689 1.27270 0.98033 0.94921 0.39662 1.99998 1.87991 1.31384 1.94019 1.99922 1.76661 1.43168 1.96869 1.99920 1.68895 1.52852 1.94570 1.99922 1.99896 1.19560 1.97642 1.99921 1.98302 1.28828 1.88593 1.21961 1.03030 0.96861 0.93012 1.21281 0.89811 0.99610 0.87384 1.18170 0.79347 0.86037 0.83675 1.90659 1.69505 1.18020 1.82060 1.90654 1.50282 1.73568 1.44473 0.93183 0.92868 0.93696 0.88742 0.92469 0.92148 0.91387 0.93301 0.92992 0.90941 0.74468 0.78669 0.79385 0.79404 0.78998 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 856. 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 C -0.15 -2.01 9.67 37.16 0.36 -1.65 16 2 C -0.12 -2.05 4.72 -26.73 -0.13 -2.17 16 3 C -0.08 -1.26 2.40 -90.62 -0.22 -1.48 16 4 C -0.14 -2.33 8.52 37.16 0.32 -2.01 16 5 C 0.08 1.50 2.51 -69.08 -0.17 1.33 16 6 N -1.07 -17.25 4.94 -5.88 -0.03 -17.28 16 7 S 2.69 38.84 5.65 -107.50 -0.61 38.24 16 8 O -0.95 -14.18 17.28 -57.17 -0.99 -15.16 16 9 O -0.92 -17.40 17.05 -57.17 -0.97 -18.37 16 10 C -0.67 -6.55 5.82 -39.59 -0.23 -6.78 16 11 C 0.04 0.35 8.89 -39.59 -0.35 0.00 16 12 C -0.13 -1.12 8.62 -39.59 -0.34 -1.46 16 13 C 0.41 4.22 4.82 -39.59 -0.19 4.03 16 14 F -0.13 -2.53 16.67 2.25 0.04 -2.49 16 15 F -0.17 -2.61 15.32 2.25 0.03 -2.57 16 16 F -0.16 -2.58 15.31 2.25 0.03 -2.54 16 17 F -0.17 -2.66 15.32 2.25 0.03 -2.62 16 18 F -0.16 -2.51 15.31 2.25 0.03 -2.47 16 19 C -0.13 -1.00 8.62 -39.58 -0.34 -1.35 16 20 C 0.04 0.27 9.52 -39.58 -0.38 -0.11 16 21 C 0.50 13.59 5.89 36.00 0.21 13.80 16 22 O -0.69 -20.98 15.70 -20.23 -0.32 -21.29 16 23 O -0.68 -20.94 17.36 -20.23 -0.35 -21.29 16 24 H 0.05 0.63 8.14 -51.93 -0.42 0.21 16 25 H 0.05 0.68 6.56 -51.93 -0.34 0.34 16 26 H 0.04 0.53 8.14 -51.93 -0.42 0.11 16 27 H 0.09 1.99 6.22 -51.93 -0.32 1.67 16 28 H 0.06 0.94 8.14 -51.93 -0.42 0.52 16 29 H 0.06 0.79 8.14 -51.93 -0.42 0.37 16 30 H 0.07 1.35 7.22 -51.93 -0.37 0.98 16 31 H 0.05 0.69 6.50 -51.93 -0.34 0.35 16 32 H 0.05 0.70 6.56 -51.93 -0.34 0.36 16 33 H 0.07 1.22 7.22 -51.93 -0.37 0.84 16 34 H 0.42 6.00 7.03 -34.47 -0.24 5.76 16 35 H 0.20 1.62 7.62 -52.49 -0.40 1.22 16 36 H 0.19 1.40 7.40 -52.48 -0.39 1.01 16 37 H 0.19 1.12 7.40 -52.49 -0.39 0.73 16 38 H 0.19 0.83 7.62 -52.48 -0.40 0.43 16 LS Contribution 345.80 15.07 5.21 5.21 Total: -1.00 -40.67 345.80 -4.94 -45.62 By element: Atomic # 1 Polarization: 20.50 SS G_CDS: -5.60 Total: 14.90 kcal Atomic # 6 Polarization: 3.61 SS G_CDS: -1.46 Total: 2.15 kcal Atomic # 7 Polarization: -17.25 SS G_CDS: -0.03 Total: -17.28 kcal Atomic # 8 Polarization: -73.49 SS G_CDS: -2.63 Total: -76.12 kcal Atomic # 9 Polarization: -12.88 SS G_CDS: 0.18 Total: -12.71 kcal Atomic # 16 Polarization: 38.84 SS G_CDS: -0.61 Total: 38.24 kcal Total LS contribution 5.21 Total: 5.21 kcal Total: -40.67 -4.94 -45.62 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. REAL300007707376.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 240.032 kcal (2) G-P(sol) polarization free energy of solvation -40.673 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 199.359 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.945 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.618 kcal (6) G-S(sol) free energy of system = (1) + (5) 194.414 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 42.54 seconds