Wall clock time and date at job start Mon Jan 13 2020 23:10:41 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 O 1.42905 * 1 3 3 C 1.42897 * 113.99742 * 2 1 4 4 H 1.08998 * 109.47310 * 30.00183 * 3 2 1 5 5 C 1.53007 * 109.47018 * 149.99689 * 3 2 1 6 6 N 1.46499 * 109.47053 * 299.99858 * 5 3 2 7 7 S 1.65598 * 119.99670 * 164.99591 * 6 5 3 8 8 O 1.42100 * 106.40259 * 178.54060 * 7 6 5 9 9 O 1.42100 * 106.40657 * 311.46411 * 7 6 5 10 10 C 1.76206 * 107.21648 * 65.00394 * 7 6 5 11 11 C 1.38214 * 119.99954 * 270.26791 * 10 7 6 12 12 C 1.38256 * 120.00147 * 179.97438 * 11 10 7 13 13 C 1.38216 * 119.99832 * 359.97438 * 12 11 10 14 14 C 1.38256 * 120.00121 * 359.97191 * 13 12 11 15 Xx 1.80997 * 119.99914 * 179.97438 * 14 13 12 16 15 F 9.20973 * 126.53808 * 256.95396 * 3 1 2 17 16 F 1.61001 * 90.00009 * 315.00199 * 15 14 13 18 17 F 1.61001 * 89.99799 * 135.00665 * 15 14 13 19 18 F 1.61001 * 90.00087 * 45.00480 * 15 14 13 20 19 F 1.61001 * 89.99913 * 225.00480 * 15 14 13 21 20 C 1.38216 * 119.99775 * 359.82271 * 14 13 12 22 21 C 1.50701 * 109.47253 * 269.99579 * 3 2 1 23 22 O 1.21921 * 119.99744 * 0.02562 * 22 3 2 24 23 O 1.21923 * 120.00298 * 180.02562 * 22 3 2 25 24 H 1.09001 * 109.47103 * 60.00503 * 1 2 3 26 25 H 1.09004 * 109.47054 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47187 * 300.00063 * 1 2 3 28 27 H 1.08998 * 109.46678 * 60.00106 * 5 3 2 29 28 H 1.08996 * 109.46823 * 179.97438 * 5 3 2 30 29 H 0.96997 * 120.00119 * 344.99917 * 6 5 3 31 30 H 1.07999 * 119.99779 * 359.97438 * 11 10 7 32 31 H 1.07995 * 120.00220 * 179.97438 * 12 11 10 33 32 H 1.08000 * 119.99873 * 179.97438 * 13 12 11 34 33 H 1.08004 * 119.99584 * 180.02562 * 21 14 13 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 8 1.4291 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 1 1.3450 1.9993 0.5138 5 6 3.3589 1.2633 0.7214 6 7 3.1602 0.8172 2.1026 7 16 4.4558 0.3213 3.0069 8 8 3.9455 -0.0098 4.2911 9 8 5.1819 -0.5949 2.1992 10 6 5.5008 1.7219 3.2328 11 6 6.4992 1.9942 2.3166 12 6 7.3188 3.0935 2.4936 13 6 7.1395 3.9204 3.5865 14 6 6.1401 3.6487 4.5024 15 9 5.6990 5.6926 7.2087 16 9 7.4960 4.7440 6.1846 17 9 4.3154 4.7184 5.6831 18 9 6.0455 6.0215 4.9810 19 9 5.7659 3.4410 6.8867 20 6 5.3180 2.5522 4.3231 21 6 2.2146 1.7644 -1.4208 22 8 1.8920 1.0407 -2.3475 23 8 2.7026 2.8592 -1.6436 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 4.0241 0.5694 0.2075 28 1 3.8024 2.2590 0.7209 29 1 2.2698 0.8123 2.4873 30 1 6.6390 1.3483 1.4625 31 1 8.0992 3.3060 1.7779 32 1 7.7800 4.7789 3.7249 33 1 4.5370 2.3402 5.0384 RHF calculation, no. of doubly occupied orbitals= 64 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 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 REAL300007985029.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 23:10:41 Heat of formation + Delta-G solvation = 164.135969 kcal Electronic energy + Delta-G solvation = -32216.092099 eV Core-core repulsion = 26379.856194 eV Total energy + Delta-G solvation = -5836.235905 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 13.90 seconds Orbital eigenvalues (eV) -43.17921 -43.04720 -42.94848 -42.87057 -42.62198 -40.57481 -38.36816 -37.61379 -36.23284 -36.08198 -34.89872 -32.73843 -32.39240 -32.06848 -28.93534 -25.65465 -24.54852 -23.63840 -22.95346 -20.03120 -18.80050 -18.36902 -17.55543 -17.08466 -16.94096 -16.20571 -15.93590 -15.36511 -15.04281 -14.93167 -14.71454 -14.27713 -13.97206 -13.88427 -13.57514 -13.51307 -13.36136 -13.30513 -13.21918 -13.09737 -13.02019 -12.94610 -12.90889 -12.78999 -12.68141 -12.65834 -12.53762 -12.44041 -12.38763 -12.34611 -12.17493 -11.76687 -11.18762 -11.05652 -10.82369 -10.70048 -10.50480 -10.38130 -10.17260 -9.64549 -9.57581 -7.87064 -7.74265 -7.08878 -4.11110 -3.61251 -2.72272 -0.64006 -0.26780 -0.06523 1.99487 2.63836 3.09191 3.24730 3.34363 3.75116 3.77227 3.87266 4.29454 4.36715 4.51075 4.65336 4.89694 4.92104 5.03528 5.18868 5.22408 5.60752 5.76193 5.88271 5.91061 6.04741 6.24120 6.38506 6.45016 6.84875 7.83234 10.27104 10.66916 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.014371 B = 0.003524 C = 0.003382 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1947.927012 B = 7944.675362 C = 8277.067320 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.040 3.960 2 O -0.369 6.369 3 C 0.016 3.984 4 H 0.062 0.938 5 C 0.131 3.869 6 N -1.097 6.097 7 S 2.694 3.306 8 O -0.943 6.943 9 O -0.927 6.927 10 C -0.631 4.631 11 C -0.003 4.003 12 C -0.076 4.076 13 C -0.060 4.060 14 C 0.354 3.646 15 F -0.131 7.131 16 F -0.178 7.178 17 F -0.160 7.160 18 F -0.170 7.170 19 F -0.163 7.163 20 C -0.014 4.014 21 C 0.481 3.519 22 O -0.670 6.670 23 O -0.694 6.694 24 H 0.044 0.956 25 H 0.077 0.923 26 H 0.027 0.973 27 H 0.089 0.911 28 H 0.085 0.915 29 H 0.423 0.577 30 H 0.186 0.814 31 H 0.190 0.810 32 H 0.191 0.809 33 H 0.197 0.803 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.829 -0.586 11.092 14.831 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 -0.057 4.057 2 O -0.287 6.287 3 C -0.046 4.046 4 H 0.079 0.921 5 C 0.006 3.994 6 N -0.861 5.861 7 S 2.776 3.224 8 O -0.933 6.933 9 O -0.917 6.917 10 C -0.710 4.710 11 C -0.021 4.021 12 C -0.094 4.094 13 C -0.078 4.078 14 C 0.347 3.653 15 F -0.131 7.131 16 F -0.177 7.177 17 F -0.158 7.158 18 F -0.168 7.168 19 F -0.161 7.161 20 C -0.032 4.032 21 C 0.314 3.686 22 O -0.584 6.584 23 O -0.611 6.611 24 H 0.063 0.937 25 H 0.095 0.905 26 H 0.045 0.955 27 H 0.108 0.892 28 H 0.103 0.897 29 H 0.259 0.741 30 H 0.203 0.797 31 H 0.207 0.793 32 H 0.209 0.791 33 H 0.213 0.787 Dipole moment (debyes) X Y Z Total from point charges 10.375 -1.434 10.908 15.123 hybrid contribution -0.677 1.934 1.685 2.653 sum 9.699 0.500 12.593 15.903 Atomic orbital electron populations 1.22621 0.82156 1.01627 0.99334 1.87795 1.18737 1.27005 1.95169 1.23811 0.92867 0.85012 1.02887 0.92056 1.21451 0.99494 1.00332 0.78132 1.55395 1.22684 1.84381 1.23647 1.02517 0.73304 0.73118 0.73487 1.93644 1.78607 1.81300 1.39710 1.93668 1.72920 1.56041 1.69089 1.32267 1.17381 1.21553 0.99808 1.21780 0.88798 0.94934 0.96619 1.21739 1.01304 0.92251 0.94129 1.22247 0.95029 1.02150 0.88375 1.26759 1.00533 0.77348 0.60685 2.00000 1.64227 1.68707 1.80174 1.99919 1.42953 1.79878 1.94924 1.99922 1.47727 1.94431 1.73762 1.99922 1.90151 1.71029 1.55726 1.99921 1.86652 1.45709 1.83830 1.21447 0.98543 0.87034 0.96167 1.18511 0.79020 0.84817 0.86292 1.90674 1.60726 1.61490 1.45460 1.90678 1.55965 1.27709 1.86767 0.93724 0.90495 0.95473 0.89246 0.89656 0.74066 0.79671 0.79308 0.79149 0.78653 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 299. 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 0.04 0.70 10.78 101.05 1.09 1.79 16 2 O -0.37 -7.85 9.75 -55.08 -0.54 -8.39 16 3 C 0.02 0.36 2.69 -27.88 -0.07 0.28 16 4 H 0.06 1.21 7.79 -51.93 -0.40 0.80 16 5 C 0.13 2.16 5.83 -4.04 -0.02 2.14 16 6 N -1.10 -13.70 5.86 -10.61 -0.06 -13.76 16 7 S 2.69 29.68 5.74 -107.50 -0.62 29.06 16 8 O -0.94 -12.06 17.28 -57.17 -0.99 -13.04 16 9 O -0.93 -12.30 16.76 -57.17 -0.96 -13.26 16 10 C -0.63 -5.28 5.95 -39.58 -0.24 -5.52 16 11 C 0.00 -0.02 9.52 -39.58 -0.38 -0.39 16 12 C -0.08 -0.29 10.05 -39.58 -0.40 -0.69 16 13 C -0.06 -0.37 8.62 -39.58 -0.34 -0.72 16 14 C 0.35 3.57 4.82 -39.58 -0.19 3.37 16 15 F -0.13 -2.50 16.66 2.25 0.04 -2.46 16 16 F -0.18 -2.70 15.31 2.25 0.03 -2.66 16 17 F -0.16 -2.63 15.31 2.25 0.03 -2.60 16 18 F -0.17 -2.65 15.32 2.25 0.03 -2.62 16 19 F -0.16 -2.63 15.31 2.25 0.03 -2.59 16 20 C -0.01 -0.13 8.10 -39.58 -0.32 -0.45 16 21 C 0.48 14.11 7.42 36.01 0.27 14.38 16 22 O -0.67 -22.19 17.37 -26.63 -0.46 -22.65 16 23 O -0.69 -21.96 17.83 -20.23 -0.36 -22.33 16 24 H 0.04 0.88 8.14 -51.93 -0.42 0.46 16 25 H 0.08 1.15 8.14 -51.93 -0.42 0.73 16 26 H 0.03 0.39 8.08 -51.93 -0.42 -0.03 16 27 H 0.09 1.51 7.75 -51.93 -0.40 1.11 16 28 H 0.09 1.26 8.08 -51.93 -0.42 0.84 16 29 H 0.42 4.72 8.65 -34.47 -0.30 4.42 16 30 H 0.19 0.80 7.62 -52.49 -0.40 0.40 16 31 H 0.19 -0.03 8.06 -52.49 -0.42 -0.45 16 32 H 0.19 0.87 7.40 -52.49 -0.39 0.48 16 33 H 0.20 1.80 6.96 -52.48 -0.37 1.43 16 LS Contribution 328.96 15.07 4.96 4.96 Total: -1.00 -44.15 328.96 -3.82 -47.97 By element: Atomic # 1 Polarization: 14.55 SS G_CDS: -4.37 Total: 10.18 kcal Atomic # 6 Polarization: 14.80 SS G_CDS: -0.60 Total: 14.19 kcal Atomic # 7 Polarization: -13.70 SS G_CDS: -0.06 Total: -13.76 kcal Atomic # 8 Polarization: -76.37 SS G_CDS: -3.31 Total: -79.67 kcal Atomic # 9 Polarization: -13.11 SS G_CDS: 0.18 Total: -12.93 kcal Atomic # 16 Polarization: 29.68 SS G_CDS: -0.62 Total: 29.06 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -44.15 -3.82 -47.97 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. REAL300007985029.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 212.107 kcal (2) G-P(sol) polarization free energy of solvation -44.147 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 167.960 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.824 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.971 kcal (6) G-S(sol) free energy of system = (1) + (5) 164.136 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.91 seconds