Wall clock time and date at job start Thu Jan 16 2020 21:57:18 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 F 1.39909 * 109.47040 * 359.97438 * 4 2 1 6 6 C 1.52997 * 109.47605 * 119.99662 * 4 2 1 7 7 C 1.53001 * 109.47235 * 174.99730 * 6 4 2 8 8 N 1.46506 * 109.47162 * 179.97438 * 7 6 4 9 9 S 1.65595 * 120.00000 * 165.00199 * 8 7 6 10 10 O 1.42100 * 106.40463 * 178.54272 * 9 8 7 11 11 O 1.42104 * 106.40160 * 311.46523 * 9 8 7 12 12 C 1.76198 * 107.21659 * 65.00241 * 9 8 7 13 13 C 1.38234 * 120.00117 * 270.27344 * 12 9 8 14 14 C 1.38240 * 120.00080 * 180.02562 * 13 12 9 15 15 C 1.38231 * 119.99673 * 359.97438 * 14 13 12 16 Xx 1.81008 * 119.99564 * 179.97438 * 15 14 13 17 16 F 9.19832 * 162.13218 * 226.89551 * 5 1 2 18 17 F 1.60999 * 89.99807 * 134.99894 * 16 15 14 19 18 F 1.60997 * 89.99713 * 314.99517 * 16 15 14 20 19 F 1.61008 * 89.99788 * 224.99513 * 16 15 14 21 20 F 1.61000 * 90.00196 * 44.99753 * 16 15 14 22 21 C 1.38238 * 120.00505 * 359.95660 * 15 14 13 23 22 C 1.38231 * 119.99698 * 359.85835 * 22 15 14 24 23 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 25 24 H 1.08997 * 109.47627 * 294.99989 * 6 4 2 26 25 H 1.09003 * 109.47135 * 55.00322 * 6 4 2 27 26 H 1.08995 * 109.47824 * 300.00185 * 7 6 4 28 27 H 1.09003 * 109.46575 * 60.00249 * 7 6 4 29 28 H 0.97002 * 119.99615 * 345.00820 * 8 7 6 30 29 H 1.08003 * 120.00213 * 359.97293 * 13 12 9 31 30 H 1.07996 * 119.99807 * 179.97438 * 14 13 12 32 31 H 1.07997 * 120.00123 * 180.02562 * 22 15 14 33 32 H 1.08000 * 119.99972 * 180.02562 * 23 22 15 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 9 1.0637 -2.3684 0.0117 6 6 2.8524 -1.3920 -1.2427 7 6 3.7100 -2.6572 -1.1753 8 7 4.5518 -2.7408 -2.3715 9 16 5.8365 -3.7851 -2.4085 10 8 6.4211 -3.6566 -3.6973 11 8 6.5590 -3.5753 -1.2029 12 6 5.1832 -5.4190 -2.3191 13 6 4.9877 -6.0189 -1.0891 14 6 4.4756 -7.3010 -1.0189 15 6 4.1586 -7.9830 -2.1788 16 9 2.8912 -11.1548 -2.0053 17 9 2.3745 -9.2774 -3.1835 18 9 4.6031 -10.0465 -0.9904 19 9 4.4864 -10.1243 -3.2630 20 9 2.4911 -9.1997 -0.9109 21 6 4.3527 -7.3826 -3.4087 22 6 4.8612 -6.0991 -3.4787 23 1 2.5994 -1.3585 0.8964 24 1 2.2208 -1.4280 -2.1303 25 1 3.4999 -0.5165 -1.2928 26 1 4.3417 -2.6213 -0.2879 27 1 3.0625 -3.5327 -1.1253 28 1 4.3567 -2.1844 -3.1417 29 1 5.2358 -5.4862 -0.1829 30 1 4.3233 -7.7698 -0.0580 31 1 4.1046 -7.9153 -4.3148 32 1 5.0125 -5.6299 -4.4396 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 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 REAL300017816155.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 21:57:18 Heat of formation + Delta-G solvation = 146.735386 kcal Electronic energy + Delta-G solvation = -31624.138681 eV Core-core repulsion = 25636.376446 eV Total energy + Delta-G solvation = -5987.762235 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 354.042 amu Computer time = 27.57 seconds Orbital eigenvalues (eV) -46.67989 -43.34951 -43.19110 -43.15016 -43.04952 -42.76223 -40.74438 -37.91228 -37.24638 -36.48625 -36.15961 -32.75032 -32.54031 -32.43735 -31.24886 -25.83171 -24.36874 -24.07554 -21.95232 -20.35528 -19.11576 -18.33728 -17.92780 -17.15184 -16.33863 -16.22813 -16.08475 -15.77070 -15.25060 -15.06530 -14.91945 -14.63988 -14.49124 -14.23485 -14.11001 -13.71842 -13.55362 -13.51146 -13.21082 -13.11971 -13.09379 -12.90453 -12.89970 -12.86845 -12.78586 -12.72854 -12.70296 -12.61797 -12.56542 -12.54677 -12.03368 -11.80171 -11.63579 -11.39296 -11.24238 -11.08360 -10.74176 -10.64023 -10.33304 -10.19744 -9.89403 -7.92602 -7.79574 -7.28445 -4.27357 -3.76184 -2.89811 -0.92839 -0.31624 -0.30485 1.77386 2.38812 2.93530 3.05265 3.13335 3.27454 3.68486 4.03169 4.17672 4.20973 4.47929 4.52132 4.62335 4.75754 4.83833 5.03740 5.04458 5.33056 5.42106 5.59343 5.76965 6.08138 6.16594 6.46971 6.52797 6.68529 10.21056 10.58709 Molecular weight = 354.04amu Principal moments of inertia in cm(-1) A = 0.012027 B = 0.003238 C = 0.002750 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2327.623668 B = 8644.151763 C =10178.867004 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.674 6.674 2 C 0.479 3.521 3 O -0.684 6.684 4 C 0.020 3.980 5 F -0.215 7.215 6 C -0.133 4.133 7 C 0.107 3.893 8 N -1.104 6.104 9 S 2.700 3.300 10 O -0.943 6.943 11 O -0.934 6.934 12 C -0.676 4.676 13 C 0.039 3.961 14 C -0.127 4.127 15 C 0.416 3.584 16 F -0.129 7.129 17 F -0.163 7.163 18 F -0.169 7.169 19 F -0.170 7.170 20 F -0.157 7.157 21 C -0.129 4.129 22 C 0.040 3.960 23 H 0.079 0.921 24 H 0.077 0.923 25 H 0.096 0.904 26 H 0.086 0.914 27 H 0.072 0.928 28 H 0.426 0.574 29 H 0.195 0.805 30 H 0.192 0.808 31 H 0.190 0.810 32 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.396 -15.344 -7.715 22.410 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 -0.588 6.588 2 C 0.312 3.688 3 O -0.601 6.601 4 C -0.020 4.020 5 F -0.196 7.196 6 C -0.173 4.173 7 C -0.018 4.018 8 N -0.868 5.868 9 S 2.782 3.218 10 O -0.933 6.933 11 O -0.924 6.924 12 C -0.757 4.757 13 C 0.021 3.979 14 C -0.145 4.145 15 C 0.409 3.591 16 F -0.128 7.128 17 F -0.162 7.162 18 F -0.167 7.167 19 F -0.169 7.169 20 F -0.155 7.155 21 C -0.147 4.147 22 C 0.022 3.978 23 H 0.097 0.903 24 H 0.096 0.904 25 H 0.115 0.885 26 H 0.104 0.896 27 H 0.090 0.910 28 H 0.262 0.738 29 H 0.212 0.788 30 H 0.209 0.791 31 H 0.207 0.793 32 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges 15.061 -14.944 -7.601 22.537 hybrid contribution -1.115 -2.249 -0.181 2.516 sum 13.947 -17.192 -7.782 23.466 Atomic orbital electron populations 1.90700 1.17384 1.89757 1.60942 1.18464 0.86799 0.86036 0.77509 1.90688 1.73837 1.33032 1.62503 1.23029 0.90692 0.90518 0.97750 1.92701 1.70434 1.58689 1.97782 1.22083 0.98393 0.97188 0.99597 1.21638 0.93469 1.00823 0.85889 1.55436 1.50449 1.55039 1.25827 1.02237 0.72962 0.72360 0.74194 1.93646 1.74128 1.85250 1.40229 1.93660 1.67931 1.83546 1.47236 1.32114 1.16219 1.28415 0.98904 1.21337 0.89360 0.88488 0.98764 1.21982 0.99952 0.92389 1.00201 1.27155 0.93293 0.43764 0.94883 2.00000 1.99975 1.99786 1.13085 1.99921 1.94218 1.93112 1.28912 1.99922 1.88923 1.97044 1.30797 1.99920 1.92981 1.97119 1.26851 1.99923 1.96735 1.92299 1.26587 1.21945 1.01083 0.93692 0.97986 1.21249 0.89091 0.87667 0.99807 0.90307 0.90400 0.88514 0.89555 0.91020 0.73753 0.78801 0.79128 0.79311 0.78907 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 741. 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 -0.67 -23.27 17.51 -20.23 -0.35 -23.62 16 2 C 0.48 14.59 7.48 36.00 0.27 14.86 16 3 O -0.68 -22.43 17.76 -20.23 -0.36 -22.79 16 4 C 0.02 0.44 3.83 -27.89 -0.11 0.33 16 5 F -0.21 -4.84 16.37 2.25 0.04 -4.80 16 6 C -0.13 -2.17 5.08 -26.73 -0.14 -2.30 16 7 C 0.11 1.13 6.14 -4.04 -0.02 1.10 16 8 N -1.10 -8.38 6.00 -10.61 -0.06 -8.45 16 9 S 2.70 18.46 5.74 -107.50 -0.62 17.85 16 10 O -0.94 -8.10 17.28 -57.17 -0.99 -9.09 16 11 O -0.93 -8.92 16.76 -57.17 -0.96 -9.88 16 12 C -0.68 -3.18 5.95 -39.58 -0.24 -3.41 16 13 C 0.04 0.16 9.52 -39.58 -0.38 -0.22 16 14 C -0.13 -0.70 8.62 -39.58 -0.34 -1.04 16 15 C 0.42 3.27 4.82 -39.58 -0.19 3.08 16 16 F -0.13 -2.27 16.66 2.25 0.04 -2.23 16 17 F -0.16 -2.32 15.31 2.25 0.03 -2.28 16 18 F -0.17 -2.34 15.32 2.25 0.03 -2.30 16 19 F -0.17 -2.33 15.32 2.25 0.03 -2.30 16 20 F -0.16 -2.28 15.31 2.25 0.03 -2.24 16 21 C -0.13 -0.65 8.62 -39.58 -0.34 -0.99 16 22 C 0.04 0.14 9.52 -39.58 -0.38 -0.24 16 23 H 0.08 1.54 8.14 -51.93 -0.42 1.12 16 24 H 0.08 1.25 8.14 -51.93 -0.42 0.83 16 25 H 0.10 1.61 7.98 -51.93 -0.41 1.20 16 26 H 0.09 0.82 7.75 -51.93 -0.40 0.41 16 27 H 0.07 0.65 7.94 -51.93 -0.41 0.24 16 28 H 0.43 2.70 8.65 -34.47 -0.30 2.40 16 29 H 0.20 0.37 7.62 -52.48 -0.40 -0.03 16 30 H 0.19 0.84 7.40 -52.49 -0.39 0.46 16 31 H 0.19 0.72 7.40 -52.49 -0.39 0.33 16 32 H 0.19 0.15 7.62 -52.49 -0.40 -0.25 16 LS Contribution 323.54 15.07 4.88 4.88 Total: -1.00 -45.32 323.54 -4.06 -49.38 By element: Atomic # 1 Polarization: 10.65 SS G_CDS: -3.95 Total: 6.70 kcal Atomic # 6 Polarization: 13.03 SS G_CDS: -1.86 Total: 11.17 kcal Atomic # 7 Polarization: -8.38 SS G_CDS: -0.06 Total: -8.45 kcal Atomic # 8 Polarization: -62.72 SS G_CDS: -2.66 Total: -65.38 kcal Atomic # 9 Polarization: -16.37 SS G_CDS: 0.21 Total: -16.16 kcal Atomic # 16 Polarization: 18.46 SS G_CDS: -0.62 Total: 17.85 kcal Total LS contribution 4.88 Total: 4.88 kcal Total: -45.32 -4.06 -49.38 kcal The number of atoms in the molecule is 32 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. REAL300017816155.mol2 33 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 196.120 kcal (2) G-P(sol) polarization free energy of solvation -45.322 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 150.797 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.062 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.384 kcal (6) G-S(sol) free energy of system = (1) + (5) 146.735 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.57 seconds