Wall clock time and date at job start Mon Jan 13 2020 19:14:56 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 C 2 2 C 1.53000 * 1 3 3 C 1.50696 * 109.87905 * 2 1 4 4 O 1.21924 * 120.00363 * 125.85858 * 3 2 1 5 5 O 1.21927 * 119.99577 * 305.85726 * 3 2 1 6 6 C 1.54327 * 109.88247 * 238.81778 * 2 1 3 7 7 C 1.55155 * 102.94472 * 262.78048 * 6 2 1 8 8 C 1.54910 * 101.58047 * 324.49682 * 7 6 2 9 9 N 1.47033 * 109.88238 * 121.01655 * 2 1 3 10 10 S 1.65595 * 125.64358 * 300.45244 * 9 2 1 11 11 O 1.42097 * 106.40111 * 209.35305 * 10 9 2 12 12 O 1.42097 * 106.40803 * 342.27225 * 10 9 2 13 13 C 1.76199 * 107.21914 * 95.81460 * 10 9 2 14 14 C 1.38237 * 120.00005 * 264.53383 * 13 10 9 15 15 C 1.38242 * 119.99923 * 179.97438 * 14 13 10 16 16 C 1.38231 * 119.99791 * 359.97438 * 15 14 13 17 Xx 1.81003 * 119.99716 * 179.97438 * 16 15 14 18 17 F 9.19538 * 49.64924 * 132.58315 * 2 1 3 19 18 F 1.61005 * 89.99970 * 134.99725 * 17 16 15 20 19 F 1.61001 * 89.99871 * 315.00008 * 17 16 15 21 20 F 1.61001 * 90.00037 * 224.99729 * 17 16 15 22 21 F 1.61001 * 89.99963 * 44.99729 * 17 16 15 23 22 C 1.38238 * 120.00371 * 359.95059 * 16 15 14 24 23 C 1.38234 * 119.99764 * 359.86219 * 23 16 15 25 24 H 1.08997 * 109.46821 * 298.98762 * 1 2 3 26 25 H 1.09001 * 109.46822 * 58.98077 * 1 2 3 27 26 H 1.08991 * 109.47293 * 178.98992 * 1 2 3 28 27 H 1.09005 * 110.71803 * 21.14541 * 6 2 1 29 28 H 1.08998 * 110.71951 * 144.41339 * 6 2 1 30 29 H 1.08996 * 111.00628 * 82.57172 * 7 6 2 31 30 H 1.09004 * 110.99996 * 206.42130 * 7 6 2 32 31 H 1.09003 * 110.36453 * 155.85022 * 8 7 6 33 32 H 1.08999 * 110.36786 * 278.16986 * 8 7 6 34 33 H 1.08000 * 119.99908 * 359.97438 * 14 13 10 35 34 H 1.07994 * 119.99425 * 179.97438 * 15 14 13 36 35 H 1.08002 * 119.99859 * 180.02562 * 23 16 15 37 36 H 1.07997 * 119.99776 * 179.97438 * 24 23 16 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 1.5300 0.0000 0.0000 3 6 2.0424 1.4172 0.0000 4 8 2.8314 1.7802 0.8557 5 8 1.6680 2.2007 -0.8558 6 6 2.0549 -0.7514 -1.2416 7 6 2.3518 -2.1706 -0.6892 8 6 2.8567 -1.8488 0.7395 9 7 2.0300 -0.7125 1.1850 10 16 1.7168 -0.3054 2.7593 11 8 2.8410 -0.7335 3.5157 12 8 1.2579 1.0393 2.7425 13 6 0.3553 -1.2891 3.2914 14 6 -0.9289 -0.7807 3.2343 15 6 -1.9971 -1.5527 3.6513 16 6 -1.7812 -2.8332 4.1249 17 9 -4.4237 -4.7419 5.1598 18 9 -2.5829 -5.1047 3.8678 19 9 -3.7767 -2.5828 5.4753 20 9 -2.3502 -4.2846 5.9791 21 9 -4.0094 -3.4029 3.3640 22 6 -0.4971 -3.3423 4.1806 23 6 0.5707 -2.5717 3.7600 24 1 -0.3633 0.4980 0.8989 25 1 -0.3633 0.5296 -0.8807 26 1 -0.3633 -1.0274 -0.0181 27 1 1.2918 -0.7920 -2.0190 28 1 2.9657 -0.2856 -1.6178 29 1 1.4451 -2.7746 -0.6564 30 1 3.1269 -2.6638 -1.2758 31 1 2.7086 -2.7061 1.3962 32 1 3.9091 -1.5659 0.7152 33 1 -1.0976 0.2197 2.8638 34 1 -3.0003 -1.1552 3.6070 35 1 -0.3285 -4.3429 4.5503 36 1 1.5738 -2.9692 3.8039 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 REAL300008066193.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 19:14:56 Heat of formation + Delta-G solvation = 204.865124 kcal Electronic energy + Delta-G solvation = -34727.927432 eV Core-core repulsion = 28928.376108 eV Total energy + Delta-G solvation = -5799.551324 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 24.88 seconds Orbital eigenvalues (eV) -43.86163 -41.21219 -40.90698 -40.78612 -40.22088 -40.18970 -40.12925 -40.09046 -39.38904 -38.56554 -37.89941 -33.89989 -33.28010 -32.70891 -32.47725 -28.05517 -25.72174 -24.29722 -24.23082 -23.53125 -23.00558 -21.02790 -20.30390 -19.34722 -18.78905 -18.59339 -18.17855 -17.84651 -17.08228 -16.45578 -16.33019 -16.03927 -15.75949 -15.32021 -15.06847 -14.69761 -14.65682 -14.47384 -14.10221 -14.06598 -13.95224 -13.66475 -13.59415 -13.52221 -13.27273 -13.11200 -12.81805 -12.65908 -12.31908 -11.90032 -11.76695 -11.54421 -11.44958 -10.98970 -10.94168 -10.93047 -10.70061 -10.45655 -10.27721 -10.19486 -9.86210 -9.70746 -9.40262 -9.36743 -9.34935 -8.29568 -5.53097 -2.79425 -2.20026 -1.11722 -0.82064 -0.28953 -0.07713 0.39704 0.60175 1.45837 1.73148 1.90312 2.05475 2.12021 2.50637 3.05030 3.18461 3.30296 3.45054 3.51527 3.59442 3.71448 3.88986 3.95648 4.12524 4.18527 4.21189 4.24653 4.26246 4.40528 4.47945 4.51082 4.70203 4.71649 4.77333 4.99290 5.15929 5.18249 5.38479 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.017094 B = 0.003565 C = 0.003525 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1637.601791 B = 7851.161346 C = 7941.152910 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.186 4.186 2 C 0.231 3.769 3 C 0.550 3.450 4 O -0.331 6.331 5 O -0.288 6.288 6 C -0.118 4.118 7 C -0.120 4.120 8 C 0.026 3.974 9 N -0.767 5.767 10 S 2.691 3.309 11 O -0.882 6.882 12 O -0.899 6.899 13 C -0.708 4.708 14 C 0.045 3.955 15 C -0.173 4.173 16 C 0.488 3.512 17 F -0.346 7.346 18 F -0.568 7.568 19 F -0.585 7.585 20 F -0.587 7.587 21 F -0.563 7.563 22 C -0.175 4.175 23 C 0.053 3.947 24 H 0.100 0.900 25 H 0.182 0.818 26 H 0.198 0.802 27 H 0.195 0.805 28 H 0.162 0.838 29 H 0.121 0.879 30 H 0.164 0.836 31 H 0.174 0.826 32 H 0.189 0.811 33 H 0.225 0.775 34 H 0.135 0.865 35 H 0.135 0.865 36 H 0.231 0.769 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 44.467 25.553 -39.521 64.747 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 -0.243 4.243 2 C 0.112 3.888 3 C 0.353 3.647 4 O -0.219 6.219 5 O -0.173 6.173 6 C -0.156 4.156 7 C -0.159 4.159 8 C -0.092 4.092 9 N -0.603 5.603 10 S 2.782 3.218 11 O -0.873 6.873 12 O -0.889 6.889 13 C -0.793 4.793 14 C 0.027 3.973 15 C -0.192 4.192 16 C 0.478 3.522 17 F -0.346 7.346 18 F -0.565 7.565 19 F -0.582 7.582 20 F -0.584 7.584 21 F -0.560 7.560 22 C -0.194 4.194 23 C 0.034 3.966 24 H 0.119 0.881 25 H 0.200 0.800 26 H 0.214 0.786 27 H 0.212 0.788 28 H 0.179 0.821 29 H 0.139 0.861 30 H 0.182 0.818 31 H 0.191 0.809 32 H 0.205 0.795 33 H 0.242 0.758 34 H 0.153 0.847 35 H 0.153 0.847 36 H 0.247 0.753 Dipole moment (debyes) X Y Z Total from point charges 45.165 26.896 -38.855 65.368 hybrid contribution -2.728 -1.576 1.925 3.692 sum 42.437 25.321 -36.930 61.692 Atomic orbital electron populations 1.24435 0.75694 1.12268 1.11870 1.28384 0.96188 0.72445 0.91821 1.22028 0.78965 0.79919 0.83825 1.91428 1.41942 1.40256 1.48316 1.91385 1.63035 1.15448 1.47414 1.24408 1.08969 0.92215 0.90044 1.23648 1.07406 0.94340 0.90465 1.24865 0.97867 0.84752 1.01699 1.62660 1.42919 1.28340 1.26361 1.03144 0.73415 0.73405 0.71834 1.93764 1.47663 1.82133 1.63694 1.93750 1.81596 1.30071 1.83499 1.30677 1.14860 1.10608 1.23109 1.21241 0.86126 0.98940 0.90982 1.21782 1.04043 0.90807 1.02567 1.25698 0.63776 0.78325 0.84398 2.00000 1.75133 1.62791 1.96681 1.99878 1.77963 1.80168 1.98503 1.99881 1.92602 1.67853 1.97851 1.99881 1.75609 1.92246 1.90679 1.99876 1.89845 1.80198 1.86085 1.21836 0.88298 1.04822 1.04466 1.21287 0.97836 0.89242 0.88199 0.88091 0.80036 0.78562 0.78789 0.82084 0.86105 0.81788 0.80922 0.79469 0.75809 0.84698 0.84742 0.75267 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 476. 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 -0.19 3.21 8.30 71.98 0.60 3.81 16 2 C 0.23 -4.07 0.77 3.20 0.00 -4.06 16 3 C 0.55 -5.35 5.94 71.23 0.42 -4.93 16 4 O -0.33 0.77 15.36 25.41 0.39 1.16 16 5 O -0.29 2.08 17.67 19.03 0.34 2.42 16 6 C -0.12 3.33 6.01 31.78 0.19 3.52 16 7 C -0.12 3.27 7.09 31.99 0.23 3.50 16 8 C 0.03 -0.58 7.04 86.86 0.61 0.03 16 9 N -0.77 10.05 2.81 -466.73 -1.31 8.73 16 10 S 2.69 3.90 5.01 -56.49 -0.28 3.62 16 11 O -0.88 -4.65 17.10 -128.00 -2.19 -6.84 16 12 O -0.90 -4.48 13.66 -119.74 -1.64 -6.11 16 13 C -0.71 -10.59 5.97 22.27 0.13 -10.46 16 14 C 0.05 1.05 9.08 22.27 0.20 1.25 16 15 C -0.17 -8.72 8.62 22.27 0.19 -8.52 16 16 C 0.49 33.58 4.82 22.27 0.11 33.68 16 17 F -0.35 -41.08 16.66 44.97 0.75 -40.33 16 18 F -0.57 -59.08 15.31 44.97 0.69 -58.39 16 19 F -0.58 -63.03 15.31 44.97 0.69 -62.35 16 20 F -0.59 -63.37 15.31 44.97 0.69 -62.68 16 21 F -0.56 -58.32 15.31 44.97 0.69 -57.63 16 22 C -0.18 -8.86 8.62 22.27 0.19 -8.67 16 23 C 0.05 1.20 9.52 22.27 0.21 1.41 16 24 H 0.10 -1.27 5.73 -2.39 -0.01 -1.28 16 25 H 0.18 -4.27 8.00 -2.39 -0.02 -4.29 16 26 H 0.20 -4.02 8.14 -2.39 -0.02 -4.04 16 27 H 0.20 -6.49 7.83 -2.38 -0.02 -6.51 16 28 H 0.16 -5.12 7.85 -2.39 -0.02 -5.14 16 29 H 0.12 -3.10 8.14 -2.39 -0.02 -3.12 16 30 H 0.16 -5.10 8.14 -2.39 -0.02 -5.12 16 31 H 0.17 -3.96 8.14 -2.39 -0.02 -3.98 16 32 H 0.19 -5.19 8.14 -2.39 -0.02 -5.21 16 33 H 0.23 1.98 6.60 -2.91 -0.02 1.96 16 34 H 0.14 7.92 7.40 -2.91 -0.02 7.90 16 35 H 0.13 7.94 7.40 -2.91 -0.02 7.92 16 36 H 0.23 1.71 7.75 -2.91 -0.02 1.69 16 Total: -1.00 -288.71 330.57 1.65 -287.06 By element: Atomic # 1 Polarization: -18.97 SS G_CDS: -0.25 Total: -19.23 kcal Atomic # 6 Polarization: 7.48 SS G_CDS: 3.09 Total: 10.57 kcal Atomic # 7 Polarization: 10.05 SS G_CDS: -1.31 Total: 8.73 kcal Atomic # 8 Polarization: -6.28 SS G_CDS: -3.10 Total: -9.37 kcal Atomic # 9 Polarization: -284.89 SS G_CDS: 3.50 Total: -281.38 kcal Atomic # 16 Polarization: 3.90 SS G_CDS: -0.28 Total: 3.62 kcal Total: -288.71 1.65 -287.06 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. REAL300008066193.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 491.926 kcal (2) G-P(sol) polarization free energy of solvation -288.708 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 203.218 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.647 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -287.061 kcal (6) G-S(sol) free energy of system = (1) + (5) 204.865 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.88 seconds