Wall clock time and date at job start Mon Jan 13 2020 20:37:17 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 1.53006 * 1 3 3 N 1.46500 * 109.47249 * 2 1 4 4 C 1.46497 * 120.00129 * 84.99708 * 3 2 1 5 5 C 1.53003 * 109.47023 * 85.00162 * 4 3 2 6 6 C 1.50699 * 109.46950 * 179.97438 * 5 4 3 7 7 O 1.21921 * 120.00029 * 359.97438 * 6 5 4 8 8 O 1.21917 * 120.00028 * 179.97438 * 6 5 4 9 9 S 1.65602 * 119.99544 * 264.99858 * 3 2 1 10 10 O 1.42107 * 106.39790 * 203.53987 * 9 3 2 11 11 O 1.42100 * 106.40547 * 336.46086 * 9 3 2 12 12 C 1.76204 * 107.21988 * 90.00066 * 9 3 2 13 13 C 1.38205 * 119.99999 * 270.27202 * 12 9 3 14 14 C 1.38254 * 120.00179 * 179.97438 * 13 12 9 15 15 C 1.38216 * 119.99751 * 359.97438 * 14 13 12 16 16 C 1.38252 * 120.00312 * 359.97438 * 15 14 13 17 Xx 1.80999 * 120.00218 * 179.97438 * 16 15 14 18 17 F 8.59329 * 71.94607 * 351.19922 * 2 1 3 19 18 F 1.60997 * 89.99874 * 315.00290 * 17 16 15 20 19 F 1.61001 * 89.99768 * 134.99805 * 17 16 15 21 20 F 1.61006 * 89.99767 * 45.00115 * 17 16 15 22 21 F 1.61002 * 89.99805 * 224.99894 * 17 16 15 23 22 C 1.38217 * 119.99680 * 359.81333 * 16 15 14 24 23 H 1.09001 * 109.47002 * 60.00085 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00351 * 1 2 3 27 26 H 1.09001 * 109.46998 * 119.99358 * 2 1 3 28 27 H 1.09000 * 109.47050 * 239.99649 * 2 1 3 29 28 H 1.09008 * 109.46973 * 204.99914 * 4 3 2 30 29 H 1.08999 * 109.47422 * 325.00034 * 4 3 2 31 30 H 1.08994 * 109.47066 * 299.99786 * 5 4 3 32 31 H 1.08998 * 109.47153 * 60.00246 * 5 4 3 33 32 H 1.08006 * 120.00163 * 359.97438 * 13 12 9 34 33 H 1.08004 * 119.99771 * 179.97438 * 14 13 12 35 34 H 1.08001 * 119.99534 * 179.97438 * 15 14 13 36 35 H 1.07997 * 119.99872 * 179.97438 * 23 16 15 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 7 2.0184 1.3812 0.0000 4 6 2.1583 2.1087 1.2639 5 6 3.5152 1.7839 1.8918 6 6 3.6594 2.5328 3.1915 7 8 2.7604 3.2593 3.5795 8 8 4.6750 2.4122 3.8552 9 16 2.4123 2.1201 -1.4288 10 8 3.3286 3.1569 -1.1050 11 8 2.7096 1.0798 -2.3500 12 6 0.9556 2.9117 -2.0255 13 6 0.0851 2.2257 -2.8511 14 6 -1.0581 2.8466 -3.3189 15 6 -1.3307 4.1534 -2.9605 16 6 -0.4605 4.8394 -2.1338 17 9 -1.1331 8.0740 -1.2500 18 9 -1.1998 6.8893 -3.1918 19 9 -0.4345 6.2123 -0.1383 20 9 -2.3485 6.1509 -1.3699 21 9 0.7143 6.9507 -1.9602 22 6 0.6802 4.2171 -1.6626 23 1 -0.3633 0.5138 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5139 0.8900 26 1 1.8934 -0.5137 0.8901 27 1 1.8934 -0.5139 -0.8900 28 1 2.0923 3.1803 1.0755 29 1 1.3618 1.8098 1.9453 30 1 3.5813 0.7124 2.0801 31 1 4.3118 2.0829 1.2104 32 1 0.2979 1.2044 -3.1309 33 1 -1.7382 2.3106 -3.9644 34 1 -2.2236 4.6386 -3.3264 35 1 1.3602 4.7531 -1.0171 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=WATER REAL300007599043.mol2 36 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 20:37:17 Heat of formation + Delta-G solvation = 163.473533 kcal Electronic energy + Delta-G solvation = -32728.171424 eV Core-core repulsion = 27055.051367 eV Total energy + Delta-G solvation = -5673.120058 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 17.82 seconds Orbital eigenvalues (eV) -44.46076 -44.31526 -44.24196 -44.13473 -43.68175 -41.19190 -39.83549 -38.70501 -37.94924 -37.22759 -34.95635 -33.34714 -32.87864 -32.59203 -30.00363 -25.21618 -25.18108 -24.17103 -23.36185 -20.23861 -20.10986 -19.22409 -18.76234 -17.83751 -17.69095 -17.12789 -16.33405 -16.27164 -15.88709 -15.78162 -15.56242 -15.32111 -15.26809 -15.14868 -14.86743 -14.81049 -14.52117 -14.41794 -14.28750 -14.26462 -14.20105 -14.17118 -14.01780 -13.81539 -13.75932 -13.66789 -13.62526 -13.40080 -13.35298 -13.31796 -12.89231 -12.61747 -12.50690 -12.34984 -11.95692 -11.92650 -11.78040 -11.54265 -11.35547 -11.01573 -10.42036 -10.34645 -10.29886 -9.56504 -5.33551 -4.88169 -3.37430 -1.28272 -0.98920 -0.87932 1.37026 1.72058 2.34338 2.43959 2.62819 3.00995 3.07422 3.19367 3.34143 3.50678 3.60095 3.99328 4.09762 4.13245 4.21313 4.29970 4.41055 4.44007 4.47093 4.52637 4.64888 4.74734 4.88493 5.00630 5.03304 5.11383 5.30427 5.47578 5.54128 7.98814 8.27679 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.011047 B = 0.004822 C = 0.003919 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2534.031798 B = 5805.041486 C = 7142.640577 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.177 4.177 2 C 0.091 3.909 3 N -0.984 5.984 4 C 0.158 3.842 5 C -0.184 4.184 6 C 0.469 3.531 7 O -0.728 6.728 8 O -0.749 6.749 9 S 2.692 3.308 10 O -0.979 6.979 11 O -0.934 6.934 12 C -0.628 4.628 13 C 0.008 3.992 14 C -0.033 4.033 15 C -0.051 4.051 16 C 0.316 3.684 17 F -0.203 7.203 18 F -0.152 7.152 19 F -0.172 7.172 20 F -0.152 7.152 21 F -0.175 7.175 22 C -0.039 4.039 23 H 0.075 0.925 24 H 0.096 0.904 25 H 0.048 0.952 26 H 0.086 0.914 27 H 0.117 0.883 28 H 0.066 0.934 29 H 0.091 0.909 30 H 0.092 0.908 31 H 0.068 0.932 32 H 0.225 0.775 33 H 0.258 0.742 34 H 0.216 0.784 35 H 0.167 0.833 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.258 -13.105 -25.617 33.553 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 -0.235 4.235 2 C -0.032 4.032 3 N -0.823 5.823 4 C 0.033 3.967 5 C -0.225 4.225 6 C 0.308 3.692 7 O -0.646 6.646 8 O -0.668 6.668 9 S 2.780 3.220 10 O -0.970 6.970 11 O -0.924 6.924 12 C -0.712 4.712 13 C -0.010 4.010 14 C -0.050 4.050 15 C -0.068 4.068 16 C 0.311 3.689 17 F -0.203 7.203 18 F -0.151 7.151 19 F -0.171 7.171 20 F -0.151 7.151 21 F -0.174 7.174 22 C -0.058 4.058 23 H 0.094 0.906 24 H 0.115 0.885 25 H 0.067 0.933 26 H 0.105 0.895 27 H 0.135 0.865 28 H 0.084 0.916 29 H 0.110 0.890 30 H 0.110 0.890 31 H 0.086 0.914 32 H 0.242 0.758 33 H 0.274 0.726 34 H 0.233 0.767 35 H 0.184 0.816 Dipole moment (debyes) X Y Z Total from point charges -16.424 -12.950 -25.677 33.117 hybrid contribution -0.249 2.397 1.155 2.672 sum -16.673 -10.553 -24.522 31.475 Atomic orbital electron populations 1.22323 0.93886 1.04430 1.02885 1.21885 0.96153 0.79223 1.05934 1.57487 1.81748 1.23529 1.19563 1.20773 0.96722 0.95192 0.84014 1.22595 0.99071 1.02380 0.98483 1.19252 0.83315 0.80421 0.86167 1.90582 1.48037 1.48727 1.77228 1.90584 1.38170 1.74642 1.63404 1.02206 0.73771 0.73147 0.72882 1.93649 1.60105 1.59350 1.83848 1.93600 1.82051 1.54942 1.61793 1.31721 1.25755 0.99039 1.14721 1.22350 0.89456 1.02847 0.86346 1.22580 0.97794 0.86084 0.98507 1.22938 1.00546 0.92250 0.91053 1.27637 0.98764 0.39121 1.03417 2.00000 1.79503 1.92987 1.47793 1.99919 1.92147 1.97942 1.25044 1.99923 1.96761 1.76661 1.43763 1.99921 1.63883 1.76662 1.74623 1.99920 1.55397 1.97731 1.64343 1.21329 0.94846 0.91928 0.97721 0.90629 0.88522 0.93279 0.89524 0.86482 0.91588 0.89046 0.88984 0.91380 0.75800 0.72624 0.76702 0.81615 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 399. 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 -0.18 -1.68 10.24 71.98 0.74 -0.95 16 2 C 0.09 1.43 6.40 86.38 0.55 1.98 16 3 N -0.98 -24.12 2.78 -515.77 -1.44 -25.56 16 4 C 0.16 5.91 4.63 86.38 0.40 6.31 16 5 C -0.18 -8.82 6.10 29.85 0.18 -8.64 16 6 C 0.47 31.21 8.05 71.24 0.57 31.78 16 7 O -0.73 -51.83 16.88 19.05 0.32 -51.51 16 8 O -0.75 -55.96 18.00 19.07 0.34 -55.62 16 9 S 2.69 62.46 5.65 -56.49 -0.32 62.14 16 10 O -0.98 -34.25 16.25 -128.00 -2.08 -36.34 16 11 O -0.93 -19.23 15.84 -128.00 -2.03 -21.25 16 12 C -0.63 -9.21 5.97 22.27 0.13 -9.08 16 13 C 0.01 0.02 8.40 22.27 0.19 0.20 16 14 C -0.03 0.12 10.05 22.27 0.22 0.34 16 15 C -0.05 -0.31 8.62 22.27 0.19 -0.11 16 16 C 0.32 6.32 4.82 22.27 0.11 6.43 16 17 F -0.20 -9.00 16.66 44.97 0.75 -8.25 16 18 F -0.15 -4.63 15.31 44.97 0.69 -3.95 16 19 F -0.17 -7.03 15.31 44.97 0.69 -6.35 16 20 F -0.15 -4.77 15.32 44.97 0.69 -4.08 16 21 F -0.18 -6.84 15.31 44.97 0.69 -6.15 16 22 C -0.04 -0.86 8.10 22.27 0.18 -0.68 16 23 H 0.07 0.27 6.98 -2.39 -0.02 0.25 16 24 H 0.10 0.49 8.14 -2.39 -0.02 0.47 16 25 H 0.05 0.69 8.14 -2.39 -0.02 0.67 16 26 H 0.09 1.49 8.11 -2.39 -0.02 1.47 16 27 H 0.12 1.28 6.91 -2.39 -0.02 1.26 16 28 H 0.07 2.70 7.57 -2.38 -0.02 2.68 16 29 H 0.09 3.31 8.07 -2.39 -0.02 3.29 16 30 H 0.09 3.85 8.14 -2.39 -0.02 3.84 16 31 H 0.07 3.25 8.14 -2.39 -0.02 3.23 16 32 H 0.23 -1.32 7.62 -2.91 -0.02 -1.34 16 33 H 0.26 -4.18 8.06 -2.91 -0.02 -4.21 16 34 H 0.22 0.37 7.40 -2.91 -0.02 0.35 16 35 H 0.17 4.76 6.96 -2.91 -0.02 4.74 16 Total: -1.00 -114.11 334.94 1.52 -112.59 By element: Atomic # 1 Polarization: 16.96 SS G_CDS: -0.26 Total: 16.71 kcal Atomic # 6 Polarization: 24.13 SS G_CDS: 3.47 Total: 27.60 kcal Atomic # 7 Polarization: -24.12 SS G_CDS: -1.44 Total: -25.56 kcal Atomic # 8 Polarization: -161.27 SS G_CDS: -3.44 Total: -164.71 kcal Atomic # 9 Polarization: -32.27 SS G_CDS: 3.50 Total: -28.77 kcal Atomic # 16 Polarization: 62.46 SS G_CDS: -0.32 Total: 62.14 kcal Total: -114.11 1.52 -112.59 kcal The number of atoms in the molecule is 35 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. REAL300007599043.mol2 36 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 276.065 kcal (2) G-P(sol) polarization free energy of solvation -114.111 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 161.954 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.520 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.591 kcal (6) G-S(sol) free energy of system = (1) + (5) 163.474 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.82 seconds