Wall clock time and date at job start Thu Jan 16 2020 20:14:40 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 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 N 1.46499 * 109.47025 * 359.97438 * 4 2 1 6 6 S 1.65596 * 120.00448 * 265.00287 * 5 4 2 7 7 O 1.42098 * 106.40638 * 178.53774 * 6 5 4 8 8 O 1.42103 * 106.40394 * 311.46213 * 6 5 4 9 9 C 1.76200 * 107.21907 * 64.99791 * 6 5 4 10 10 C 1.38235 * 120.00381 * 270.27979 * 9 6 5 11 11 C 1.38233 * 120.00135 * 179.97438 * 10 9 6 12 12 C 1.38228 * 120.00283 * 359.97438 * 11 10 9 13 Xx 1.80996 * 120.00105 * 179.97438 * 12 11 10 14 13 F 7.63637 * 53.25531 * 67.29457 * 2 1 3 15 14 F 1.61000 * 90.00175 * 135.00250 * 13 12 11 16 15 F 1.61003 * 90.00188 * 314.99917 * 13 12 11 17 16 F 1.61001 * 89.99938 * 224.99978 * 13 12 11 18 17 F 1.61001 * 90.00062 * 44.99978 * 13 12 11 19 18 C 1.38233 * 120.00033 * 359.95625 * 12 11 10 20 19 C 1.38236 * 119.99994 * 89.99905 * 9 6 5 21 20 C 1.52997 * 109.47605 * 119.99662 * 4 2 1 22 21 C 1.53000 * 117.49746 * 356.38415 * 21 4 2 23 22 C 1.52996 * 60.00162 * 107.48587 * 22 21 4 24 23 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 25 24 H 0.97004 * 120.00021 * 85.00555 * 5 4 2 26 25 H 1.08005 * 119.99485 * 359.96934 * 10 9 6 27 26 H 1.08001 * 119.99312 * 179.97438 * 11 10 9 28 27 H 1.07999 * 120.00601 * 180.02562 * 19 12 11 29 28 H 1.08002 * 120.00030 * 0.20909 * 20 9 6 30 29 H 1.09001 * 115.55416 * 210.66766 * 21 4 2 31 30 H 1.09005 * 117.49453 * 214.98209 * 22 21 4 32 31 H 1.08995 * 117.49983 * 359.97438 * 22 21 4 33 32 H 1.08998 * 117.49562 * 252.50631 * 23 22 21 34 33 H 1.09002 * 117.49795 * 107.49178 * 23 22 21 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 7 1.0209 -2.4185 0.0120 6 16 0.5783 -3.1221 1.4442 7 8 -0.3674 -4.1319 1.1200 8 8 1.7826 -3.3835 2.1519 9 6 -0.2921 -1.9059 2.3758 10 6 0.3969 -1.0665 3.2312 11 6 -0.2860 -0.1120 3.9616 12 6 -1.6577 0.0035 3.8363 13 9 -3.3492 2.3619 5.6449 14 9 -3.3914 1.6576 3.4804 15 9 -1.7124 0.8481 6.1061 16 9 -3.6720 0.1605 5.1727 17 9 -1.4317 2.3453 4.4137 18 6 -2.3466 -0.8348 2.9799 19 6 -1.6633 -1.7872 2.2469 20 6 2.8524 -1.3920 -1.2427 21 6 2.7513 -0.2525 -2.2587 22 6 3.9934 -0.3812 -1.3748 23 1 2.5994 -1.3585 0.8964 24 1 0.6498 -2.7438 -0.8232 25 1 1.4687 -1.1566 3.3288 26 1 0.2524 0.5434 4.6301 27 1 -3.4183 -0.7443 2.8816 28 1 -2.2015 -2.4422 1.5778 29 1 3.0232 -2.3970 -1.6284 30 1 2.8552 -0.5080 -3.3133 31 1 2.0578 0.5588 -2.0377 32 1 4.1174 0.3457 -0.5722 33 1 4.9147 -0.7212 -1.8479 RHF calculation, no. of doubly occupied orbitals= 63 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017294773.mol2 34 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 20:14:40 Heat of formation + Delta-G solvation = 226.424389 kcal Electronic energy + Delta-G solvation = -32223.814925 eV Core-core repulsion = 26580.736100 eV Total energy + Delta-G solvation = -5643.078825 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 8.67 seconds Orbital eigenvalues (eV) -43.98509 -41.74006 -40.78031 -40.22447 -40.18361 -40.13575 -40.07837 -39.76981 -39.12217 -38.95609 -37.72383 -36.78733 -32.69233 -32.41828 -30.08791 -24.70590 -24.27842 -24.15256 -23.69206 -22.31121 -21.83518 -20.37276 -19.96948 -19.31405 -18.96349 -18.91917 -17.63839 -17.15307 -16.46623 -16.31589 -16.19169 -15.80364 -15.62091 -15.02946 -14.71698 -14.46173 -13.94552 -13.86638 -13.78610 -13.58000 -13.49466 -13.33738 -12.97707 -12.79191 -12.52734 -12.22731 -12.17604 -11.92260 -11.81622 -11.47902 -11.10227 -11.07143 -10.77145 -10.68823 -10.57058 -10.39205 -10.14381 -10.06989 -9.88071 -9.72858 -9.35488 -8.74444 -8.61788 -5.54480 -2.88826 -1.91078 -1.12606 -0.76168 -0.32762 -0.25863 0.22891 0.59256 1.69298 1.82259 1.88065 2.04442 2.18791 2.64523 2.73752 3.10863 3.21724 3.31754 3.45350 3.49208 3.72824 3.90179 4.06922 4.19303 4.22373 4.44991 4.47596 4.52997 4.53862 4.61415 4.72912 5.03366 5.07390 5.20680 5.38823 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.014926 B = 0.004426 C = 0.003839 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1875.457300 B = 6324.254173 C = 7292.355571 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.285 6.285 2 C 0.520 3.480 3 O -0.256 6.256 4 C 0.237 3.763 5 N -0.897 5.897 6 S 2.715 3.285 7 O -0.892 6.892 8 O -0.877 6.877 9 C -0.733 4.733 10 C 0.031 3.969 11 C -0.179 4.179 12 C 0.477 3.523 13 F -0.273 7.273 14 F -0.596 7.596 15 F -0.583 7.583 16 F -0.600 7.600 17 F -0.581 7.581 18 C -0.185 4.185 19 C 0.052 3.948 20 C -0.155 4.155 21 C -0.164 4.164 22 C -0.120 4.120 23 H 0.315 0.685 24 H 0.482 0.518 25 H 0.244 0.756 26 H 0.134 0.866 27 H 0.124 0.876 28 H 0.222 0.778 29 H 0.259 0.741 30 H 0.160 0.840 31 H 0.099 0.901 32 H 0.125 0.875 33 H 0.181 0.819 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 41.943 -28.899 -45.419 68.244 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 -0.173 6.173 2 C 0.322 3.678 3 O -0.145 6.145 4 C 0.104 3.896 5 N -0.660 5.660 6 S 2.799 3.201 7 O -0.882 6.882 8 O -0.867 6.867 9 C -0.814 4.814 10 C 0.013 3.987 11 C -0.198 4.198 12 C 0.466 3.534 13 F -0.273 7.273 14 F -0.591 7.591 15 F -0.580 7.580 16 F -0.598 7.598 17 F -0.579 7.579 18 C -0.204 4.204 19 C 0.034 3.966 20 C -0.176 4.176 21 C -0.203 4.203 22 C -0.157 4.157 23 H 0.328 0.672 24 H 0.330 0.670 25 H 0.261 0.739 26 H 0.152 0.848 27 H 0.142 0.858 28 H 0.238 0.762 29 H 0.275 0.725 30 H 0.178 0.822 31 H 0.117 0.883 32 H 0.144 0.856 33 H 0.198 0.802 Dipole moment (debyes) X Y Z Total from point charges 41.620 -29.058 -44.940 67.795 hybrid contribution -2.994 2.772 1.800 4.460 sum 38.626 -26.286 -43.140 63.592 Atomic orbital electron populations 1.91621 1.08622 1.53659 1.63398 1.22893 0.87157 0.83669 0.74047 1.91461 1.60439 0.98276 1.64298 1.27967 0.78865 0.67766 1.15030 1.58440 1.42664 1.31343 1.33538 1.02774 0.73958 0.71370 0.72038 1.93777 1.62419 1.50375 1.81605 1.93789 1.43802 1.80228 1.68894 1.31352 1.05857 1.23652 1.20528 1.21555 1.02745 0.86019 0.88413 1.21836 0.89981 1.03318 1.04630 1.25810 0.83036 0.67806 0.76770 1.99917 1.68140 1.60414 1.98796 1.99884 1.82497 1.91481 1.85253 1.99876 1.78182 1.89753 1.90233 1.99901 1.94635 1.71228 1.93995 1.99888 1.66259 1.92122 1.99607 1.21893 1.03974 0.96803 0.97776 1.21284 0.92423 0.90112 0.92768 1.24715 0.93798 1.04032 0.95080 1.24357 1.02790 0.93002 1.00121 1.24218 0.92547 0.97027 1.01932 0.67152 0.66996 0.73942 0.84825 0.85787 0.76191 0.72529 0.82218 0.88334 0.85636 0.80188 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 180. 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 -0.28 -1.79 16.52 19.05 0.31 -1.47 16 2 C 0.52 -2.71 6.16 71.23 0.44 -2.27 16 3 O -0.26 0.19 15.01 19.04 0.29 0.47 16 4 C 0.24 -5.01 3.17 44.24 0.14 -4.87 16 5 N -0.90 17.53 4.96 -172.53 -0.86 16.67 16 6 S 2.71 -11.43 5.72 -56.49 -0.32 -11.76 16 7 O -0.89 -1.63 17.28 -128.00 -2.21 -3.84 16 8 O -0.88 3.85 16.63 -128.00 -2.13 1.73 16 9 C -0.73 -11.79 5.14 22.27 0.11 -11.67 16 10 C 0.03 0.71 9.52 22.27 0.21 0.92 16 11 C -0.18 -9.46 8.62 22.27 0.19 -9.27 16 12 C 0.48 34.78 4.82 22.27 0.11 34.89 16 13 F -0.27 -32.46 16.66 44.97 0.75 -31.71 16 14 F -0.60 -65.00 15.31 44.97 0.69 -64.32 16 15 F -0.58 -63.60 15.31 44.97 0.69 -62.91 16 16 F -0.60 -66.49 15.30 44.97 0.69 -65.80 16 17 F -0.58 -62.16 15.32 44.97 0.69 -61.47 16 18 C -0.19 -10.48 8.62 22.27 0.19 -10.29 16 19 C 0.05 1.48 9.52 22.27 0.21 1.69 16 20 C -0.16 4.50 5.93 -10.79 -0.06 4.44 16 21 C -0.16 3.69 9.50 30.59 0.29 3.98 16 22 C -0.12 3.06 9.81 30.59 0.30 3.36 16 23 H 0.31 -9.56 7.50 -2.39 -0.02 -9.57 16 24 H 0.48 -13.60 8.84 -96.75 -0.85 -14.46 16 25 H 0.24 1.03 7.62 -2.91 -0.02 1.00 16 26 H 0.13 8.12 7.40 -2.91 -0.02 8.10 16 27 H 0.12 8.22 7.40 -2.91 -0.02 8.19 16 28 H 0.22 3.25 7.62 -2.91 -0.02 3.23 16 29 H 0.26 -10.02 8.14 -2.39 -0.02 -10.04 16 30 H 0.16 -4.05 8.14 -2.38 -0.02 -4.07 16 31 H 0.10 -1.51 5.61 -2.39 -0.01 -1.52 16 32 H 0.13 -2.83 7.38 -2.39 -0.02 -2.85 16 33 H 0.18 -5.31 8.14 -2.39 -0.02 -5.33 16 Total: -1.00 -300.50 318.64 -0.33 -300.83 By element: Atomic # 1 Polarization: -26.27 SS G_CDS: -1.05 Total: -27.32 kcal Atomic # 6 Polarization: 8.76 SS G_CDS: 2.14 Total: 10.90 kcal Atomic # 7 Polarization: 17.53 SS G_CDS: -0.86 Total: 16.67 kcal Atomic # 8 Polarization: 0.62 SS G_CDS: -3.74 Total: -3.11 kcal Atomic # 9 Polarization: -289.71 SS G_CDS: 3.50 Total: -286.21 kcal Atomic # 16 Polarization: -11.43 SS G_CDS: -0.32 Total: -11.76 kcal Total: -300.50 -0.33 -300.83 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. REAL300017294773.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 527.257 kcal (2) G-P(sol) polarization free energy of solvation -300.504 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 226.753 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.329 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -300.832 kcal (6) G-S(sol) free energy of system = (1) + (5) 226.424 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.67 seconds