Wall clock time and date at job start Mon Jan 13 2020 21:19:53 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 C 1.53302 * 109.51141 * 245.25267 * 4 2 1 6 6 N 1.47154 * 108.38509 * 172.22219 * 5 4 2 7 7 S 1.65595 * 120.98130 * 129.48676 * 6 5 4 8 8 O 1.42105 * 106.40324 * 203.54066 * 7 6 5 9 9 O 1.42096 * 106.40161 * 336.45852 * 7 6 5 10 10 C 1.76202 * 107.21839 * 90.00263 * 7 6 5 11 11 C 1.38233 * 119.99881 * 270.27343 * 10 7 6 12 12 C 1.38233 * 120.00102 * 180.02562 * 11 10 7 13 13 C 1.38229 * 120.00189 * 359.97438 * 12 11 10 14 Xx 1.80999 * 120.00409 * 179.97438 * 13 12 11 15 14 F 9.05120 * 136.12987 * 132.93849 * 5 1 2 16 15 F 1.61001 * 90.00069 * 135.00098 * 14 13 12 17 16 F 1.60993 * 89.99899 * 315.00311 * 14 13 12 18 17 F 1.60999 * 90.00112 * 224.99938 * 14 13 12 19 18 F 1.61004 * 89.99503 * 45.00216 * 14 13 12 20 19 C 1.38242 * 119.99762 * 359.95751 * 13 12 11 21 20 C 1.38232 * 120.00036 * 359.85805 * 20 13 12 22 21 C 1.47154 * 118.03396 * 309.46724 * 6 5 4 23 22 C 1.53293 * 108.38953 * 50.53405 * 22 6 5 24 23 O 1.42963 * 109.22224 * 307.69800 * 23 22 6 25 24 H 1.09000 * 109.52049 * 125.10101 * 4 2 1 26 25 H 1.08995 * 109.68379 * 291.94530 * 5 4 2 27 26 H 1.09004 * 109.68002 * 52.50223 * 5 4 2 28 27 H 1.08004 * 119.99890 * 359.97309 * 11 10 7 29 28 H 1.08001 * 119.99928 * 179.97438 * 12 11 10 30 29 H 1.07997 * 119.99959 * 180.02562 * 20 13 12 31 30 H 1.07999 * 120.00239 * 180.02562 * 21 20 13 32 31 H 1.09004 * 109.68415 * 170.25830 * 22 6 5 33 32 H 1.09004 * 109.68218 * 290.80958 * 22 6 5 34 33 H 1.09004 * 109.51231 * 67.61592 * 23 22 6 35 34 H 1.08997 * 109.51516 * 187.77158 * 23 22 6 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 6 2.7527 -1.4397 1.3191 6 7 3.3248 -2.7940 1.3822 7 16 4.9293 -3.0267 1.7195 8 8 5.2730 -4.2953 1.1793 9 8 5.5935 -1.8231 1.3600 10 6 5.0784 -3.1740 3.4690 11 6 5.2848 -2.0469 4.2424 12 6 5.4023 -2.1625 5.6148 13 6 5.3130 -3.4050 6.2140 14 9 5.6026 -3.6908 9.6097 15 9 4.2010 -4.5500 8.0363 16 9 6.7340 -2.5628 7.9858 17 9 6.4519 -4.8161 7.8202 18 9 4.4831 -2.2967 8.2018 19 6 5.1052 -4.5319 5.4408 20 6 4.9838 -4.4159 4.0687 21 6 2.4289 -3.9354 1.1371 22 6 1.6649 -3.6791 -0.1669 23 8 1.0491 -2.3904 -0.1061 24 1 2.6665 -1.3289 -0.8343 25 1 3.5537 -0.7011 1.3477 26 1 2.0802 -1.2856 2.1630 27 1 5.3550 -1.0762 3.7742 28 1 5.5640 -1.2820 6.2190 29 1 5.0349 -5.5026 5.9089 30 1 4.8211 -5.2962 3.4646 31 1 3.0156 -4.8495 1.0452 32 1 1.7239 -4.0325 1.9627 33 1 2.3580 -3.7121 -1.0075 34 1 0.8983 -4.4432 -0.2959 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 REAL300007641594.mol2 35 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 21:19:53 Heat of formation + Delta-G solvation = 136.724430 kcal Electronic energy + Delta-G solvation = -33850.214834 eV Core-core repulsion = 27884.564135 eV Total energy + Delta-G solvation = -5965.650699 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 20.73 seconds Orbital eigenvalues (eV) -44.44643 -44.29965 -44.25314 -44.15846 -43.63289 -41.22557 -40.67873 -38.94262 -38.67224 -37.22783 -35.95404 -34.86614 -33.18870 -32.94058 -32.36986 -28.32317 -25.73081 -24.77231 -24.56158 -22.95169 -20.67731 -20.40943 -19.37930 -18.78526 -17.83185 -17.43979 -16.93870 -16.88587 -16.58941 -16.52247 -16.31935 -15.76288 -15.56427 -15.48132 -15.32472 -15.18423 -15.05332 -14.90320 -14.81336 -14.48965 -14.41722 -14.25555 -14.23479 -14.22148 -14.08715 -13.96871 -13.76255 -13.68070 -13.67584 -13.47562 -13.43250 -13.18462 -12.88765 -12.63774 -12.46719 -12.37238 -12.01853 -11.65007 -11.45862 -11.44722 -11.26242 -11.04651 -10.40629 -10.29339 -10.01741 -9.54406 -5.32494 -4.85989 -3.45402 -1.47950 -1.02329 -0.71732 1.23675 1.65857 2.39422 2.43747 2.63576 2.72398 2.88530 2.93574 3.29682 3.34772 3.52743 3.73955 3.87237 3.89724 3.99664 4.05156 4.13392 4.21314 4.29987 4.38116 4.38428 4.47828 4.64857 4.66897 4.78656 4.96870 5.04305 5.24606 6.31926 7.91803 8.29330 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.015016 B = 0.003091 C = 0.002925 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1864.236691 B = 9057.184264 C = 9571.805395 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.716 6.716 2 C 0.484 3.516 3 O -0.722 6.722 4 C 0.030 3.970 5 C 0.116 3.884 6 N -0.992 5.992 7 S 2.711 3.289 8 O -0.940 6.940 9 O -0.960 6.960 10 C -0.671 4.671 11 C 0.049 3.951 12 C -0.128 4.128 13 C 0.383 3.617 14 F -0.206 7.206 15 F -0.159 7.159 16 F -0.161 7.161 17 F -0.156 7.156 18 F -0.164 7.164 19 C -0.121 4.121 20 C 0.061 3.939 21 C 0.076 3.924 22 C 0.027 3.973 23 O -0.382 6.382 24 H 0.063 0.937 25 H 0.110 0.890 26 H 0.082 0.918 27 H 0.211 0.789 28 H 0.199 0.801 29 H 0.210 0.790 30 H 0.233 0.767 31 H 0.142 0.858 32 H 0.101 0.899 33 H 0.055 0.945 34 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.100 -17.081 6.652 21.964 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 -0.632 6.632 2 C 0.321 3.679 3 O -0.641 6.641 4 C -0.032 4.032 5 C -0.010 4.010 6 N -0.832 5.832 7 S 2.800 3.200 8 O -0.930 6.930 9 O -0.951 6.951 10 C -0.755 4.755 11 C 0.030 3.970 12 C -0.145 4.145 13 C 0.378 3.622 14 F -0.206 7.206 15 F -0.157 7.157 16 F -0.159 7.159 17 F -0.154 7.154 18 F -0.162 7.162 19 C -0.139 4.139 20 C 0.044 3.956 21 C -0.048 4.048 22 C -0.051 4.051 23 O -0.300 6.300 24 H 0.081 0.919 25 H 0.128 0.872 26 H 0.100 0.900 27 H 0.227 0.773 28 H 0.216 0.784 29 H 0.227 0.773 30 H 0.250 0.750 31 H 0.160 0.840 32 H 0.119 0.881 33 H 0.074 0.926 34 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges 12.370 -16.760 6.045 21.690 hybrid contribution 0.110 0.196 2.189 2.201 sum 12.480 -16.564 8.234 22.314 Atomic orbital electron populations 1.90618 1.19872 1.91054 1.61689 1.18734 0.86251 0.87217 0.75730 1.90656 1.74352 1.35285 1.63797 1.23244 0.92372 0.89650 0.97959 1.21715 0.99009 0.82731 0.97521 1.57744 1.28116 1.12744 1.84592 1.01749 0.71574 0.73389 0.73337 1.93610 1.81402 1.42038 1.75930 1.93635 1.72246 1.47747 1.81448 1.31854 1.14094 1.00432 1.29133 1.21570 0.88404 1.01031 0.85952 1.22114 1.01843 0.97417 0.93175 1.28069 1.05132 0.96638 0.32410 2.00000 1.98879 1.21729 1.99945 1.99919 1.87231 1.35437 1.93116 1.99921 1.89321 1.31085 1.95592 1.99920 1.98314 1.25809 1.91394 1.99921 1.97631 1.22221 1.96433 1.22281 1.00907 1.00707 0.89984 1.21743 0.87986 0.98420 0.87494 1.22583 0.94611 0.88203 0.99419 1.23354 0.99076 0.85613 0.97075 1.88149 1.32967 1.14517 1.94385 0.91868 0.87229 0.89966 0.77252 0.78383 0.77325 0.75028 0.83987 0.88076 0.92618 0.84953 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 462. 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 -0.72 -50.17 17.41 25.14 0.44 -49.73 16 2 C 0.48 30.05 7.41 71.23 0.53 30.57 16 3 O -0.72 -48.58 17.96 19.04 0.34 -48.24 16 4 C 0.03 1.33 3.27 29.95 0.10 1.43 16 5 C 0.12 3.76 5.95 86.36 0.51 4.27 16 6 N -0.99 -20.61 3.34 -511.59 -1.71 -22.32 16 7 S 2.71 43.63 5.75 -56.49 -0.32 43.31 16 8 O -0.94 -15.28 15.90 -128.00 -2.04 -17.32 16 9 O -0.96 -22.60 15.91 -128.00 -2.04 -24.64 16 10 C -0.67 -5.93 5.97 22.27 0.13 -5.80 16 11 C 0.05 0.43 9.52 22.27 0.21 0.64 16 12 C -0.13 -1.38 8.62 22.27 0.19 -1.19 16 13 C 0.38 5.56 4.82 22.27 0.11 5.66 16 14 F -0.21 -7.66 16.66 44.97 0.75 -6.91 16 15 F -0.16 -4.33 15.31 44.97 0.69 -3.65 16 16 F -0.16 -4.54 15.32 44.97 0.69 -3.85 16 17 F -0.16 -4.14 15.32 44.97 0.69 -3.46 16 18 F -0.16 -4.79 15.31 44.97 0.69 -4.10 16 19 C -0.12 -0.87 8.62 22.27 0.19 -0.68 16 20 C 0.06 0.23 9.52 22.27 0.21 0.45 16 21 C 0.08 1.22 6.71 86.35 0.58 1.80 16 22 C 0.03 0.65 6.98 72.08 0.50 1.15 16 23 O -0.38 -15.66 9.92 -130.08 -1.29 -16.95 16 24 H 0.06 2.73 8.14 -2.39 -0.02 2.71 16 25 H 0.11 3.50 6.94 -2.39 -0.02 3.48 16 26 H 0.08 2.61 8.14 -2.39 -0.02 2.60 16 27 H 0.21 1.25 7.62 -2.91 -0.02 1.23 16 28 H 0.20 1.85 7.40 -2.91 -0.02 1.83 16 29 H 0.21 0.78 7.40 -2.91 -0.02 0.76 16 30 H 0.23 -0.91 7.62 -2.91 -0.02 -0.94 16 31 H 0.14 1.11 6.95 -2.38 -0.02 1.10 16 32 H 0.10 1.29 8.14 -2.39 -0.02 1.27 16 33 H 0.06 1.29 8.14 -2.39 -0.02 1.27 16 34 H 0.13 2.36 8.14 -2.39 -0.02 2.34 16 Total: -1.00 -101.85 326.13 -0.06 -101.91 By element: Atomic # 1 Polarization: 17.86 SS G_CDS: -0.22 Total: 17.64 kcal Atomic # 6 Polarization: 35.03 SS G_CDS: 3.27 Total: 38.30 kcal Atomic # 7 Polarization: -20.61 SS G_CDS: -1.71 Total: -22.32 kcal Atomic # 8 Polarization: -152.30 SS G_CDS: -4.58 Total: -156.88 kcal Atomic # 9 Polarization: -25.47 SS G_CDS: 3.50 Total: -21.97 kcal Atomic # 16 Polarization: 43.63 SS G_CDS: -0.32 Total: 43.31 kcal Total: -101.85 -0.06 -101.91 kcal The number of atoms in the molecule is 34 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. REAL300007641594.mol2 35 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 238.635 kcal (2) G-P(sol) polarization free energy of solvation -101.851 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 136.785 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.060 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.911 kcal (6) G-S(sol) free energy of system = (1) + (5) 136.724 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.73 seconds