Wall clock time and date at job start Mon Jan 13 2020 19:05:20 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 1.53002 * 1 3 3 N 1.46504 * 109.46684 * 2 1 4 4 C 1.46506 * 120.00151 * 84.25374 * 3 2 1 5 5 C 1.50693 * 115.55052 * 82.77017 * 4 3 2 6 6 O 1.21926 * 120.00367 * 355.57935 * 5 4 3 7 7 O 1.21926 * 120.00061 * 175.58403 * 5 4 3 8 8 C 1.53002 * 117.49775 * 228.48218 * 4 3 2 9 9 C 1.53002 * 60.00115 * 107.48596 * 8 4 3 10 10 S 1.65603 * 120.00096 * 264.24652 * 3 2 1 11 11 O 1.42096 * 106.40271 * 197.19919 * 10 3 2 12 12 O 1.42096 * 106.40055 * 330.12507 * 10 3 2 13 13 C 1.76196 * 107.21536 * 83.65990 * 10 3 2 14 14 C 1.38237 * 120.00591 * 276.18869 * 13 10 3 15 15 C 1.38234 * 120.00256 * 180.02562 * 14 13 10 16 16 C 1.38234 * 119.99861 * 359.97438 * 15 14 13 17 Xx 1.81000 * 119.99669 * 179.97438 * 16 15 14 18 17 F 8.92061 * 49.48779 * 316.97778 * 2 1 3 19 18 F 1.61001 * 89.99941 * 135.00054 * 17 16 15 20 19 F 1.61001 * 90.00059 * 315.00054 * 17 16 15 21 20 F 1.61000 * 89.99976 * 225.00124 * 17 16 15 22 21 F 1.61000 * 90.00024 * 45.00124 * 17 16 15 23 22 C 1.38231 * 120.00293 * 359.95710 * 16 15 14 24 23 C 1.38234 * 119.99879 * 359.85871 * 23 16 15 25 24 H 1.08996 * 109.47105 * 293.86744 * 1 2 3 26 25 H 1.08995 * 109.46996 * 53.86966 * 1 2 3 27 26 H 1.08996 * 109.46862 * 173.87128 * 1 2 3 28 27 H 1.08999 * 109.46915 * 119.99571 * 2 1 3 29 28 H 1.08993 * 109.47141 * 240.00345 * 2 1 3 30 29 H 1.09000 * 117.49457 * 214.98240 * 8 4 3 31 30 H 1.08999 * 117.49809 * 359.97438 * 8 4 3 32 31 H 1.08997 * 117.49154 * 252.51156 * 9 8 4 33 32 H 1.08996 * 117.49522 * 107.49003 * 9 8 4 34 33 H 1.07997 * 119.99244 * 359.97438 * 14 13 10 35 34 H 1.07998 * 119.99599 * 179.97438 * 15 14 13 36 35 H 1.07998 * 120.00040 * 180.02562 * 23 16 15 37 36 H 1.08001 * 120.00163 * 180.02562 * 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 7 2.0183 1.3813 0.0000 4 6 2.1426 2.1143 1.2624 5 6 3.4056 1.8554 2.0426 6 8 4.2026 1.0192 1.6525 7 8 3.6305 2.4821 3.0640 8 6 1.5514 3.5242 1.3218 9 6 0.8615 2.3738 2.0577 10 16 2.4298 2.1141 -1.4269 11 8 3.2219 3.2430 -1.0844 12 8 2.8811 1.0816 -2.2926 13 6 0.9453 2.7446 -2.1364 14 6 0.1335 1.9174 -2.8898 15 6 -1.0309 2.4123 -3.4468 16 6 -1.3836 3.7343 -3.2500 17 9 -4.2649 4.9583 -4.6273 18 9 -3.2638 5.1115 -2.5893 19 9 -2.5518 3.6535 -5.3707 20 9 -2.1158 5.6971 -4.4664 21 9 -3.6998 3.0678 -3.4936 22 6 -0.5726 4.5612 -2.4956 23 6 0.5898 4.0653 -1.9354 24 1 -0.3633 0.4158 0.9397 25 1 -0.3633 0.6059 -0.8300 26 1 -0.3633 -1.0218 -0.1097 27 1 1.8933 -0.5138 0.8900 28 1 1.8933 -0.5137 -0.8900 29 1 2.0762 4.2650 1.9251 30 1 1.0703 3.9066 0.4215 31 1 -0.0737 1.9993 1.6416 32 1 0.9324 2.3578 3.1452 33 1 0.4094 0.8847 -3.0437 34 1 -1.6649 1.7661 -4.0357 35 1 -0.8484 5.5940 -2.3415 36 1 1.2233 4.7112 -1.3455 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 REAL300008035890.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 19:05:20 Heat of formation + Delta-G solvation = 208.191668 kcal Electronic energy + Delta-G solvation = -34664.635273 eV Core-core repulsion = 28865.228199 eV Total energy + Delta-G solvation = -5799.407074 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 23.59 seconds Orbital eigenvalues (eV) -44.39198 -44.27744 -44.16158 -44.09922 -43.62538 -41.28795 -40.46401 -38.64488 -37.95041 -37.14364 -35.50718 -34.42472 -33.20728 -32.97350 -30.66906 -24.93162 -24.81577 -24.50356 -23.83553 -23.29819 -21.01654 -20.16229 -19.11990 -18.14770 -17.78319 -17.20214 -16.89930 -16.61306 -16.36239 -16.03772 -15.61403 -15.52741 -15.37191 -15.23207 -15.15349 -14.85739 -14.75747 -14.56005 -14.47345 -14.41697 -14.23091 -14.16909 -14.04803 -13.97751 -13.92105 -13.70965 -13.61439 -13.50643 -13.41665 -13.31741 -13.14897 -12.77988 -12.58520 -12.35032 -12.28163 -12.17643 -11.89995 -11.71182 -11.46815 -11.33675 -11.03858 -11.01504 -10.71678 -10.30944 -10.19950 -9.24662 -5.27752 -4.82062 -3.48041 -1.48006 -0.99201 -0.74101 1.25178 1.76000 2.38989 2.43149 2.52870 2.66767 2.72152 3.26831 3.34251 3.47734 3.59132 3.71632 3.77198 3.88439 3.98505 4.08826 4.20320 4.21992 4.37721 4.38768 4.53239 4.57226 4.62495 4.63677 4.85621 4.91967 5.12567 5.22646 5.34062 5.45439 5.61528 8.06580 8.40406 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.017453 B = 0.003605 C = 0.003510 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1603.893002 B = 7765.977357 C = 7975.922065 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.174 4.174 2 C 0.102 3.898 3 N -0.938 5.938 4 C 0.026 3.974 5 C 0.498 3.502 6 O -0.726 6.726 7 O -0.728 6.728 8 C -0.149 4.149 9 C -0.133 4.133 10 S 2.690 3.310 11 O -0.966 6.966 12 O -0.959 6.959 13 C -0.668 4.668 14 C 0.053 3.947 15 C -0.114 4.114 16 C 0.393 3.607 17 F -0.202 7.202 18 F -0.159 7.159 19 F -0.163 7.163 20 F -0.167 7.167 21 F -0.156 7.156 22 C -0.117 4.117 23 C 0.042 3.958 24 H 0.065 0.935 25 H 0.073 0.927 26 H 0.096 0.904 27 H 0.062 0.938 28 H 0.102 0.898 29 H 0.096 0.904 30 H 0.127 0.873 31 H 0.144 0.856 32 H 0.088 0.912 33 H 0.224 0.776 34 H 0.217 0.783 35 H 0.211 0.789 36 H 0.210 0.790 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.429 -0.374 -11.663 17.790 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 -0.232 4.232 2 C -0.022 4.022 3 N -0.776 5.776 4 C -0.065 4.065 5 C 0.336 3.664 6 O -0.643 6.643 7 O -0.646 6.646 8 C -0.187 4.187 9 C -0.171 4.171 10 S 2.780 3.220 11 O -0.956 6.956 12 O -0.950 6.950 13 C -0.753 4.753 14 C 0.035 3.965 15 C -0.132 4.132 16 C 0.387 3.613 17 F -0.202 7.202 18 F -0.158 7.158 19 F -0.162 7.162 20 F -0.165 7.165 21 F -0.155 7.155 22 C -0.134 4.134 23 C 0.024 3.976 24 H 0.084 0.916 25 H 0.092 0.908 26 H 0.114 0.886 27 H 0.080 0.920 28 H 0.120 0.880 29 H 0.114 0.886 30 H 0.144 0.856 31 H 0.161 0.839 32 H 0.107 0.893 33 H 0.240 0.760 34 H 0.234 0.766 35 H 0.228 0.772 36 H 0.226 0.774 Dipole moment (debyes) X Y Z Total from point charges -12.201 -0.427 -11.800 16.979 hybrid contribution -1.458 0.737 -0.368 1.675 sum -13.659 0.310 -12.168 18.295 Atomic orbital electron populations 1.22455 0.92754 1.04608 1.03394 1.21618 0.96160 0.80094 1.04369 1.56467 1.81436 1.22223 1.17427 1.21818 0.97833 0.98160 0.88690 1.18476 0.84868 0.80252 0.82822 1.90583 1.53245 1.44070 1.76398 1.90608 1.81758 1.59482 1.32749 1.23354 1.01697 0.89957 1.03677 1.23371 0.94488 1.00098 0.99187 1.02103 0.74100 0.73323 0.72431 1.93586 1.65871 1.52996 1.83177 1.93562 1.78568 1.57179 1.65641 1.31783 1.24525 1.04908 1.14108 1.21629 0.85257 1.01823 0.87780 1.22298 0.97422 0.91022 1.02413 1.27970 0.52163 0.88969 0.92182 2.00000 1.82714 1.94074 1.43375 1.99920 1.95170 1.98038 1.22651 1.99921 1.68276 1.99416 1.48556 1.99921 1.58064 1.85678 1.72858 1.99920 1.89893 1.73558 1.52120 1.22190 0.90128 1.05702 0.95405 1.21532 0.90089 0.93179 0.92773 0.91602 0.90826 0.88556 0.91986 0.88031 0.88569 0.85554 0.83873 0.89305 0.75961 0.76611 0.77210 0.77356 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 501. 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 -0.17 -2.54 9.85 71.98 0.71 -1.83 16 2 C 0.10 2.65 6.39 86.38 0.55 3.20 16 3 N -0.94 -30.55 2.67 -475.64 -1.27 -31.82 16 4 C 0.03 1.08 1.79 2.86 0.01 1.09 16 5 C 0.50 30.40 7.81 71.23 0.56 30.96 16 6 O -0.73 -49.43 17.67 19.04 0.34 -49.09 16 7 O -0.73 -49.13 17.37 19.04 0.33 -48.80 16 8 C -0.15 -4.74 8.79 30.60 0.27 -4.47 16 9 C -0.13 -4.07 9.48 30.60 0.29 -3.78 16 10 S 2.69 77.02 5.23 -56.49 -0.30 76.72 16 11 O -0.97 -35.29 15.58 -128.00 -1.99 -37.28 16 12 O -0.96 -29.55 16.15 -128.00 -2.07 -31.62 16 13 C -0.67 -9.87 5.82 22.27 0.13 -9.74 16 14 C 0.05 0.44 7.81 22.27 0.17 0.62 16 15 C -0.11 -0.99 8.62 22.27 0.19 -0.80 16 16 C 0.39 5.72 4.82 22.27 0.11 5.83 16 17 F -0.20 -7.34 16.66 44.97 0.75 -6.59 16 18 F -0.16 -4.35 15.31 44.97 0.69 -3.66 16 19 F -0.16 -4.38 15.32 44.97 0.69 -3.69 16 20 F -0.17 -4.63 15.32 44.97 0.69 -3.94 16 21 F -0.16 -4.10 15.31 44.97 0.69 -3.41 16 22 C -0.12 -1.27 8.62 22.27 0.19 -1.07 16 23 C 0.04 0.49 8.07 22.27 0.18 0.67 16 24 H 0.07 1.03 5.72 -2.39 -0.01 1.02 16 25 H 0.07 0.64 6.23 -2.39 -0.01 0.63 16 26 H 0.10 0.97 8.14 -2.39 -0.02 0.95 16 27 H 0.06 2.03 8.11 -2.39 -0.02 2.01 16 28 H 0.10 2.30 7.00 -2.39 -0.02 2.29 16 29 H 0.10 3.51 7.97 -2.39 -0.02 3.49 16 30 H 0.13 2.61 5.11 -2.39 -0.01 2.60 16 31 H 0.14 2.94 5.82 -2.39 -0.01 2.93 16 32 H 0.09 3.08 8.13 -2.39 -0.02 3.07 16 33 H 0.22 0.57 7.77 -2.91 -0.02 0.54 16 34 H 0.22 0.99 7.40 -2.91 -0.02 0.97 16 35 H 0.21 1.67 7.40 -2.91 -0.02 1.64 16 36 H 0.21 2.00 6.50 -2.91 -0.02 1.98 16 Total: -1.00 -100.05 331.76 1.67 -98.39 By element: Atomic # 1 Polarization: 24.36 SS G_CDS: -0.23 Total: 24.13 kcal Atomic # 6 Polarization: 17.32 SS G_CDS: 3.36 Total: 20.67 kcal Atomic # 7 Polarization: -30.55 SS G_CDS: -1.27 Total: -31.82 kcal Atomic # 8 Polarization: -163.40 SS G_CDS: -3.39 Total: -166.80 kcal Atomic # 9 Polarization: -24.80 SS G_CDS: 3.50 Total: -21.30 kcal Atomic # 16 Polarization: 77.02 SS G_CDS: -0.30 Total: 76.72 kcal Total: -100.05 1.67 -98.39 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. REAL300008035890.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 306.579 kcal (2) G-P(sol) polarization free energy of solvation -100.054 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 206.525 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.666 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.388 kcal (6) G-S(sol) free energy of system = (1) + (5) 208.192 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.59 seconds