Wall clock time and date at job start Wed Jan 15 2020 13:29:20 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 O 2 2 C 1.22563 * 1 3 3 O 1.22557 * 120.00269 * 2 1 4 4 C 1.41282 * 119.99850 * 179.72076 * 2 1 3 5 5 C 1.37087 * 126.12741 * 0.28243 * 4 2 1 6 6 N 1.30663 * 113.98841 * 180.02562 * 5 4 2 7 7 C 1.30363 * 117.30415 * 0.02562 * 6 5 4 8 8 N 1.37694 * 124.73026 * 180.02562 * 7 6 5 9 9 C 1.46502 * 119.99674 * 359.97071 * 8 7 6 10 10 C 1.50704 * 109.47006 * 180.02562 * 9 8 7 11 11 C 1.38215 * 119.99915 * 270.27721 * 10 9 8 12 12 C 1.38248 * 119.99965 * 179.97438 * 11 10 9 13 13 C 1.38216 * 120.00141 * 359.97438 * 12 11 10 14 14 C 1.38254 * 120.00281 * 359.97438 * 13 12 11 15 Xx 1.80997 * 120.00236 * 179.97438 * 14 13 12 16 15 F 9.09833 * 145.67283 * 54.55298 * 6 1 2 17 16 F 1.60995 * 89.99990 * 314.99825 * 15 14 13 18 17 F 1.61006 * 89.99763 * 135.00035 * 15 14 13 19 18 F 1.60993 * 89.99889 * 45.00193 * 15 14 13 20 19 F 1.60999 * 89.99863 * 224.99807 * 15 14 13 21 20 C 1.38218 * 119.99397 * 359.81306 * 14 13 12 22 21 S 1.70913 * 110.53596 * 359.72033 * 7 6 5 23 22 H 1.07997 * 123.01069 * 359.97438 * 5 4 2 24 23 H 0.96995 * 120.00333 * 179.97438 * 8 7 6 25 24 H 1.09000 * 109.47437 * 299.99707 * 9 8 7 26 25 H 1.08991 * 109.47484 * 60.00694 * 9 8 7 27 26 H 1.08002 * 119.99907 * 359.97112 * 11 10 9 28 27 H 1.08004 * 120.00451 * 179.97438 * 12 11 10 29 28 H 1.08002 * 120.00244 * 179.97438 * 13 12 11 30 29 H 1.07997 * 119.99637 * 179.97438 * 21 14 13 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 1.2256 0.0000 0.0000 3 8 1.8385 1.0613 0.0000 4 6 1.9320 -1.2235 0.0060 5 6 1.3772 -2.4771 0.0066 6 7 2.2538 -3.4460 0.0132 7 6 3.5140 -3.1123 0.0188 8 7 4.5620 -4.0053 0.0256 9 6 4.2966 -5.4461 0.0276 10 6 5.6029 -6.1975 0.0359 11 6 6.2108 -6.5399 -1.1573 12 6 7.4094 -7.2287 -1.1497 13 6 8.0001 -7.5747 0.0510 14 6 7.3926 -7.2313 1.2446 15 9 8.8567 -8.0894 4.2108 16 9 8.4562 -9.1627 2.2479 17 9 7.8754 -6.2071 3.3861 18 9 9.5922 -7.1895 2.2584 19 9 6.7394 -8.1803 3.3755 20 6 6.1965 -6.5388 1.2370 21 16 3.6838 -1.4116 0.0079 22 1 0.3109 -2.6486 0.0029 23 1 5.4760 -3.6806 0.0291 24 1 3.7214 -5.7084 0.9156 25 1 3.7296 -5.7124 -0.8644 26 1 5.7494 -6.2693 -2.0955 27 1 7.8842 -7.4967 -2.0820 28 1 8.9363 -8.1132 0.0570 29 1 5.7218 -6.2709 2.1693 RHF calculation, no. of doubly occupied orbitals= 58 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 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 REAL300011087082.mol2 30 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:29:20 Heat of formation + Delta-G solvation = 285.860288 kcal Electronic energy + Delta-G solvation = -26320.719336 eV Core-core repulsion = 21151.241656 eV Total energy + Delta-G solvation = -5169.477680 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 327.032 amu Computer time = 26.70 seconds Orbital eigenvalues (eV) -44.37372 -44.23544 -44.16319 -44.06741 -43.52133 -41.35253 -40.66597 -39.36337 -37.07730 -34.87009 -33.38356 -32.43551 -30.31366 -27.99230 -25.48124 -24.01184 -23.17754 -22.14048 -20.29899 -19.37302 -18.20062 -17.36621 -17.28632 -16.98502 -16.23482 -15.98722 -15.70811 -15.39762 -15.34314 -15.21645 -15.15900 -14.96217 -14.79110 -14.59736 -14.54863 -14.20811 -14.14970 -14.12539 -14.02365 -13.89214 -13.87639 -13.59707 -13.58999 -13.29598 -12.76026 -12.35754 -12.28524 -11.91353 -11.38872 -11.24461 -11.00360 -10.76095 -10.66895 -10.39853 -10.31501 -10.21294 -9.90042 -8.68880 -5.24143 -4.78027 -3.08924 -0.71987 -0.56083 -0.27008 0.19443 0.92655 1.79550 1.83362 2.28274 2.65138 2.90810 3.32555 3.44954 3.46628 3.63501 3.67593 3.82505 4.27747 4.36745 4.54864 4.59610 4.63988 4.68916 4.76105 4.95022 5.03939 5.12778 5.70787 6.07713 6.89529 7.86514 8.21325 Molecular weight = 327.03amu Principal moments of inertia in cm(-1) A = 0.022629 B = 0.002778 C = 0.002670 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1237.073391 B =10076.815024 C =10484.713296 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.727 6.727 2 C 0.537 3.463 3 O -0.736 6.736 4 C -0.370 4.370 5 C 0.140 3.860 6 N -0.553 5.553 7 C 0.309 3.691 8 N -0.671 5.671 9 C 0.172 3.828 10 C -0.042 4.042 11 C -0.054 4.054 12 C -0.028 4.028 13 C -0.099 4.099 14 C 0.320 3.680 15 F -0.220 7.220 16 F -0.153 7.153 17 F -0.168 7.168 18 F -0.154 7.154 19 F -0.168 7.168 20 C -0.104 4.104 21 S 0.167 5.833 22 H 0.177 0.823 23 H 0.429 0.571 24 H 0.082 0.918 25 H 0.119 0.881 26 H 0.208 0.792 27 H 0.232 0.768 28 H 0.188 0.812 29 H 0.167 0.833 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.928 -24.774 -9.902 32.712 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 -0.646 6.646 2 C 0.377 3.623 3 O -0.655 6.655 4 C -0.495 4.495 5 C -0.017 4.017 6 N -0.279 5.279 7 C -0.060 4.060 8 N -0.313 5.313 9 C 0.048 3.952 10 C -0.043 4.043 11 C -0.072 4.072 12 C -0.045 4.045 13 C -0.117 4.117 14 C 0.316 3.684 15 F -0.220 7.220 16 F -0.152 7.152 17 F -0.167 7.167 18 F -0.153 7.153 19 F -0.166 7.166 20 C -0.122 4.122 21 S 0.418 5.582 22 H 0.194 0.806 23 H 0.269 0.731 24 H 0.100 0.900 25 H 0.136 0.864 26 H 0.225 0.775 27 H 0.248 0.752 28 H 0.205 0.795 29 H 0.184 0.816 Dipole moment (debyes) X Y Z Total from point charges 19.409 -24.452 -9.930 32.759 hybrid contribution -0.330 -0.053 2.065 2.092 sum 19.078 -24.505 -7.864 32.036 Atomic orbital electron populations 1.90729 1.18699 1.91440 1.63765 1.15014 0.85729 0.85815 0.75739 1.90728 1.74119 1.36836 1.63837 1.26299 0.96857 1.02135 1.24173 1.22082 1.00162 0.84986 0.94437 1.66127 0.98756 1.35020 1.28018 1.23938 0.91202 0.93671 0.97175 1.43682 1.04492 1.03371 1.79753 1.20481 0.91764 0.76841 1.06146 1.19882 0.96504 0.99814 0.88125 1.22346 0.93606 0.91800 0.99444 1.22147 0.93916 0.94523 0.93874 1.22393 1.04291 1.00902 0.84063 1.27678 0.89159 1.05439 0.46149 2.00000 1.61870 1.87566 1.72536 1.99917 1.81863 1.73212 1.60222 1.99923 1.62356 1.63326 1.91078 1.99917 1.56111 1.98842 1.60409 1.99922 1.31057 1.94452 1.91191 1.21757 0.91483 0.96961 1.01976 1.83510 1.04563 0.98471 1.71650 0.80641 0.73095 0.90013 0.86357 0.77486 0.75172 0.79465 0.81555 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 821. 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 -0.73 -53.45 17.67 16.87 0.30 -53.15 15 2 C 0.54 36.57 7.83 68.57 0.54 37.11 15 3 O -0.74 -54.07 17.77 16.89 0.30 -53.77 15 4 C -0.37 -19.32 6.31 22.75 0.14 -19.18 15 5 C 0.14 6.11 11.08 84.60 0.94 7.05 15 6 N -0.55 -18.76 10.05 -200.52 -2.02 -20.78 15 7 C 0.31 8.63 8.04 179.44 1.44 10.07 15 8 N -0.67 -9.61 5.67 -355.12 -2.01 -11.62 15 9 C 0.17 1.33 6.04 85.63 0.52 1.84 15 10 C -0.04 -0.08 5.25 -19.86 -0.10 -0.18 15 11 C -0.05 0.33 9.70 22.27 0.22 0.54 15 12 C -0.03 0.21 10.05 22.27 0.22 0.44 15 13 C -0.10 -0.17 8.62 22.27 0.19 0.02 15 14 C 0.32 3.71 4.82 22.27 0.11 3.81 15 15 F -0.22 -8.48 16.64 44.97 0.75 -7.73 15 16 F -0.15 -4.04 15.30 44.97 0.69 -3.35 15 17 F -0.17 -5.09 15.31 44.97 0.69 -4.40 15 18 F -0.15 -4.11 15.30 44.97 0.69 -3.42 15 19 F -0.17 -4.97 15.32 44.97 0.69 -4.28 15 20 C -0.10 -0.87 8.28 22.27 0.18 -0.69 15 21 S 0.17 6.25 22.95 -56.49 -1.30 4.95 15 22 H 0.18 7.61 8.03 -2.91 -0.02 7.59 15 23 H 0.43 3.91 8.58 -92.71 -0.80 3.11 15 24 H 0.08 0.89 8.09 -2.39 -0.02 0.87 15 25 H 0.12 0.62 8.09 -2.39 -0.02 0.60 15 26 H 0.21 -2.47 8.06 -2.91 -0.02 -2.49 15 27 H 0.23 -3.79 8.06 -2.91 -0.02 -3.82 15 28 H 0.19 0.15 7.40 -2.91 -0.02 0.12 15 29 H 0.17 1.99 7.40 -2.91 -0.02 1.96 15 Total: -1.00 -110.98 301.71 2.22 -108.76 By element: Atomic # 1 Polarization: 8.91 SS G_CDS: -0.95 Total: 7.96 kcal Atomic # 6 Polarization: 36.44 SS G_CDS: 4.40 Total: 40.84 kcal Atomic # 7 Polarization: -28.37 SS G_CDS: -4.03 Total: -32.40 kcal Atomic # 8 Polarization: -107.52 SS G_CDS: 0.60 Total: -106.92 kcal Atomic # 9 Polarization: -26.69 SS G_CDS: 3.50 Total: -23.19 kcal Atomic # 16 Polarization: 6.25 SS G_CDS: -1.30 Total: 4.95 kcal Total: -110.98 2.22 -108.76 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300011087082.mol2 30 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 394.617 kcal (2) G-P(sol) polarization free energy of solvation -110.981 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 283.635 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.225 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -108.756 kcal (6) G-S(sol) free energy of system = (1) + (5) 285.860 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.70 seconds