Wall clock time and date at job start Mon Jan 13 2020 22:00:45 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 1.31004 * 1 3 3 C 1.50694 * 120.00046 * 2 1 4 4 C 1.53004 * 109.46915 * 124.99991 * 3 2 1 5 5 N 1.46495 * 109.47019 * 65.00143 * 4 3 2 6 6 S 1.65599 * 119.99814 * 214.99639 * 5 4 3 7 7 O 1.42101 * 106.40249 * 178.54091 * 6 5 4 8 8 O 1.42100 * 106.40334 * 311.45865 * 6 5 4 9 9 C 1.76203 * 107.21913 * 65.00113 * 6 5 4 10 10 C 1.38214 * 119.99657 * 270.27594 * 9 6 5 11 11 C 1.38258 * 119.99346 * 179.97438 * 10 9 6 12 12 C 1.38205 * 120.00689 * 359.97438 * 11 10 9 13 13 C 1.38262 * 119.99997 * 359.97438 * 12 11 10 14 Xx 1.80996 * 120.00470 * 179.97438 * 13 12 11 15 14 F 6.98376 * 91.29993 * 162.53693 * 2 1 3 16 15 F 1.61003 * 89.99595 * 314.99837 * 14 13 12 17 16 F 1.60996 * 89.99964 * 134.99790 * 14 13 12 18 17 F 1.61006 * 89.99964 * 44.99495 * 14 13 12 19 18 F 1.60997 * 89.99988 * 224.99870 * 14 13 12 20 19 C 1.38222 * 119.99535 * 359.81122 * 13 12 11 21 20 C 1.50699 * 109.46749 * 184.99854 * 4 3 2 22 21 O 1.21928 * 120.00136 * 90.00333 * 21 4 3 23 22 O 1.21923 * 120.00155 * 269.99934 * 21 4 3 24 23 H 1.08005 * 119.99846 * 0.02562 * 1 2 3 25 24 H 1.07995 * 120.00080 * 179.72892 * 1 2 3 26 25 H 1.08000 * 119.99390 * 179.97438 * 2 1 3 27 26 H 1.08999 * 109.47261 * 245.00047 * 3 2 1 28 27 H 1.08997 * 109.47273 * 4.99972 * 3 2 1 29 28 H 1.08999 * 109.47190 * 304.99540 * 4 3 2 30 29 H 0.97001 * 120.00648 * 35.00038 * 5 4 3 31 30 H 1.07999 * 120.00064 * 359.97336 * 10 9 6 32 31 H 1.08007 * 119.99180 * 179.97438 * 11 10 9 33 32 H 1.07999 * 120.00413 * 179.97438 * 12 11 10 34 33 H 1.08000 * 119.99368 * 180.02562 * 20 13 12 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 1.3100 0.0000 0.0000 3 6 2.0635 1.3050 0.0000 4 6 3.0351 1.3330 1.1817 5 7 4.0546 0.2968 1.0002 6 16 4.6584 -0.5099 2.3143 7 8 5.5881 -1.4590 1.8102 8 8 5.0028 0.4828 3.2711 9 6 3.3318 -1.4354 3.0130 10 6 2.5277 -0.8665 3.9825 11 6 1.4864 -1.5926 4.5303 12 6 1.2493 -2.8871 4.1082 13 6 2.0530 -3.4558 3.1375 14 9 1.4685 -6.6602 2.0952 15 9 1.5657 -5.6176 4.1159 16 9 1.9204 -4.6850 1.0544 17 9 0.1667 -4.8350 2.4989 18 9 3.3193 -5.4676 2.6713 19 6 3.0913 -2.7284 2.5867 20 6 3.6991 2.6838 1.2541 21 8 3.1934 3.5773 1.9119 22 8 4.7420 2.8834 0.6550 23 1 -0.5400 0.9354 -0.0004 24 1 -0.5400 -0.9352 -0.0044 25 1 1.8499 -0.9354 0.0004 26 1 2.6213 1.4026 -0.9314 27 1 1.3586 2.1316 0.0896 28 1 2.4883 1.1468 2.1061 29 1 4.3761 0.0832 0.1102 30 1 2.7127 0.1452 4.3121 31 1 0.8583 -1.1481 5.2883 32 1 0.4362 -3.4544 4.5364 33 1 3.7188 -3.1726 1.8282 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. 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 REAL300007708516.mol2 34 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 22:00:45 Heat of formation + Delta-G solvation = 217.323661 kcal Electronic energy + Delta-G solvation = -32243.054727 eV Core-core repulsion = 26599.581264 eV Total energy + Delta-G solvation = -5643.473462 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 16.59 seconds Orbital eigenvalues (eV) -43.70504 -41.19938 -40.75221 -40.20443 -40.15328 -39.98184 -39.96258 -39.57830 -39.17130 -38.64512 -37.89659 -35.58472 -32.92997 -32.03733 -31.37604 -26.77130 -24.80434 -23.74917 -23.05525 -22.21204 -21.38698 -19.90416 -19.83212 -19.24062 -18.75651 -18.68185 -17.89330 -17.49313 -17.08776 -16.68500 -16.21869 -15.36303 -15.07840 -14.69660 -14.63223 -14.27031 -14.13574 -14.02247 -13.91297 -13.78670 -13.74890 -13.48564 -13.37591 -13.19295 -12.40753 -12.32233 -11.86962 -11.69988 -11.37205 -11.08484 -10.87062 -10.80817 -10.70000 -10.67725 -10.40689 -10.14098 -9.94755 -9.88415 -9.60883 -9.32515 -9.30696 -9.23873 -8.24377 -5.63454 -2.75192 -2.09090 -1.02315 -0.83724 -0.28952 -0.12191 0.32254 0.50594 0.95881 1.57616 1.85760 2.09949 2.17597 2.41994 2.58086 3.31509 3.32443 3.44172 3.56982 3.82278 3.91059 4.02004 4.03980 4.27148 4.30555 4.38207 4.55428 4.55946 4.59356 4.86003 4.93535 5.22064 5.31877 5.39050 5.65562 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.015054 B = 0.004527 C = 0.004194 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1859.579225 B = 6184.110756 C = 6674.537767 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.088 4.088 2 C -0.196 4.196 3 C -0.079 4.079 4 C 0.244 3.756 5 N -0.903 5.903 6 S 2.689 3.311 7 O -0.918 6.918 8 O -0.872 6.872 9 C -0.660 4.660 10 C -0.019 4.019 11 C -0.062 4.062 12 C -0.097 4.097 13 C 0.411 3.589 14 F -0.346 7.346 15 F -0.602 7.602 16 F -0.561 7.561 17 F -0.565 7.565 18 F -0.597 7.597 19 C -0.052 4.052 20 C 0.541 3.459 21 O -0.242 6.242 22 O -0.262 6.262 23 H 0.169 0.831 24 H 0.083 0.917 25 H 0.104 0.896 26 H 0.168 0.832 27 H 0.197 0.803 28 H 0.282 0.718 29 H 0.480 0.520 30 H 0.258 0.742 31 H 0.231 0.769 32 H 0.126 0.874 33 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.325 57.949 -6.875 58.598 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 -0.126 4.126 2 C -0.217 4.217 3 C -0.116 4.116 4 C 0.107 3.893 5 N -0.667 5.667 6 S 2.777 3.223 7 O -0.908 6.908 8 O -0.861 6.861 9 C -0.745 4.745 10 C -0.037 4.037 11 C -0.080 4.080 12 C -0.116 4.116 13 C 0.401 3.599 14 F -0.346 7.346 15 F -0.599 7.599 16 F -0.558 7.558 17 F -0.562 7.562 18 F -0.594 7.594 19 C -0.071 4.071 20 C 0.341 3.659 21 O -0.128 6.128 22 O -0.149 6.149 23 H 0.187 0.813 24 H 0.101 0.899 25 H 0.122 0.878 26 H 0.186 0.814 27 H 0.214 0.786 28 H 0.297 0.703 29 H 0.328 0.672 30 H 0.274 0.726 31 H 0.248 0.752 32 H 0.144 0.856 33 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges 6.580 58.644 -6.378 59.356 hybrid contribution -0.659 -4.068 -0.934 4.226 sum 5.921 54.576 -7.312 55.381 Atomic orbital electron populations 1.24893 0.95902 1.04938 0.86847 1.23001 0.96548 0.95654 1.06485 1.22768 0.95049 0.99940 0.93869 1.28802 0.77856 0.66858 1.15794 1.58817 1.43234 1.31473 1.33173 1.03202 0.72298 0.73536 0.73279 1.93806 1.57020 1.61447 1.78527 1.93792 1.78488 1.57360 1.56506 1.30701 1.24537 1.02657 1.16602 1.22136 0.88849 1.03543 0.89191 1.22069 0.99555 0.86137 1.00215 1.22435 0.99192 0.97268 0.92689 1.24878 0.95494 0.47126 0.92415 2.00000 1.76331 1.88486 1.69745 1.99884 1.94748 1.94753 1.70542 1.99871 1.98100 1.82035 1.75823 1.99876 1.76729 1.83234 1.96397 1.99882 1.73705 1.95505 1.90353 1.20936 0.94141 0.92232 0.99792 1.22728 0.83239 0.80814 0.79092 1.91491 1.62290 1.06465 1.52553 1.91485 1.23688 1.41705 1.58071 0.81345 0.89864 0.87782 0.81398 0.78594 0.70290 0.67223 0.72575 0.75215 0.85574 0.84571 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 418. 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 -0.09 0.20 14.32 67.78 0.97 1.17 16 2 C -0.20 1.17 9.25 25.64 0.24 1.41 16 3 C -0.08 1.73 5.24 29.85 0.16 1.88 16 4 C 0.24 -4.77 2.62 44.25 0.12 -4.65 16 5 N -0.90 9.31 4.83 -172.53 -0.83 8.48 16 6 S 2.69 15.48 5.65 -56.49 -0.32 15.16 16 7 O -0.92 -18.57 17.28 -128.00 -2.21 -20.78 16 8 O -0.87 -1.11 17.05 -128.00 -2.18 -3.30 16 9 C -0.66 -12.79 5.82 22.27 0.13 -12.66 16 10 C -0.02 -0.16 8.88 22.27 0.20 0.04 16 11 C -0.06 -1.23 10.05 22.27 0.22 -1.00 16 12 C -0.10 -4.79 8.62 22.27 0.19 -4.60 16 13 C 0.41 27.47 4.82 22.27 0.11 27.58 16 14 F -0.35 -40.86 16.66 44.97 0.75 -40.11 16 15 F -0.60 -65.17 15.31 44.97 0.69 -64.48 16 16 F -0.56 -56.37 15.31 44.97 0.69 -55.68 16 17 F -0.56 -58.19 15.32 44.97 0.69 -57.50 16 18 F -0.60 -64.15 15.31 44.97 0.69 -63.46 16 19 C -0.05 -2.44 8.10 22.27 0.18 -2.26 16 20 C 0.54 -9.31 7.23 71.24 0.52 -8.80 16 21 O -0.24 3.57 18.00 19.03 0.34 3.91 16 22 O -0.26 3.08 17.59 19.05 0.33 3.42 16 23 H 0.17 -2.20 7.84 -2.91 -0.02 -2.22 16 24 H 0.08 0.87 8.06 -2.91 -0.02 0.85 16 25 H 0.10 0.41 8.03 -2.91 -0.02 0.39 16 26 H 0.17 -4.52 8.14 -2.39 -0.02 -4.54 16 27 H 0.20 -6.08 7.79 -2.39 -0.02 -6.10 16 28 H 0.28 -7.92 7.21 -2.39 -0.02 -7.93 16 29 H 0.48 -7.62 8.84 -96.75 -0.85 -8.48 16 30 H 0.26 -3.04 7.62 -2.91 -0.02 -3.06 16 31 H 0.23 1.29 8.06 -2.91 -0.02 1.26 16 32 H 0.13 7.45 7.40 -2.91 -0.02 7.43 16 33 H 0.14 7.64 6.96 -2.91 -0.02 7.62 16 Total: -1.00 -291.62 329.21 0.59 -291.02 By element: Atomic # 1 Polarization: -13.71 SS G_CDS: -1.07 Total: -14.78 kcal Atomic # 6 Polarization: -4.92 SS G_CDS: 3.03 Total: -1.90 kcal Atomic # 7 Polarization: 9.31 SS G_CDS: -0.83 Total: 8.48 kcal Atomic # 8 Polarization: -13.03 SS G_CDS: -3.72 Total: -16.75 kcal Atomic # 9 Polarization: -284.74 SS G_CDS: 3.50 Total: -281.24 kcal Atomic # 16 Polarization: 15.48 SS G_CDS: -0.32 Total: 15.16 kcal Total: -291.62 0.59 -291.02 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. REAL300007708516.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 508.347 kcal (2) G-P(sol) polarization free energy of solvation -291.615 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 216.732 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.592 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -291.023 kcal (6) G-S(sol) free energy of system = (1) + (5) 217.324 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.59 seconds