Wall clock time and date at job start Thu Jan 16 2020 21:44:42 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 H 1.08999 * 109.47190 * 304.99540 * 4 3 2 6 6 N 1.46495 * 109.47019 * 65.00143 * 4 3 2 7 7 S 1.65599 * 119.99814 * 214.99639 * 6 4 3 8 8 O 1.42101 * 106.40249 * 178.54091 * 7 6 4 9 9 O 1.42100 * 106.40334 * 311.45865 * 7 6 4 10 10 C 1.76203 * 107.21913 * 65.00113 * 7 6 4 11 11 C 1.38227 * 119.99900 * 270.27552 * 10 7 6 12 12 C 1.38235 * 120.00458 * 179.97438 * 11 10 7 13 13 C 1.38236 * 119.99642 * 359.97438 * 12 11 10 14 Xx 1.80997 * 120.00344 * 179.97438 * 13 12 11 15 14 F 7.66523 * 69.89862 * 130.59730 * 2 1 3 16 15 F 1.60995 * 90.00141 * 134.99800 * 14 13 12 17 16 F 1.61007 * 89.99814 * 315.00045 * 14 13 12 18 17 F 1.61000 * 90.00219 * 225.00076 * 14 13 12 19 18 F 1.60999 * 89.99926 * 44.99752 * 14 13 12 20 19 C 1.38241 * 119.99928 * 359.95204 * 13 12 11 21 20 C 1.38233 * 120.00068 * 89.99510 * 10 7 6 22 21 C 1.50699 * 109.46749 * 184.99854 * 4 3 2 23 22 O 1.21928 * 120.00136 * 90.00333 * 22 4 3 24 23 O 1.21923 * 120.00155 * 269.99934 * 22 4 3 25 24 H 1.08005 * 119.99846 * 0.02562 * 1 2 3 26 25 H 1.07995 * 120.00080 * 179.72892 * 1 2 3 27 26 H 1.08000 * 119.99390 * 179.97438 * 2 1 3 28 27 H 1.08999 * 109.47261 * 245.00047 * 3 2 1 29 28 H 1.08997 * 109.47273 * 4.99972 * 3 2 1 30 29 H 0.97001 * 120.00648 * 35.00038 * 6 4 3 31 30 H 1.08010 * 120.00529 * 359.97438 * 11 10 7 32 31 H 1.07996 * 120.00467 * 179.97438 * 12 11 10 33 32 H 1.08002 * 120.00092 * 180.02562 * 20 13 12 34 33 H 1.08001 * 119.99991 * 0.21134 * 21 10 7 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 1 2.4883 1.1468 2.1061 6 7 4.0546 0.2968 1.0002 7 16 4.6584 -0.5099 2.3143 8 8 5.5881 -1.4590 1.8102 9 8 5.0028 0.4828 3.2711 10 6 3.3318 -1.4354 3.0130 11 6 2.5276 -0.8665 3.9826 12 6 1.4865 -1.5923 4.5305 13 6 1.2493 -2.8871 4.1082 14 9 -1.3244 -4.6842 5.4657 15 9 -0.5432 -4.3320 3.3551 16 9 0.3164 -3.3436 6.2967 17 9 0.8551 -5.1156 4.9722 18 9 -1.0819 -2.5601 4.6796 19 6 2.0527 -3.4555 3.1374 20 6 3.0917 -2.7285 2.5873 21 6 3.6991 2.6838 1.2541 22 8 3.1934 3.5773 1.9119 23 8 4.7420 2.8834 0.6550 24 1 -0.5400 0.9354 -0.0004 25 1 -0.5400 -0.9352 -0.0044 26 1 1.8499 -0.9354 0.0004 27 1 2.6213 1.4026 -0.9314 28 1 1.3586 2.1316 0.0896 29 1 4.3761 0.0832 0.1102 30 1 2.7125 0.1453 4.3124 31 1 0.8584 -1.1479 5.2883 32 1 1.8671 -4.4670 2.8071 33 1 3.7194 -3.1726 1.8289 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 REAL300017790956.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 21:44:42 Heat of formation + Delta-G solvation = 214.343211 kcal Electronic energy + Delta-G solvation = -31897.806988 eV Core-core repulsion = 26254.204284 eV Total energy + Delta-G solvation = -5643.602704 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 23.54 seconds Orbital eigenvalues (eV) -43.69268 -41.63158 -40.74821 -40.18057 -40.11723 -40.07903 -39.95020 -39.53247 -39.11219 -38.63466 -37.79697 -35.53977 -32.63799 -32.39073 -31.36450 -26.76941 -24.24185 -24.16638 -23.05279 -22.16161 -21.35821 -20.01820 -19.86809 -19.33705 -18.79247 -18.72885 -17.83901 -17.06375 -16.64954 -16.36194 -16.19356 -15.79361 -15.04279 -14.96510 -14.66735 -14.61223 -14.18194 -13.92937 -13.85819 -13.78387 -13.45665 -13.38196 -13.17403 -12.93477 -12.72433 -12.31212 -12.12992 -12.07190 -11.42798 -11.02940 -10.99684 -10.69003 -10.63781 -10.60853 -10.50252 -10.30883 -10.10098 -9.96729 -9.82081 -9.63141 -9.26834 -8.65924 -8.53267 -5.62956 -2.80496 -2.01441 -1.04811 -0.74028 -0.27794 -0.21503 0.33149 0.55380 0.99864 1.67320 1.85406 2.12054 2.18383 2.45697 2.61602 3.27843 3.34471 3.36681 3.54689 3.76636 3.94508 4.04524 4.26050 4.29863 4.30899 4.45580 4.55961 4.58063 4.60360 4.60481 4.96130 5.25630 5.28877 5.46772 5.59170 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.014877 B = 0.004169 C = 0.003825 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1881.624846 B = 6714.391605 C = 7318.372195 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.106 4.106 2 C -0.182 4.182 3 C -0.083 4.083 4 C 0.241 3.759 5 H 0.261 0.739 6 N -0.887 5.887 7 S 2.703 3.297 8 O -0.885 6.885 9 O -0.897 6.897 10 C -0.718 4.718 11 C 0.038 3.962 12 C -0.174 4.174 13 C 0.479 3.521 14 F -0.279 7.279 15 F -0.585 7.585 16 F -0.593 7.593 17 F -0.611 7.611 18 F -0.565 7.565 19 C -0.182 4.182 20 C 0.053 3.947 21 C 0.540 3.460 22 O -0.258 6.258 23 O -0.258 6.258 24 H 0.143 0.857 25 H 0.092 0.908 26 H 0.146 0.854 27 H 0.183 0.817 28 H 0.174 0.826 29 H 0.485 0.515 30 H 0.236 0.764 31 H 0.133 0.867 32 H 0.127 0.873 33 H 0.226 0.774 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 28.584 39.874 -34.924 60.222 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 -0.144 4.144 2 C -0.202 4.202 3 C -0.120 4.120 4 C 0.102 3.898 5 H 0.276 0.724 6 N -0.652 5.652 7 S 2.789 3.211 8 O -0.875 6.875 9 O -0.887 6.887 10 C -0.801 4.801 11 C 0.020 3.980 12 C -0.193 4.193 13 C 0.468 3.532 14 F -0.279 7.279 15 F -0.580 7.580 16 F -0.590 7.590 17 F -0.609 7.609 18 F -0.563 7.563 19 C -0.201 4.201 20 C 0.034 3.966 21 C 0.341 3.659 22 O -0.144 6.144 23 O -0.146 6.146 24 H 0.161 0.839 25 H 0.110 0.890 26 H 0.164 0.836 27 H 0.201 0.799 28 H 0.192 0.808 29 H 0.335 0.665 30 H 0.253 0.747 31 H 0.151 0.849 32 H 0.145 0.855 33 H 0.242 0.758 Dipole moment (debyes) X Y Z Total from point charges 29.800 40.575 -34.418 60.984 hybrid contribution -2.557 -2.384 1.337 3.743 sum 27.243 38.191 -33.082 57.404 Atomic orbital electron populations 1.24919 0.97069 1.04681 0.87728 1.23149 0.95628 0.96319 1.05137 1.22813 0.95088 1.00282 0.93859 1.28535 0.78647 0.67442 1.15129 0.72425 1.58767 1.42456 1.30492 1.33526 1.02939 0.71711 0.73614 0.72788 1.93788 1.54783 1.60657 1.78260 1.93797 1.78929 1.58557 1.57378 1.30895 1.24051 1.09326 1.15843 1.21393 0.85541 1.01189 0.89868 1.21790 1.01958 0.91059 1.04480 1.25807 0.63652 0.80275 0.83484 1.99919 1.55001 1.73084 1.99874 1.99883 1.90626 1.90461 1.77019 1.99877 1.87302 1.86142 1.85713 1.99900 1.73644 1.92433 1.94883 1.99888 1.93750 1.64271 1.98371 1.21899 0.96386 1.04328 0.97455 1.21305 0.89182 0.90437 0.95641 1.22619 0.83191 0.80980 0.79063 1.91518 1.62562 1.07684 1.52640 1.91457 1.23205 1.41908 1.58003 0.83879 0.88952 0.83647 0.79915 0.80841 0.66497 0.74748 0.84879 0.85479 0.75755 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 503. 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 -0.11 0.30 14.32 67.78 0.97 1.27 16 2 C -0.18 2.26 9.25 25.64 0.24 2.50 16 3 C -0.08 2.05 5.24 29.85 0.16 2.21 16 4 C 0.24 -5.15 2.62 44.25 0.12 -5.04 16 5 H 0.26 -6.42 7.21 -2.39 -0.02 -6.43 16 6 N -0.89 17.51 4.83 -172.53 -0.83 16.67 16 7 S 2.70 -12.47 5.65 -56.49 -0.32 -12.79 16 8 O -0.89 -0.64 17.28 -128.00 -2.21 -2.85 16 9 O -0.90 1.02 17.05 -128.00 -2.18 -1.16 16 10 C -0.72 -8.14 5.82 22.27 0.13 -8.01 16 11 C 0.04 0.73 8.88 22.27 0.20 0.93 16 12 C -0.17 -8.35 8.62 22.27 0.19 -8.16 16 13 C 0.48 32.25 4.82 22.27 0.11 32.36 16 14 F -0.28 -32.26 16.66 44.97 0.75 -31.51 16 15 F -0.58 -60.16 15.31 44.97 0.69 -59.47 16 16 F -0.59 -62.98 15.31 44.97 0.69 -62.29 16 17 F -0.61 -65.72 15.31 44.97 0.69 -65.03 16 18 F -0.57 -57.24 15.31 44.97 0.69 -56.55 16 19 C -0.18 -9.11 8.62 22.27 0.19 -8.92 16 20 C 0.05 1.15 9.52 22.27 0.21 1.36 16 21 C 0.54 -9.17 7.23 71.24 0.52 -8.66 16 22 O -0.26 2.84 18.00 19.03 0.34 3.19 16 23 O -0.26 3.60 17.59 19.05 0.33 3.93 16 24 H 0.14 -1.21 7.84 -2.91 -0.02 -1.23 16 25 H 0.09 0.74 8.06 -2.91 -0.02 0.71 16 26 H 0.15 -1.87 8.03 -2.91 -0.02 -1.89 16 27 H 0.18 -6.04 8.14 -2.39 -0.02 -6.06 16 28 H 0.17 -5.03 7.79 -2.39 -0.02 -5.05 16 29 H 0.49 -14.25 8.84 -96.75 -0.85 -15.10 16 30 H 0.24 0.61 7.62 -2.91 -0.02 0.59 16 31 H 0.13 7.52 7.40 -2.91 -0.02 7.50 16 32 H 0.13 7.62 7.40 -2.91 -0.02 7.60 16 33 H 0.23 1.83 7.62 -2.91 -0.02 1.81 16 Total: -1.00 -284.15 329.21 0.59 -283.56 By element: Atomic # 1 Polarization: -16.48 SS G_CDS: -1.07 Total: -17.55 kcal Atomic # 6 Polarization: -1.18 SS G_CDS: 3.03 Total: 1.85 kcal Atomic # 7 Polarization: 17.51 SS G_CDS: -0.83 Total: 16.67 kcal Atomic # 8 Polarization: 6.82 SS G_CDS: -3.72 Total: 3.10 kcal Atomic # 9 Polarization: -278.35 SS G_CDS: 3.50 Total: -274.84 kcal Atomic # 16 Polarization: -12.47 SS G_CDS: -0.32 Total: -12.79 kcal Total: -284.15 0.59 -283.56 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. REAL300017790956.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 497.902 kcal (2) G-P(sol) polarization free energy of solvation -284.151 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 213.751 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) -283.559 kcal (6) G-S(sol) free energy of system = (1) + (5) 214.343 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.54 seconds