Wall clock time and date at job start Mon Jan 13 2020 18:42:01 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 H 1.09007 * 115.54696 * 354.41195 * 4 2 1 6 6 C 1.53004 * 117.50240 * 208.74687 * 4 2 1 7 7 C 1.52996 * 117.50624 * 140.08664 * 4 2 1 8 8 H 1.08995 * 117.51053 * 214.98314 * 7 4 2 9 9 C 1.53006 * 117.51678 * 0.02780 * 7 4 2 10 10 N 1.46501 * 109.46771 * 185.00531 * 9 7 4 11 11 S 1.65605 * 119.99974 * 165.00154 * 10 9 7 12 12 O 1.42101 * 106.40162 * 178.53982 * 11 10 9 13 13 O 1.42105 * 106.40043 * 311.45704 * 11 10 9 14 14 C 1.76190 * 107.21937 * 64.99515 * 11 10 9 15 15 C 1.38209 * 120.00414 * 270.27797 * 14 11 10 16 16 C 1.38258 * 120.00427 * 180.02562 * 15 14 11 17 17 C 1.38216 * 119.99913 * 359.97092 * 16 15 14 18 18 C 1.38259 * 119.99834 * 359.97438 * 17 16 15 19 Xx 1.81002 * 119.99612 * 179.97438 * 18 17 16 20 19 F 9.43069 * 165.57906 * 35.50968 * 3 1 2 21 20 F 1.61001 * 90.00024 * 314.99868 * 19 18 17 22 21 F 1.61006 * 89.99503 * 135.00224 * 19 18 17 23 22 F 1.60992 * 90.00052 * 45.00117 * 19 18 17 24 23 F 1.61005 * 89.99818 * 224.99935 * 19 18 17 25 24 C 1.38211 * 120.00141 * 359.81158 * 18 17 16 26 25 H 1.09000 * 117.49257 * 0.02562 * 6 4 2 27 26 H 1.08996 * 117.50350 * 145.01276 * 6 4 2 28 27 H 1.09001 * 109.47383 * 305.00078 * 9 7 4 29 28 H 1.08997 * 109.47289 * 65.00337 * 9 7 4 30 29 H 0.96998 * 120.00347 * 344.99411 * 10 9 7 31 30 H 1.08001 * 119.99746 * 359.97270 * 15 14 11 32 31 H 1.07998 * 120.00331 * 179.97438 * 16 15 14 33 32 H 1.07994 * 120.00037 * 179.97438 * 17 16 15 34 33 H 1.07998 * 120.00220 * 180.02562 * 25 18 17 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 1 1.3603 -2.2011 0.1061 6 6 3.3565 -1.3187 0.6589 7 6 3.2275 -1.4005 -0.8641 8 1 3.4408 -2.3593 -1.3365 9 6 3.6220 -0.1636 -1.6739 10 7 4.7685 -0.4842 -2.5277 11 16 5.1810 0.5256 -3.7737 12 8 6.3373 -0.0361 -4.3794 13 8 3.9817 0.7927 -4.4876 14 6 5.6863 2.0551 -3.0600 15 6 4.7556 3.0498 -2.8266 16 6 5.1522 4.2503 -2.2670 17 6 6.4795 4.4555 -1.9405 18 6 7.4104 3.4600 -2.1729 19 9 10.6945 3.9674 -1.3642 20 9 9.0851 5.1942 -2.4103 21 9 9.2121 2.2638 -1.0816 22 9 8.7043 4.3521 -0.3295 23 9 9.5930 3.1060 -3.1624 24 6 7.0132 2.2583 -2.7282 25 1 3.7216 -0.3839 1.0843 26 1 3.6545 -2.2239 1.1880 27 1 2.7820 0.1471 -2.2951 28 1 3.8900 0.6453 -0.9943 29 1 5.2861 -1.2879 -2.3632 30 1 3.7185 2.8897 -3.0821 31 1 4.4250 5.0277 -2.0850 32 1 6.7894 5.3933 -1.5038 33 1 7.7402 1.4806 -2.9094 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008000312.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 18:42:01 Heat of formation + Delta-G solvation = 195.595460 kcal Electronic energy + Delta-G solvation = -31387.181442 eV Core-core repulsion = 25742.765775 eV Total energy + Delta-G solvation = -5644.415668 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 10.22 seconds Orbital eigenvalues (eV) -44.67941 -44.48079 -43.93724 -43.83959 -43.61324 -41.17943 -40.23840 -38.62636 -37.71459 -37.23793 -35.23469 -34.62755 -33.34647 -32.65647 -27.48457 -25.17818 -24.66335 -24.19864 -22.15038 -20.79837 -19.63766 -19.33611 -18.56146 -17.92333 -17.68588 -17.33586 -16.37299 -16.01210 -15.82381 -15.60526 -15.51234 -15.38944 -15.29307 -15.14867 -15.09296 -14.94588 -14.49499 -14.44172 -14.34090 -14.16841 -14.08418 -14.04989 -13.70903 -13.66684 -13.52860 -13.47391 -13.44390 -13.30767 -13.23008 -13.15866 -12.60125 -12.53061 -12.27561 -12.19006 -11.46049 -11.34059 -11.17740 -11.06792 -11.02241 -10.53443 -10.13653 -10.11761 -9.47937 -5.34129 -4.93469 -3.33090 -1.26852 -0.94166 -0.85942 1.39117 1.72283 2.36728 2.48138 2.54808 2.66591 3.08038 3.18385 3.31852 3.49075 3.56184 3.73979 3.95459 4.00070 4.06812 4.09861 4.37978 4.39256 4.45673 4.52277 4.70323 4.79560 4.81803 4.89543 4.96087 5.25070 5.41114 6.01163 8.11399 8.47278 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.013658 B = 0.003806 C = 0.003563 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2049.584253 B = 7355.178840 C = 7856.965958 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.749 6.749 2 C 0.496 3.504 3 O -0.709 6.709 4 C -0.240 4.240 5 H 0.100 0.900 6 C -0.137 4.137 7 C -0.124 4.124 8 H 0.143 0.857 9 C 0.153 3.847 10 N -1.095 6.095 11 S 2.718 3.282 12 O -0.958 6.958 13 O -0.955 6.955 14 C -0.631 4.631 15 C -0.001 4.001 16 C -0.047 4.047 17 C -0.052 4.052 18 C 0.333 3.667 19 F -0.058 7.058 20 F -0.201 7.201 21 F -0.118 7.118 22 F -0.215 7.215 23 F -0.258 7.258 24 C -0.021 4.021 25 H 0.087 0.913 26 H 0.124 0.876 27 H 0.064 0.936 28 H 0.082 0.918 29 H 0.434 0.566 30 H 0.196 0.804 31 H 0.235 0.765 32 H 0.208 0.792 33 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.202 3.421 -6.213 13.259 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 -0.668 6.668 2 C 0.335 3.665 3 O -0.626 6.626 4 C -0.262 4.262 5 H 0.119 0.881 6 C -0.174 4.174 7 C -0.144 4.144 8 H 0.161 0.839 9 C 0.028 3.972 10 N -0.859 5.859 11 S 2.803 3.197 12 O -0.948 6.948 13 O -0.945 6.945 14 C -0.714 4.714 15 C -0.020 4.020 16 C -0.065 4.065 17 C -0.069 4.069 18 C 0.327 3.673 19 F -0.057 7.057 20 F -0.200 7.200 21 F -0.117 7.117 22 F -0.213 7.213 23 F -0.256 7.256 24 C -0.039 4.039 25 H 0.106 0.894 26 H 0.142 0.858 27 H 0.082 0.918 28 H 0.100 0.900 29 H 0.273 0.727 30 H 0.213 0.787 31 H 0.252 0.748 32 H 0.225 0.775 33 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges 10.857 3.775 -7.126 13.524 hybrid contribution 1.645 0.054 1.138 2.001 sum 12.502 3.829 -5.988 14.381 Atomic orbital electron populations 1.90594 1.20807 1.91503 1.63916 1.18349 0.85562 0.87573 0.74987 1.90490 1.73745 1.35626 1.62722 1.23621 0.92201 1.01258 1.09094 0.88133 1.23046 0.96022 1.03783 0.94512 1.22331 0.99387 0.99812 0.92834 0.83918 1.20839 0.86509 0.97265 0.92633 1.55241 1.41135 1.38165 1.51380 1.01451 0.73014 0.72624 0.72604 1.93630 1.50693 1.76631 1.73875 1.93648 1.46714 1.85115 1.69030 1.31757 0.95202 1.25360 1.19032 1.22148 1.01824 0.90862 0.87131 1.22301 0.89601 0.99457 0.95099 1.22630 0.87887 1.00645 0.95727 1.27237 0.35394 0.96914 1.07782 1.99965 1.37820 1.90431 1.77529 1.99913 1.55091 1.83045 1.81939 1.99950 1.92578 1.82607 1.36542 1.99930 1.93419 1.34933 1.93023 1.99926 1.96513 1.94771 1.34349 1.21350 0.94805 0.96197 0.91572 0.89446 0.85766 0.91761 0.89952 0.72711 0.78679 0.74829 0.77537 0.79111 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 252. 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 -0.75 -51.42 18.00 19.05 0.34 -51.08 16 2 C 0.50 29.18 7.38 71.23 0.53 29.71 16 3 O -0.71 -41.89 15.27 19.04 0.29 -41.60 16 4 C -0.24 -10.36 6.27 -11.54 -0.07 -10.43 16 5 H 0.10 4.18 8.14 -2.38 -0.02 4.16 16 6 C -0.14 -4.42 9.71 30.62 0.30 -4.12 16 7 C -0.12 -3.85 5.83 -10.77 -0.06 -3.91 16 8 H 0.14 3.30 8.14 -2.39 -0.02 3.28 16 9 C 0.15 4.59 4.95 86.38 0.43 5.02 16 10 N -1.09 -22.59 6.00 -187.48 -1.12 -23.72 16 11 S 2.72 57.44 5.74 -56.49 -0.32 57.12 16 12 O -0.96 -23.14 17.28 -128.00 -2.21 -25.35 16 13 O -0.96 -25.54 16.76 -128.00 -2.15 -27.69 16 14 C -0.63 -11.11 5.95 22.27 0.13 -10.98 16 15 C 0.00 -0.02 9.52 22.27 0.21 0.19 16 16 C -0.05 -0.40 10.05 22.27 0.22 -0.18 16 17 C -0.05 -0.67 8.62 22.27 0.19 -0.48 16 18 C 0.33 6.98 4.82 22.27 0.11 7.09 16 19 F -0.06 -2.09 16.66 44.97 0.75 -1.34 16 20 F -0.20 -6.29 15.32 44.97 0.69 -5.60 16 21 F -0.12 -3.70 15.30 44.97 0.69 -3.01 16 22 F -0.21 -6.70 15.31 44.97 0.69 -6.01 16 23 F -0.26 -8.79 15.32 44.97 0.69 -8.10 16 24 C -0.02 -0.40 8.10 22.27 0.18 -0.22 16 25 H 0.09 3.06 7.84 -2.39 -0.02 3.04 16 26 H 0.12 3.06 8.14 -2.39 -0.02 3.04 16 27 H 0.06 2.26 7.62 -2.39 -0.02 2.24 16 28 H 0.08 2.60 6.91 -2.39 -0.02 2.58 16 29 H 0.43 6.50 8.65 -96.75 -0.84 5.66 16 30 H 0.20 2.47 7.62 -2.91 -0.02 2.45 16 31 H 0.24 -0.09 8.06 -2.91 -0.02 -0.11 16 32 H 0.21 1.93 7.40 -2.91 -0.02 1.91 16 33 H 0.19 3.67 6.96 -2.91 -0.02 3.65 16 Total: -1.00 -92.23 323.62 -0.54 -92.77 By element: Atomic # 1 Polarization: 32.95 SS G_CDS: -1.04 Total: 31.91 kcal Atomic # 6 Polarization: 9.53 SS G_CDS: 2.16 Total: 11.69 kcal Atomic # 7 Polarization: -22.59 SS G_CDS: -1.12 Total: -23.72 kcal Atomic # 8 Polarization: -142.00 SS G_CDS: -3.72 Total: -145.72 kcal Atomic # 9 Polarization: -27.56 SS G_CDS: 3.50 Total: -24.06 kcal Atomic # 16 Polarization: 57.44 SS G_CDS: -0.32 Total: 57.12 kcal Total: -92.23 -0.54 -92.77 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. REAL300008000312.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 288.368 kcal (2) G-P(sol) polarization free energy of solvation -92.231 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.137 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.542 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.772 kcal (6) G-S(sol) free energy of system = (1) + (5) 195.595 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.22 seconds