Wall clock time and date at job start Mon Jan 13 2020 18:42:12 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV 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 18:42:12 Heat of formation + Delta-G solvation = 231.063545 kcal Electronic energy + Delta-G solvation = -31385.643431 eV Core-core repulsion = 25742.765775 eV Total energy + Delta-G solvation = -5642.877656 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 8.50 seconds Orbital eigenvalues (eV) -43.46320 -43.41841 -42.78899 -42.56016 -42.49832 -40.36471 -38.38161 -37.56466 -36.19167 -35.89775 -33.89233 -32.55543 -32.27772 -31.85072 -26.18808 -24.36915 -23.42347 -22.84047 -20.79430 -19.77705 -18.50664 -17.98705 -17.25367 -16.82500 -16.80654 -16.15122 -15.22343 -15.05142 -14.57378 -14.35661 -14.27165 -14.13557 -13.93206 -13.86333 -13.65985 -13.38896 -13.31597 -13.19548 -13.07788 -13.00658 -12.94146 -12.64345 -12.51480 -12.43073 -12.38293 -12.36617 -12.28180 -12.25871 -12.10241 -11.68682 -11.58453 -11.34568 -11.05751 -10.95943 -10.57949 -10.22489 -10.05969 -9.96715 -9.49529 -9.15847 -7.76886 -7.67318 -7.27201 -4.09460 -3.77090 -2.46512 -0.45779 -0.05581 0.02866 2.18501 2.69304 3.28906 3.35945 3.50105 3.91001 3.97893 4.05906 4.19469 4.40863 4.67458 4.83915 5.07412 5.08319 5.13305 5.23610 5.41811 5.43843 5.58834 5.83447 6.11406 6.19967 6.27084 6.36204 6.60983 6.74176 6.89423 6.93042 10.38577 10.79857 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 -0.691 6.691 2 C 0.517 3.483 3 O -0.694 6.694 4 C -0.201 4.201 5 H 0.095 0.905 6 C -0.161 4.161 7 C -0.150 4.150 8 H 0.102 0.898 9 C 0.150 3.850 10 N -1.106 6.106 11 S 2.698 3.302 12 O -0.946 6.946 13 O -0.930 6.930 14 C -0.635 4.635 15 C 0.005 3.995 16 C -0.078 4.078 17 C -0.060 4.060 18 C 0.340 3.660 19 F -0.009 7.009 20 F -0.187 7.187 21 F -0.117 7.117 22 F -0.224 7.224 23 F -0.230 7.230 24 C -0.013 4.013 25 H 0.098 0.902 26 H 0.083 0.917 27 H 0.087 0.913 28 H 0.089 0.911 29 H 0.420 0.580 30 H 0.185 0.815 31 H 0.187 0.813 32 H 0.186 0.814 33 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.385 3.753 -6.316 13.550 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 -0.606 6.606 2 C 0.352 3.648 3 O -0.611 6.611 4 C -0.222 4.222 5 H 0.113 0.887 6 C -0.198 4.198 7 C -0.170 4.170 8 H 0.120 0.880 9 C 0.026 3.974 10 N -0.870 5.870 11 S 2.780 3.220 12 O -0.936 6.936 13 O -0.919 6.919 14 C -0.715 4.715 15 C -0.013 4.013 16 C -0.096 4.096 17 C -0.077 4.077 18 C 0.332 3.668 19 F -0.009 7.009 20 F -0.186 7.186 21 F -0.117 7.117 22 F -0.220 7.220 23 F -0.227 7.227 24 C -0.032 4.032 25 H 0.117 0.883 26 H 0.101 0.899 27 H 0.105 0.895 28 H 0.107 0.893 29 H 0.256 0.744 30 H 0.202 0.798 31 H 0.204 0.796 32 H 0.203 0.797 33 H 0.206 0.794 Dipole moment (debyes) X Y Z Total from point charges 11.035 4.156 -7.213 13.822 hybrid contribution 1.899 -0.090 1.165 2.229 sum 12.933 4.065 -6.048 14.845 Atomic orbital electron populations 1.90646 1.17904 1.90228 1.61821 1.17489 0.85916 0.85100 0.76268 1.90551 1.73842 1.33771 1.62929 1.24334 0.90321 1.05275 1.02297 0.88671 1.22914 1.00905 1.02388 0.93610 1.22053 1.04693 0.97623 0.92596 0.88019 1.21135 0.85912 0.97631 0.92768 1.55552 1.42098 1.37092 1.52237 1.02274 0.73914 0.72692 0.73096 1.93639 1.50461 1.75995 1.73536 1.93673 1.45519 1.84645 1.68105 1.32090 0.95699 1.25514 1.18183 1.21771 1.01541 0.90467 0.87557 1.21731 0.90659 0.99448 0.97785 1.22148 0.88563 1.00594 0.96437 1.26724 0.39969 0.95114 1.04987 1.99967 1.34622 1.87217 1.79121 1.99916 1.48308 1.86972 1.83365 1.99955 1.93073 1.85812 1.32814 1.99926 1.95850 1.39322 1.86945 1.99925 1.94740 1.95985 1.32066 1.21353 0.94640 0.95827 0.91330 0.88319 0.89861 0.89489 0.89290 0.74396 0.79762 0.79592 0.79739 0.79382 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 181. 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 -0.69 -23.28 18.00 -20.23 -0.36 -23.64 16 2 C 0.52 15.21 7.38 36.00 0.27 15.47 16 3 O -0.69 -20.67 15.27 -20.23 -0.31 -20.98 16 4 C -0.20 -4.51 6.27 -91.77 -0.58 -5.09 16 5 H 0.10 2.06 8.14 -51.93 -0.42 1.63 16 6 C -0.16 -2.91 9.71 -26.69 -0.26 -3.17 16 7 C -0.15 -2.59 5.83 -90.58 -0.53 -3.12 16 8 H 0.10 1.45 8.14 -51.93 -0.42 1.03 16 9 C 0.15 2.43 4.95 -4.04 -0.02 2.41 16 10 N -1.11 -12.97 6.00 -10.61 -0.06 -13.03 16 11 S 2.70 31.14 5.74 -107.50 -0.62 30.52 16 12 O -0.95 -12.25 17.28 -57.17 -0.99 -13.24 16 13 O -0.93 -13.17 16.76 -57.17 -0.96 -14.12 16 14 C -0.63 -6.32 5.95 -39.58 -0.24 -6.56 16 15 C 0.01 0.04 9.52 -39.58 -0.38 -0.33 16 16 C -0.08 -0.51 10.05 -39.58 -0.40 -0.91 16 17 C -0.06 -0.49 8.62 -39.58 -0.34 -0.83 16 18 C 0.34 3.87 4.82 -39.58 -0.19 3.68 16 19 F -0.01 -0.16 16.66 2.25 0.04 -0.13 16 20 F -0.19 -2.93 15.32 2.25 0.03 -2.90 16 21 F -0.12 -1.85 15.30 2.25 0.03 -1.82 16 22 F -0.22 -3.60 15.31 2.25 0.03 -3.56 16 23 F -0.23 -3.82 15.32 2.25 0.03 -3.79 16 24 C -0.01 -0.14 8.10 -39.58 -0.32 -0.46 16 25 H 0.10 1.88 7.84 -51.93 -0.41 1.48 16 26 H 0.08 1.26 8.14 -51.93 -0.42 0.83 16 27 H 0.09 1.59 7.62 -51.93 -0.40 1.20 16 28 H 0.09 1.51 6.91 -51.93 -0.36 1.15 16 29 H 0.42 3.90 8.65 -34.47 -0.30 3.60 16 30 H 0.19 1.46 7.62 -52.49 -0.40 1.06 16 31 H 0.19 0.56 8.06 -52.49 -0.42 0.14 16 32 H 0.19 1.22 7.40 -52.49 -0.39 0.84 16 33 H 0.19 1.89 6.96 -52.49 -0.37 1.52 16 LS Contribution 323.62 15.07 4.88 4.88 Total: -1.00 -40.69 323.62 -5.53 -46.22 By element: Atomic # 1 Polarization: 18.78 SS G_CDS: -4.30 Total: 14.47 kcal Atomic # 6 Polarization: 4.09 SS G_CDS: -2.98 Total: 1.11 kcal Atomic # 7 Polarization: -12.97 SS G_CDS: -0.06 Total: -13.03 kcal Atomic # 8 Polarization: -69.37 SS G_CDS: -2.62 Total: -71.99 kcal Atomic # 9 Polarization: -12.37 SS G_CDS: 0.18 Total: -12.19 kcal Atomic # 16 Polarization: 31.14 SS G_CDS: -0.62 Total: 30.52 kcal Total LS contribution 4.88 Total: 4.88 kcal Total: -40.69 -5.53 -46.22 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 277.286 kcal (2) G-P(sol) polarization free energy of solvation -40.691 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 236.594 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.531 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.222 kcal (6) G-S(sol) free energy of system = (1) + (5) 231.064 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.50 seconds