Wall clock time and date at job start Thu Jan 16 2020 21:43:00 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 C 2 2 O 1.42905 * 1 3 3 C 1.42897 * 113.99742 * 2 1 4 4 H 1.08998 * 109.47310 * 30.00183 * 3 2 1 5 5 C 1.53007 * 109.47018 * 149.99689 * 3 2 1 6 6 N 1.46499 * 109.47053 * 299.99858 * 5 3 2 7 7 S 1.65598 * 119.99670 * 164.99591 * 6 5 3 8 8 O 1.42100 * 106.40259 * 178.54060 * 7 6 5 9 9 O 1.42100 * 106.40657 * 311.46411 * 7 6 5 10 10 C 1.76206 * 107.21648 * 65.00394 * 7 6 5 11 11 C 1.38237 * 119.99633 * 270.27077 * 10 7 6 12 12 C 1.38240 * 119.99633 * 180.02562 * 11 10 7 13 13 C 1.38234 * 120.00299 * 359.97438 * 12 11 10 14 Xx 1.80994 * 120.00265 * 179.97438 * 13 12 11 15 14 F 9.79253 * 155.46327 * 261.90296 * 3 1 2 16 15 F 1.61001 * 90.00126 * 135.00212 * 14 13 12 17 16 F 1.60995 * 90.00140 * 315.00109 * 14 13 12 18 17 F 1.60996 * 90.00365 * 224.99996 * 14 13 12 19 18 F 1.61003 * 90.00008 * 45.00239 * 14 13 12 20 19 C 1.38236 * 119.99657 * 359.95836 * 13 12 11 21 20 C 1.38233 * 120.00098 * 89.99803 * 10 7 6 22 21 C 1.50701 * 109.47253 * 269.99579 * 3 2 1 23 22 O 1.21921 * 119.99744 * 0.02562 * 22 3 2 24 23 O 1.21923 * 120.00298 * 180.02562 * 22 3 2 25 24 H 1.09001 * 109.47103 * 60.00503 * 1 2 3 26 25 H 1.09004 * 109.47054 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47187 * 300.00063 * 1 2 3 28 27 H 1.08998 * 109.46678 * 60.00106 * 5 3 2 29 28 H 1.08996 * 109.46823 * 179.97438 * 5 3 2 30 29 H 0.96997 * 120.00119 * 344.99917 * 6 5 3 31 30 H 1.08000 * 120.00501 * 359.97438 * 11 10 7 32 31 H 1.07995 * 120.00028 * 179.97438 * 12 11 10 33 32 H 1.08000 * 119.99813 * 180.02562 * 20 13 12 34 33 H 1.07998 * 119.99846 * 0.20292 * 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 8 1.4291 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 1 1.3450 1.9993 0.5138 5 6 3.3589 1.2633 0.7214 6 7 3.1602 0.8172 2.1026 7 16 4.4558 0.3213 3.0069 8 8 3.9455 -0.0098 4.2911 9 8 5.1819 -0.5949 2.1992 10 6 5.5008 1.7219 3.2328 11 6 6.4993 1.9942 2.3164 12 6 7.3195 3.0928 2.4940 13 6 7.1409 3.9192 3.5875 14 9 9.1693 6.6376 4.0261 15 9 6.9301 6.2600 4.1744 16 9 9.5003 4.4543 3.4663 17 9 8.3803 4.9818 5.3772 18 9 8.0501 5.7326 2.2634 19 6 6.1415 3.6476 4.5032 20 6 5.3185 2.5516 4.3234 21 6 2.2146 1.7644 -1.4208 22 8 1.8920 1.0407 -2.3475 23 8 2.7026 2.8592 -1.6436 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 4.0241 0.5694 0.2075 28 1 3.8024 2.2590 0.7209 29 1 2.2698 0.8123 2.4873 30 1 6.6391 1.3483 1.4622 31 1 8.0998 3.3053 1.7783 32 1 6.0017 4.2936 5.3573 33 1 4.5377 2.3394 5.0387 RHF calculation, no. of doubly occupied orbitals= 64 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300017787266.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 21:43:00 Heat of formation + Delta-G solvation = 166.073660 kcal Electronic energy + Delta-G solvation = -31897.458844 eV Core-core repulsion = 26061.306964 eV Total energy + Delta-G solvation = -5836.151881 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 20.62 seconds Orbital eigenvalues (eV) -43.54323 -43.50254 -42.87880 -42.70090 -42.51509 -40.46392 -38.35798 -37.58560 -36.19757 -36.06939 -34.88514 -32.48002 -32.37397 -32.15270 -28.92642 -25.65971 -24.11516 -23.79652 -22.94795 -20.16730 -18.98031 -18.28388 -17.49690 -16.89219 -16.18865 -16.07416 -15.93124 -15.57264 -15.05373 -14.90511 -14.81024 -14.62263 -14.32621 -13.94232 -13.86858 -13.62121 -13.42652 -13.33275 -13.30772 -13.03431 -13.02142 -12.89294 -12.78238 -12.77247 -12.64496 -12.50105 -12.42870 -12.36106 -12.29862 -12.15231 -12.13653 -11.74400 -11.44827 -11.12682 -11.05523 -10.62799 -10.39361 -10.35840 -10.04572 -9.63378 -9.56978 -7.84934 -7.72044 -7.07238 -4.18321 -3.83897 -2.58494 -0.63985 -0.05468 -0.01522 2.04864 2.70458 3.21993 3.32719 3.40410 3.56129 3.95128 4.31173 4.37186 4.43473 4.47217 4.75370 4.77849 5.02411 5.05620 5.20252 5.30789 5.62151 5.74636 5.88794 5.93055 6.04744 6.23616 6.38889 6.46507 6.85646 7.83317 10.29542 10.68781 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.014132 B = 0.003408 C = 0.003004 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1980.906729 B = 8213.163911 C = 9318.627689 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.040 3.960 2 O -0.369 6.369 3 C 0.017 3.983 4 H 0.061 0.939 5 C 0.131 3.869 6 N -1.099 6.099 7 S 2.697 3.303 8 O -0.949 6.949 9 O -0.934 6.934 10 C -0.674 4.674 11 C 0.036 3.964 12 C -0.128 4.128 13 C 0.410 3.590 14 F -0.008 7.008 15 F -0.120 7.120 16 F -0.182 7.182 17 F -0.245 7.245 18 F -0.209 7.209 19 C -0.131 4.131 20 C 0.034 3.966 21 C 0.480 3.520 22 O -0.670 6.670 23 O -0.693 6.693 24 H 0.044 0.956 25 H 0.076 0.924 26 H 0.026 0.974 27 H 0.089 0.911 28 H 0.086 0.914 29 H 0.422 0.578 30 H 0.194 0.806 31 H 0.190 0.810 32 H 0.186 0.814 33 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.726 -0.498 16.450 17.123 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 -0.057 4.057 2 O -0.287 6.287 3 C -0.045 4.045 4 H 0.079 0.921 5 C 0.006 3.994 6 N -0.862 5.862 7 S 2.780 3.220 8 O -0.939 6.939 9 O -0.924 6.924 10 C -0.755 4.755 11 C 0.018 3.982 12 C -0.146 4.146 13 C 0.402 3.598 14 F -0.007 7.007 15 F -0.119 7.119 16 F -0.180 7.180 17 F -0.242 7.242 18 F -0.206 7.206 19 C -0.149 4.149 20 C 0.015 3.985 21 C 0.313 3.687 22 O -0.584 6.584 23 O -0.610 6.610 24 H 0.063 0.937 25 H 0.095 0.905 26 H 0.045 0.955 27 H 0.107 0.893 28 H 0.104 0.896 29 H 0.257 0.743 30 H 0.210 0.790 31 H 0.207 0.793 32 H 0.203 0.797 33 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges 5.269 -1.344 16.282 17.166 hybrid contribution 0.388 2.134 0.646 2.263 sum 5.658 0.790 16.928 17.866 Atomic orbital electron populations 1.22615 0.82209 1.01598 0.99296 1.87800 1.18690 1.27053 1.95164 1.23806 0.92840 0.84937 1.02916 0.92108 1.21447 0.99428 1.00390 0.78180 1.55383 1.22648 1.84498 1.23681 1.02281 0.73190 0.73162 0.73357 1.93617 1.78837 1.81585 1.39861 1.93655 1.72760 1.56912 1.69043 1.32115 1.15714 1.24358 1.03309 1.21370 0.88073 0.91189 0.97609 1.21999 1.03421 0.91390 0.97768 1.27124 0.75647 0.61395 0.95591 1.99967 1.99724 1.05000 1.96055 1.99955 1.99367 1.93834 1.18714 1.99916 1.96671 1.24834 1.96614 1.99925 1.79334 1.75810 1.69108 1.99929 1.82727 1.95074 1.42824 1.21970 0.92153 0.99038 1.01747 1.21223 0.95201 0.86888 0.95163 1.18522 0.79049 0.84843 0.86313 1.90674 1.60766 1.61489 1.45466 1.90688 1.55876 1.27701 1.86753 0.93727 0.90522 0.95526 0.89293 0.89623 0.74259 0.78959 0.79311 0.79651 0.79205 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 214. 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 0.04 0.69 10.78 101.05 1.09 1.78 16 2 O -0.37 -7.81 9.75 -55.08 -0.54 -8.34 16 3 C 0.02 0.37 2.69 -27.88 -0.07 0.30 16 4 H 0.06 1.17 7.79 -51.93 -0.40 0.77 16 5 C 0.13 2.17 5.83 -4.04 -0.02 2.15 16 6 N -1.10 -13.07 5.86 -10.61 -0.06 -13.13 16 7 S 2.70 27.96 5.74 -107.50 -0.62 27.34 16 8 O -0.95 -10.75 17.28 -57.17 -0.99 -11.74 16 9 O -0.93 -12.58 16.76 -57.17 -0.96 -13.54 16 10 C -0.67 -5.31 5.95 -39.58 -0.24 -5.54 16 11 C 0.04 0.28 9.52 -39.58 -0.38 -0.10 16 12 C -0.13 -1.08 8.62 -39.58 -0.34 -1.42 16 13 C 0.41 4.15 4.82 -39.58 -0.19 3.96 16 14 F -0.01 -0.13 16.66 2.25 0.04 -0.09 16 15 F -0.12 -1.73 15.31 2.25 0.03 -1.69 16 16 F -0.18 -2.79 15.32 2.25 0.03 -2.75 16 17 F -0.24 -3.69 15.32 2.25 0.03 -3.66 16 18 F -0.21 -3.32 15.31 2.25 0.03 -3.29 16 19 C -0.13 -0.95 8.62 -39.58 -0.34 -1.29 16 20 C 0.03 0.20 9.52 -39.58 -0.38 -0.17 16 21 C 0.48 14.21 7.42 36.01 0.27 14.47 16 22 O -0.67 -22.39 17.37 -26.63 -0.46 -22.85 16 23 O -0.69 -22.25 17.83 -20.23 -0.36 -22.61 16 24 H 0.04 0.87 8.14 -51.93 -0.42 0.45 16 25 H 0.08 1.13 8.14 -51.93 -0.42 0.70 16 26 H 0.03 0.37 8.08 -51.93 -0.42 -0.05 16 27 H 0.09 1.54 7.75 -51.93 -0.40 1.14 16 28 H 0.09 1.30 8.08 -51.93 -0.42 0.88 16 29 H 0.42 4.32 8.65 -34.47 -0.30 4.02 16 30 H 0.19 1.16 7.62 -52.49 -0.40 0.76 16 31 H 0.19 1.41 7.40 -52.49 -0.39 1.03 16 32 H 0.19 1.05 7.40 -52.49 -0.39 0.66 16 33 H 0.19 0.59 7.62 -52.49 -0.40 0.19 16 LS Contribution 328.95 15.07 4.96 4.96 Total: -1.00 -42.91 328.95 -3.82 -46.73 By element: Atomic # 1 Polarization: 14.91 SS G_CDS: -4.37 Total: 10.54 kcal Atomic # 6 Polarization: 14.73 SS G_CDS: -0.60 Total: 14.13 kcal Atomic # 7 Polarization: -13.07 SS G_CDS: -0.06 Total: -13.13 kcal Atomic # 8 Polarization: -75.78 SS G_CDS: -3.31 Total: -79.08 kcal Atomic # 9 Polarization: -11.66 SS G_CDS: 0.18 Total: -11.48 kcal Atomic # 16 Polarization: 27.96 SS G_CDS: -0.62 Total: 27.34 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -42.91 -3.82 -46.73 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. REAL300017787266.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 212.806 kcal (2) G-P(sol) polarization free energy of solvation -42.908 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 169.898 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.824 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.732 kcal (6) G-S(sol) free energy of system = (1) + (5) 166.074 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.62 seconds