Wall clock time and date at job start Mon Jan 13 2020 23:08:04 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 C 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 5 5 C 1.53009 * 109.46984 * 174.99905 * 4 2 1 6 6 H 1.09003 * 109.46772 * 54.99753 * 5 4 2 7 7 N 1.46496 * 109.46972 * 295.00263 * 5 4 2 8 8 S 1.65602 * 120.00206 * 144.99582 * 7 5 4 9 9 O 1.42101 * 106.40393 * 178.53782 * 8 7 5 10 10 O 1.42094 * 106.40233 * 311.46334 * 8 7 5 11 11 C 1.76203 * 107.21362 * 64.99791 * 8 7 5 12 12 C 1.38208 * 120.00462 * 270.27195 * 11 8 7 13 13 C 1.38256 * 120.00483 * 180.02562 * 12 11 8 14 14 C 1.38208 * 119.99753 * 359.97438 * 13 12 11 15 15 C 1.38260 * 120.00355 * 359.97438 * 14 13 12 16 Xx 1.80994 * 120.00157 * 179.97438 * 15 14 13 17 16 F 9.48045 * 148.33498 * 295.76226 * 4 1 2 18 17 F 1.60999 * 90.00221 * 314.99916 * 16 15 14 19 18 F 1.61005 * 90.00222 * 134.99832 * 16 15 14 20 19 F 1.60999 * 90.00199 * 44.99910 * 16 15 14 21 20 F 1.60997 * 90.00244 * 224.99688 * 16 15 14 22 21 C 1.38214 * 119.99421 * 359.80926 * 15 14 13 23 22 C 1.50699 * 109.47216 * 175.00343 * 5 4 2 24 23 O 1.21915 * 120.00397 * 90.00121 * 23 5 4 25 24 O 1.21921 * 119.99524 * 269.99805 * 23 5 4 26 25 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 27 26 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 29 28 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 30 29 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 31 30 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 32 31 H 1.09001 * 109.47230 * 179.97438 * 3 2 1 33 32 H 1.08997 * 109.47756 * 294.99575 * 4 2 1 34 33 H 1.09001 * 109.47317 * 55.00458 * 4 2 1 35 34 H 0.97008 * 120.00397 * 325.00111 * 7 5 4 36 35 H 1.08004 * 119.99485 * 359.97438 * 12 11 8 37 36 H 1.07996 * 120.00209 * 179.97438 * 13 12 11 38 37 H 1.08000 * 120.00386 * 179.97438 * 14 13 12 39 38 H 1.08005 * 119.99575 * 179.97438 * 22 15 14 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 2.0399 -0.7212 1.2493 5 6 3.5648 -0.8311 1.1881 6 1 3.9954 0.1611 1.0528 7 7 3.9479 -1.6872 0.0627 8 16 5.3253 -1.3590 -0.7960 9 8 5.4345 -2.3752 -1.7833 10 8 5.2830 0.0265 -1.1082 11 6 6.6878 -1.5808 0.2991 12 6 7.1461 -0.5191 1.0560 13 6 8.2155 -0.6930 1.9148 14 6 8.8260 -1.9288 2.0169 15 6 8.3669 -2.9912 1.2605 16 9 9.8771 -6.0492 1.5135 17 9 10.6110 -3.9012 1.3245 18 9 7.7226 -5.3177 1.4629 19 9 9.1766 -4.4726 2.9978 20 9 9.1571 -4.7463 -0.2104 21 6 7.2950 -2.8184 0.4053 22 6 4.0773 -1.4304 2.4723 23 8 4.1983 -2.6391 2.5754 24 8 4.3709 -0.7063 3.4083 25 1 -0.3633 0.5139 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3633 0.5138 0.8900 28 1 1.8934 -0.5138 -0.8900 29 1 1.6767 1.9563 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 3.1301 1.4425 0.0005 32 1 1.7517 -0.1583 2.1370 33 1 1.6053 -1.7198 1.2952 34 1 3.3947 -2.4464 -0.1796 35 1 6.6693 0.4467 0.9759 36 1 8.5739 0.1367 2.5059 37 1 9.6616 -2.0646 2.6874 38 1 6.9366 -3.6483 -0.1859 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300007981837.mol2 39 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 23:08:04 Heat of formation + Delta-G solvation = 186.845762 kcal Electronic energy + Delta-G solvation = -35310.790233 eV Core-core repulsion = 29483.146052 eV Total energy + Delta-G solvation = -5827.644181 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 14.13 seconds Orbital eigenvalues (eV) -42.82482 -42.68161 -42.54246 -42.44727 -42.17945 -40.06249 -38.33645 -37.26769 -36.11866 -35.92898 -33.65124 -32.44112 -32.24669 -31.57389 -28.43322 -26.95086 -24.11773 -23.61212 -23.13436 -19.69712 -19.59300 -18.41984 -18.22435 -17.57157 -16.63960 -16.46980 -15.55064 -14.94100 -14.86273 -14.70884 -14.59981 -14.23307 -13.86289 -13.74879 -13.57898 -13.25098 -13.18691 -13.06774 -12.89643 -12.82999 -12.77687 -12.70218 -12.56593 -12.54969 -12.28914 -12.26964 -12.22514 -12.19135 -12.13498 -12.04454 -11.98085 -11.92951 -11.42768 -11.40486 -11.26417 -10.78724 -10.52414 -10.39405 -10.31980 -10.30362 -10.20049 -9.99672 -9.89737 -9.75803 -7.94690 -7.81944 -7.17320 -3.71036 -3.22062 -2.26240 -0.12526 0.26401 0.37564 2.50270 2.96753 3.58894 3.64508 3.78341 4.21259 4.26086 4.35574 4.68557 4.76442 4.95908 5.12038 5.15432 5.18342 5.35097 5.37802 5.38933 5.68459 5.71157 5.76654 5.83388 5.90331 6.01474 6.06739 6.13894 6.15352 6.36417 6.43453 6.51332 6.66319 6.72805 7.31976 10.21275 10.58678 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.015870 B = 0.003805 C = 0.003663 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1763.872821 B = 7356.154653 C = 7641.210920 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C -0.100 4.100 3 C -0.152 4.152 4 C -0.099 4.099 5 C 0.071 3.929 6 H 0.089 0.911 7 N -1.074 6.074 8 S 2.697 3.303 9 O -0.951 6.951 10 O -0.940 6.940 11 C -0.622 4.622 12 C 0.006 3.994 13 C -0.075 4.075 14 C -0.061 4.061 15 C 0.355 3.645 16 F -0.149 7.149 17 F -0.191 7.191 18 F -0.135 7.135 19 F -0.161 7.161 20 F -0.176 7.176 21 C -0.002 4.002 22 C 0.478 3.522 23 O -0.677 6.677 24 O -0.690 6.690 25 H 0.050 0.950 26 H 0.052 0.948 27 H 0.053 0.947 28 H 0.069 0.931 29 H 0.049 0.951 30 H 0.053 0.947 31 H 0.065 0.935 32 H 0.076 0.924 33 H 0.068 0.932 34 H 0.421 0.579 35 H 0.179 0.821 36 H 0.186 0.814 37 H 0.188 0.812 38 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.770 8.517 -6.571 10.785 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 -0.203 4.203 2 C -0.118 4.118 3 C -0.209 4.209 4 C -0.138 4.138 5 C -0.038 4.038 6 H 0.107 0.893 7 N -0.838 5.838 8 S 2.779 3.221 9 O -0.941 6.941 10 O -0.930 6.930 11 C -0.703 4.703 12 C -0.012 4.012 13 C -0.093 4.093 14 C -0.078 4.078 15 C 0.349 3.651 16 F -0.149 7.149 17 F -0.190 7.190 18 F -0.133 7.133 19 F -0.160 7.160 20 F -0.174 7.174 21 C -0.021 4.021 22 C 0.311 3.689 23 O -0.591 6.591 24 O -0.606 6.606 25 H 0.069 0.931 26 H 0.071 0.929 27 H 0.072 0.928 28 H 0.087 0.913 29 H 0.068 0.932 30 H 0.072 0.928 31 H 0.084 0.916 32 H 0.095 0.905 33 H 0.087 0.913 34 H 0.257 0.743 35 H 0.196 0.804 36 H 0.203 0.797 37 H 0.206 0.794 38 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges 1.108 8.779 -6.979 11.270 hybrid contribution 0.590 -1.811 0.616 2.002 sum 1.698 6.968 -6.363 9.588 Atomic orbital electron populations 1.21838 0.95646 1.01467 1.01337 1.21171 0.95180 0.96662 0.98826 1.21924 1.02141 0.95737 1.01099 1.21594 0.93385 1.00999 0.97833 1.22753 0.97793 0.93411 0.89840 0.89320 1.55032 1.38716 1.42375 1.47629 1.02174 0.72706 0.74310 0.72877 1.93619 1.85975 1.59051 1.55422 1.93620 1.85949 1.31924 1.81507 1.32035 1.21812 0.95067 1.21339 1.21583 0.92068 0.99297 0.88277 1.21588 0.95331 0.93166 0.99241 1.22130 1.01903 0.86372 0.97413 1.26747 0.89193 0.45496 1.03689 1.99999 1.60421 1.98344 1.56087 1.99918 1.60396 1.79333 1.79308 1.99925 1.36325 1.96063 1.80994 1.99922 1.78015 1.98089 1.39927 1.99920 1.90364 1.91433 1.35667 1.21297 0.88911 0.97579 0.94301 1.18569 0.78388 0.86837 0.85145 1.90688 1.63726 1.18993 1.85686 1.90691 1.61166 1.66643 1.42059 0.93084 0.92864 0.92787 0.91283 0.93198 0.92795 0.91604 0.90508 0.91311 0.74321 0.80367 0.79688 0.79446 0.79022 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 280. 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 -0.15 -1.67 9.19 37.16 0.34 -1.33 16 2 C -0.10 -1.35 2.86 -90.62 -0.26 -1.61 16 3 C -0.15 -1.98 8.95 37.16 0.33 -1.65 16 4 C -0.10 -1.66 4.26 -26.73 -0.11 -1.77 16 5 C 0.07 1.35 2.63 -69.08 -0.18 1.17 16 6 H 0.09 1.59 5.70 -51.93 -0.30 1.29 16 7 N -1.07 -17.89 4.51 -5.88 -0.03 -17.91 16 8 S 2.70 41.37 5.72 -107.50 -0.61 40.76 16 9 O -0.95 -15.79 17.28 -57.17 -0.99 -16.78 16 10 O -0.94 -14.48 16.63 -57.17 -0.95 -15.43 16 11 C -0.62 -9.38 5.94 -39.58 -0.24 -9.61 16 12 C 0.01 0.08 9.52 -39.59 -0.38 -0.30 16 13 C -0.08 -0.78 10.05 -39.59 -0.40 -1.18 16 14 C -0.06 -0.75 8.62 -39.58 -0.34 -1.09 16 15 C 0.36 5.82 4.82 -39.58 -0.19 5.63 16 16 F -0.15 -3.44 16.66 2.25 0.04 -3.40 16 17 F -0.19 -3.69 15.32 2.25 0.03 -3.66 16 18 F -0.13 -3.00 15.30 2.25 0.03 -2.97 16 19 F -0.16 -3.37 15.31 2.25 0.03 -3.34 16 20 F -0.18 -3.60 15.32 2.25 0.03 -3.56 16 21 C 0.00 -0.04 8.10 -39.58 -0.32 -0.36 16 22 C 0.48 12.46 7.23 36.01 0.26 12.72 16 23 O -0.68 -19.88 17.59 -20.22 -0.36 -20.24 16 24 O -0.69 -20.24 18.00 -20.23 -0.36 -20.61 16 25 H 0.05 0.52 8.14 -51.93 -0.42 0.09 16 26 H 0.05 0.59 8.14 -51.93 -0.42 0.16 16 27 H 0.05 0.60 8.14 -51.93 -0.42 0.18 16 28 H 0.07 0.91 7.62 -51.93 -0.40 0.52 16 29 H 0.05 0.57 8.14 -51.93 -0.42 0.15 16 30 H 0.05 0.67 8.14 -51.93 -0.42 0.25 16 31 H 0.07 0.93 6.46 -51.93 -0.34 0.59 16 32 H 0.08 1.35 8.14 -51.93 -0.42 0.92 16 33 H 0.07 1.16 8.14 -51.93 -0.42 0.74 16 34 H 0.42 6.35 8.84 -34.47 -0.30 6.05 16 35 H 0.18 1.86 7.62 -52.48 -0.40 1.46 16 36 H 0.19 1.06 8.06 -52.49 -0.42 0.64 16 37 H 0.19 1.89 7.40 -52.49 -0.39 1.50 16 38 H 0.19 3.03 6.96 -52.48 -0.37 2.66 16 LS Contribution 355.46 15.07 5.36 5.36 Total: -1.00 -38.85 355.46 -5.12 -43.97 By element: Atomic # 1 Polarization: 23.06 SS G_CDS: -5.87 Total: 17.20 kcal Atomic # 6 Polarization: 2.10 SS G_CDS: -1.48 Total: 0.61 kcal Atomic # 7 Polarization: -17.89 SS G_CDS: -0.03 Total: -17.91 kcal Atomic # 8 Polarization: -70.39 SS G_CDS: -2.66 Total: -73.05 kcal Atomic # 9 Polarization: -17.10 SS G_CDS: 0.18 Total: -16.93 kcal Atomic # 16 Polarization: 41.37 SS G_CDS: -0.61 Total: 40.76 kcal Total LS contribution 5.36 Total: 5.36 kcal Total: -38.85 -5.12 -43.97 kcal The number of atoms in the molecule is 38 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. REAL300007981837.mol2 39 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 230.813 kcal (2) G-P(sol) polarization free energy of solvation -38.849 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 191.964 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.118 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.967 kcal (6) G-S(sol) free energy of system = (1) + (5) 186.846 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.13 seconds