Wall clock time and date at job start Mon Jan 13 2020 20:32:14 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 1.31004 * 1 3 3 C 1.50700 * 119.99903 * 2 1 4 4 N 1.46495 * 109.47260 * 124.99791 * 3 2 1 5 5 C 1.46497 * 119.99784 * 84.99882 * 4 3 2 6 6 C 1.53006 * 109.46919 * 85.00249 * 5 4 3 7 7 C 1.50701 * 109.46943 * 179.97438 * 6 5 4 8 8 O 1.21920 * 120.00239 * 359.97438 * 7 6 5 9 9 O 1.21927 * 119.99862 * 179.97438 * 7 6 5 10 10 S 1.65602 * 120.00170 * 265.00118 * 4 3 2 11 11 O 1.42102 * 106.40034 * 203.54154 * 10 4 3 12 12 O 1.42098 * 106.40164 * 336.45850 * 10 4 3 13 13 C 1.76200 * 107.21700 * 89.99804 * 10 4 3 14 14 C 1.38206 * 120.00112 * 270.27063 * 13 10 4 15 15 C 1.38250 * 120.00228 * 180.02562 * 14 13 10 16 16 C 1.38220 * 120.00169 * 359.97438 * 15 14 13 17 17 C 1.38264 * 119.99536 * 359.97438 * 16 15 14 18 Xx 1.80994 * 119.99963 * 179.97438 * 17 16 15 19 18 F 8.25153 * 107.97159 * 110.93860 * 2 1 3 20 19 F 1.60997 * 90.00247 * 315.00261 * 18 17 16 21 20 F 1.60998 * 89.99948 * 134.99968 * 18 17 16 22 21 F 1.61002 * 89.99996 * 44.99852 * 18 17 16 23 22 F 1.60992 * 90.00231 * 225.00301 * 18 17 16 24 23 C 1.38210 * 119.99973 * 359.81607 * 17 16 15 25 24 H 1.08005 * 119.99846 * 180.02562 * 1 2 3 26 25 H 1.07995 * 120.00080 * 359.72973 * 1 2 3 27 26 H 1.07999 * 120.00108 * 180.02562 * 2 1 3 28 27 H 1.08999 * 109.47249 * 245.00440 * 3 2 1 29 28 H 1.09006 * 109.47239 * 4.99581 * 3 2 1 30 29 H 1.09005 * 109.47388 * 204.99716 * 5 4 3 31 30 H 1.08999 * 109.47607 * 325.00482 * 5 4 3 32 31 H 1.09002 * 109.47073 * 299.99630 * 6 5 4 33 32 H 1.09000 * 109.47136 * 60.00153 * 6 5 4 34 33 H 1.08005 * 120.00095 * 359.97438 * 14 13 10 35 34 H 1.08004 * 120.00482 * 179.97438 * 15 14 13 36 35 H 1.07997 * 120.00667 * 179.97438 * 16 15 14 37 36 H 1.08003 * 119.99781 * 180.02562 * 24 17 16 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 1.3051 0.0000 4 7 2.9937 1.3320 1.1314 5 6 4.3216 0.7269 1.0024 6 6 5.2842 1.7381 0.3762 7 6 6.6503 1.1158 0.2441 8 8 6.8370 -0.0300 0.6166 9 8 7.5690 1.7582 -0.2354 10 16 2.5442 2.0463 2.5562 11 8 3.7470 2.4099 3.2198 12 8 1.5226 2.9794 2.2324 13 6 1.7858 0.8021 3.5469 14 6 0.4241 0.5831 3.4585 15 6 -0.1711 -0.3928 4.2362 16 6 0.5958 -1.1499 5.1017 17 6 1.9583 -0.9315 5.1894 18 9 3.8560 -2.8050 7.3306 19 9 1.8561 -1.7245 7.4760 20 9 4.0688 -2.1202 5.1705 21 9 2.2074 -3.2550 5.8274 22 9 3.7174 -0.5897 6.8192 23 6 2.5539 0.0412 4.4087 24 1 -0.5400 -0.9354 0.0004 25 1 -0.5400 0.9352 0.0044 26 1 1.8501 -0.9353 -0.0004 27 1 2.6213 1.4027 -0.9314 28 1 1.3586 2.1317 0.0895 29 1 4.6874 0.4395 1.9882 30 1 4.2584 -0.1563 0.3666 31 1 4.9185 2.0254 -0.6096 32 1 5.3476 2.6212 1.0120 33 1 -0.1753 1.1749 2.7825 34 1 -1.2353 -0.5637 4.1674 35 1 0.1309 -1.9119 5.7096 36 1 3.6182 0.2115 4.4769 RHF calculation, no. of doubly occupied orbitals= 66 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300008285826.mol2 37 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 20:32:14 Heat of formation + Delta-G solvation = 230.780293 kcal Electronic energy + Delta-G solvation = -34264.924836 eV Core-core repulsion = 28466.497278 eV Total energy + Delta-G solvation = -5798.427558 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 25.29 seconds Orbital eigenvalues (eV) -43.12242 -42.92032 -42.88460 -42.72420 -42.53520 -40.57225 -37.76937 -37.70022 -36.61085 -36.17774 -33.60073 -32.72721 -32.21103 -32.07003 -29.70699 -26.05389 -24.52059 -23.62431 -22.97452 -20.23260 -19.34743 -18.50821 -17.91734 -17.65258 -16.97702 -16.93492 -16.03141 -15.36522 -15.21821 -14.80674 -14.74615 -14.27017 -14.15518 -14.12199 -13.86946 -13.50751 -13.46753 -13.42000 -13.23227 -13.17544 -13.14520 -13.05911 -12.83157 -12.63846 -12.60411 -12.57794 -12.46260 -12.43915 -12.32342 -12.27764 -12.04616 -11.81344 -11.66562 -11.55998 -11.25278 -11.09616 -10.81457 -10.59531 -10.50666 -10.20428 -10.08248 -9.75701 -9.20935 -7.65264 -7.52845 -7.07969 -4.01260 -3.51319 -2.67341 -0.64219 -0.26492 -0.05866 1.80823 2.01398 2.68099 3.10671 3.27868 3.32571 3.73019 3.78158 3.85814 4.24774 4.49904 4.62236 4.64673 4.66859 4.85144 4.90783 4.96852 5.18415 5.28917 5.46178 5.55209 5.63253 5.90935 6.02325 6.22660 6.25268 6.29907 6.45187 6.88253 6.90385 6.99586 10.55426 10.90998 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.009631 B = 0.004691 C = 0.003756 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2906.676814 B = 5966.879327 C = 7453.290994 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.191 4.191 2 C -0.174 4.174 3 C 0.134 3.866 4 N -0.980 5.980 5 C 0.140 3.860 6 C -0.202 4.202 7 C 0.496 3.504 8 O -0.697 6.697 9 O -0.699 6.699 10 S 2.680 3.320 11 O -0.921 6.921 12 O -0.940 6.940 13 C -0.628 4.628 14 C -0.005 4.005 15 C -0.083 4.083 16 C -0.060 4.060 17 C 0.357 3.643 18 F -0.127 7.127 19 F -0.191 7.191 20 F -0.138 7.138 21 F -0.184 7.184 22 F -0.156 7.156 23 C -0.013 4.013 24 H 0.101 0.899 25 H 0.102 0.898 26 H 0.118 0.882 27 H 0.104 0.896 28 H 0.098 0.902 29 H 0.085 0.915 30 H 0.087 0.913 31 H 0.064 0.936 32 H 0.068 0.932 33 H 0.179 0.821 34 H 0.186 0.814 35 H 0.190 0.810 36 H 0.199 0.801 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -26.881 -0.658 4.245 27.222 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 -0.228 4.228 2 C -0.194 4.194 3 C 0.009 3.991 4 N -0.819 5.819 5 C 0.017 3.983 6 C -0.243 4.243 7 C 0.331 3.669 8 O -0.614 6.614 9 O -0.615 6.615 10 S 2.763 3.237 11 O -0.910 6.910 12 O -0.930 6.930 13 C -0.707 4.707 14 C -0.023 4.023 15 C -0.101 4.101 16 C -0.078 4.078 17 C 0.349 3.651 18 F -0.127 7.127 19 F -0.189 7.189 20 F -0.136 7.136 21 F -0.182 7.182 22 F -0.154 7.154 23 C -0.032 4.032 24 H 0.119 0.881 25 H 0.120 0.880 26 H 0.136 0.864 27 H 0.122 0.878 28 H 0.116 0.884 29 H 0.104 0.896 30 H 0.106 0.894 31 H 0.083 0.917 32 H 0.086 0.914 33 H 0.196 0.804 34 H 0.203 0.797 35 H 0.207 0.793 36 H 0.215 0.785 Dipole moment (debyes) X Y Z Total from point charges -26.397 0.010 4.467 26.772 hybrid contribution 0.208 -1.526 1.137 1.914 sum -26.189 -1.517 5.604 26.825 Atomic orbital electron populations 1.23985 0.95739 1.02302 1.00823 1.23594 0.96314 0.99885 0.99562 1.20658 0.91965 0.95555 0.90929 1.57724 1.23403 1.75602 1.25212 1.21384 0.76963 0.96704 1.03261 1.23053 1.01182 0.99770 1.00324 1.18098 0.85480 0.85226 0.78124 1.90633 1.86739 1.23378 1.60619 1.90644 1.45653 1.68868 1.56339 1.03056 0.73905 0.73628 0.73136 1.93707 1.43653 1.79606 1.74078 1.93595 1.59811 1.56293 1.83276 1.32371 1.04557 1.20013 1.13745 1.21606 0.92501 0.93577 0.94618 1.21634 1.01009 0.93940 0.93523 1.22191 0.87358 1.00530 0.97733 1.26680 0.76290 0.83316 0.78764 2.00000 1.98777 1.65363 1.48525 1.99919 1.80339 1.72300 1.66339 1.99925 1.91372 1.88196 1.34089 1.99919 1.95507 1.65190 1.57595 1.99923 1.97843 1.38605 1.79056 1.21563 1.05812 0.87613 0.88178 0.88099 0.87998 0.86428 0.87813 0.88363 0.89644 0.89422 0.91726 0.91384 0.80357 0.79723 0.79251 0.78452 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 538. 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 -0.19 -1.03 14.32 29.01 0.42 -0.61 16 2 C -0.17 -1.35 9.84 -36.03 -0.35 -1.70 16 3 C 0.13 1.30 6.12 -5.20 -0.03 1.27 16 4 N -0.98 -12.75 2.77 -115.66 -0.32 -13.07 16 5 C 0.14 2.55 4.63 -4.04 -0.02 2.54 16 6 C -0.20 -4.72 6.10 -27.88 -0.17 -4.89 16 7 C 0.50 15.87 8.05 36.01 0.29 16.16 16 8 O -0.70 -23.81 16.88 -20.23 -0.34 -24.15 16 9 O -0.70 -25.14 18.00 -20.23 -0.36 -25.51 16 10 S 2.68 33.28 5.65 -107.50 -0.61 32.68 16 11 O -0.92 -15.42 16.25 -57.17 -0.93 -16.35 16 12 O -0.94 -11.36 15.84 -57.17 -0.91 -12.27 16 13 C -0.63 -5.61 5.97 -39.58 -0.24 -5.85 16 14 C 0.00 -0.02 9.52 -39.59 -0.38 -0.40 16 15 C -0.08 -0.23 10.05 -39.58 -0.40 -0.62 16 16 C -0.06 -0.36 8.62 -39.58 -0.34 -0.70 16 17 C 0.36 3.89 4.82 -39.58 -0.19 3.70 16 18 F -0.13 -2.62 16.66 2.25 0.04 -2.58 16 19 F -0.19 -3.07 15.31 2.25 0.03 -3.04 16 20 F -0.14 -2.59 15.30 2.25 0.03 -2.55 16 21 F -0.18 -3.00 15.31 2.25 0.03 -2.97 16 22 F -0.16 -2.83 15.32 2.25 0.03 -2.80 16 23 C -0.01 -0.15 8.10 -39.58 -0.32 -0.47 16 24 H 0.10 0.43 8.06 -52.48 -0.42 0.01 16 25 H 0.10 0.43 7.84 -52.49 -0.41 0.02 16 26 H 0.12 0.99 8.06 -52.49 -0.42 0.57 16 27 H 0.10 1.04 8.11 -51.93 -0.42 0.62 16 28 H 0.10 0.79 6.57 -51.93 -0.34 0.45 16 29 H 0.09 1.63 7.57 -51.93 -0.39 1.24 16 30 H 0.09 1.56 8.07 -51.93 -0.42 1.14 16 31 H 0.06 1.36 8.14 -51.93 -0.42 0.94 16 32 H 0.07 1.57 8.14 -51.93 -0.42 1.15 16 33 H 0.18 0.41 7.62 -52.48 -0.40 0.01 16 34 H 0.19 -0.33 8.06 -52.48 -0.42 -0.76 16 35 H 0.19 0.83 7.40 -52.49 -0.39 0.44 16 36 H 0.20 2.48 6.96 -52.48 -0.37 2.11 16 LS Contribution 350.03 15.07 5.27 5.27 Total: -1.00 -45.97 350.03 -5.00 -50.98 By element: Atomic # 1 Polarization: 13.19 SS G_CDS: -5.25 Total: 7.94 kcal Atomic # 6 Polarization: 10.15 SS G_CDS: -1.73 Total: 8.42 kcal Atomic # 7 Polarization: -12.75 SS G_CDS: -0.32 Total: -13.07 kcal Atomic # 8 Polarization: -75.73 SS G_CDS: -2.54 Total: -78.27 kcal Atomic # 9 Polarization: -14.11 SS G_CDS: 0.18 Total: -13.94 kcal Atomic # 16 Polarization: 33.28 SS G_CDS: -0.61 Total: 32.68 kcal Total LS contribution 5.27 Total: 5.27 kcal Total: -45.97 -5.00 -50.98 kcal The number of atoms in the molecule is 36 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. REAL300008285826.mol2 37 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 281.759 kcal (2) G-P(sol) polarization free energy of solvation -45.975 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 235.784 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.004 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.979 kcal (6) G-S(sol) free energy of system = (1) + (5) 230.780 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.29 seconds