Wall clock time and date at job start Wed Jan 15 2020 09:35:27 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= 0 * 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 N 1.46906 * 1 3 3 H 1.00898 * 109.46959 * 2 1 4 4 C 1.46899 * 109.46905 * 240.00187 * 2 1 3 5 5 C 1.53002 * 109.46944 * 65.00073 * 4 2 1 6 6 C 1.53008 * 109.46995 * 179.97438 * 5 4 2 7 7 C 1.53002 * 109.46995 * 180.02562 * 6 5 4 8 8 C 1.50701 * 109.46901 * 180.02562 * 7 6 5 9 9 O 1.21922 * 119.99769 * 359.97438 * 8 7 6 10 10 O 1.21922 * 120.00077 * 179.97438 * 8 7 6 11 11 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 12 12 C 1.50704 * 109.46950 * 294.99510 * 11 2 1 13 13 C 1.38206 * 120.00403 * 270.27393 * 12 11 2 14 14 C 1.38249 * 120.00218 * 180.02562 * 13 12 11 15 15 C 1.38216 * 120.00147 * 359.97438 * 14 13 12 16 16 C 1.38253 * 119.99684 * 359.97438 * 15 14 13 17 Xx 1.81004 * 119.99949 * 179.97438 * 16 15 14 18 17 F 7.25788 * 52.12948 * 91.23428 * 2 1 3 19 18 F 1.61005 * 89.99591 * 314.99947 * 17 16 15 20 19 F 1.60992 * 90.00258 * 134.99984 * 17 16 15 21 20 F 1.60993 * 89.99957 * 44.99685 * 17 16 15 22 21 F 1.61004 * 89.99954 * 225.00157 * 17 16 15 23 22 C 1.38211 * 120.00276 * 359.81782 * 16 15 14 24 23 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 25 24 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 26 25 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 27 26 H 1.09000 * 109.47275 * 184.99740 * 4 2 1 28 27 H 1.08994 * 109.47490 * 305.00235 * 4 2 1 29 28 H 1.09000 * 109.47312 * 299.99631 * 5 4 2 30 29 H 1.08998 * 109.47141 * 60.00511 * 5 4 2 31 30 H 1.09000 * 109.47044 * 300.00107 * 6 5 4 32 31 H 1.09007 * 109.46604 * 60.00229 * 6 5 4 33 32 H 1.09000 * 109.46863 * 300.00231 * 7 6 5 34 33 H 1.08994 * 109.46895 * 60.00109 * 7 6 5 35 34 H 1.08993 * 109.47334 * 54.99719 * 11 2 1 36 35 H 1.09003 * 109.46998 * 175.00272 * 11 2 1 37 36 H 1.08004 * 120.00014 * 359.97438 * 13 12 11 38 37 H 1.08001 * 120.00156 * 179.97438 * 14 13 12 39 38 H 1.08002 * 120.00171 * 179.97438 * 15 14 13 40 39 H 1.07994 * 120.00157 * 180.02562 * 23 16 15 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 7 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6925 -1.1995 5 6 1.5539 0.0978 -2.4455 6 6 2.0644 -0.6231 -3.6948 7 6 1.6601 0.1675 -4.9408 8 6 2.1624 -0.5429 -6.1713 9 8 2.7863 -1.5846 -6.0618 10 8 1.9449 -0.0759 -7.2763 11 6 1.9587 -0.6926 1.1994 12 6 1.5601 0.0858 2.4268 13 6 2.3974 1.0654 2.9261 14 6 2.0320 1.7790 4.0524 15 6 0.8289 1.5132 4.6787 16 6 -0.0093 0.5340 4.1786 17 9 -2.9864 -0.1234 5.7280 18 9 -0.8457 0.2147 6.4295 19 9 -2.3231 0.1560 3.5691 20 9 -1.8732 1.7649 5.1161 21 9 -1.2956 -1.3943 4.8825 22 6 0.3541 -0.1765 3.0502 23 1 -0.3634 -1.0276 -0.0005 24 1 -0.3633 0.5138 0.8900 25 1 -0.3633 0.5139 -0.8900 26 1 3.0450 -0.7707 -1.1559 27 1 1.5241 -1.6909 -1.2455 28 1 0.4676 0.1760 -2.4892 29 1 1.9886 1.0963 -2.3996 30 1 3.1507 -0.7010 -3.6509 31 1 1.6300 -1.6218 -3.7409 32 1 0.5738 0.2458 -4.9848 33 1 2.0948 1.1660 -4.8944 34 1 1.5241 -1.6910 1.2453 35 1 3.0450 -0.7707 1.1557 36 1 3.3377 1.2728 2.4369 37 1 2.6865 2.5442 4.4428 38 1 0.5436 2.0704 5.5588 39 1 -0.3008 -0.9411 2.6593 RHF calculation, no. of doubly occupied orbitals= 61 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). 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=0 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 REAL300010106971.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 09:35:27 Heat of formation + Delta-G solvation = 367.517587 kcal Electronic energy + Delta-G solvation = -28624.414321 eV Core-core repulsion = 23467.387198 eV Total energy + Delta-G solvation = -5157.027123 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 315.135 amu Computer time = 23.61 seconds Orbital eigenvalues (eV) -44.57419 -44.40586 -44.33273 -44.20246 -44.13565 -44.12739 -41.91045 -38.32159 -36.41269 -34.73662 -33.86711 -33.17873 -31.14203 -30.76277 -28.06122 -25.78040 -25.30394 -24.30197 -22.68708 -20.91475 -19.63631 -19.51130 -19.02531 -18.46498 -18.35611 -17.22799 -17.05740 -16.39177 -16.13785 -15.87112 -15.45248 -15.34634 -15.27426 -15.25199 -15.15157 -14.96211 -14.89103 -14.77697 -14.57610 -14.48046 -14.39774 -14.36635 -14.23469 -14.06103 -13.98774 -13.92574 -13.84390 -13.70642 -13.69959 -12.86670 -12.82079 -12.49308 -12.29498 -12.13427 -11.87448 -11.82782 -11.44633 -11.29854 -8.61667 -8.49387 -8.08080 -5.48316 -4.95323 -4.15091 -2.14652 -1.90437 -0.69490 0.50590 0.84856 1.25622 1.32816 1.55938 1.70718 1.80455 1.98589 2.17318 2.24758 2.41003 2.49801 2.55924 2.59856 2.67898 2.88113 2.94912 3.06388 3.10835 3.13965 3.30067 3.43798 3.61530 3.66759 3.75773 4.19627 4.38611 4.85469 4.94137 5.20309 5.75175 5.83483 5.84612 9.60975 9.92675 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.064 4.064 2 N -0.387 5.387 3 H 0.425 0.575 4 C -0.011 4.011 5 C -0.149 4.149 6 C -0.091 4.091 7 C -0.187 4.187 8 C 0.486 3.514 9 O -0.698 6.698 10 O -0.695 6.695 11 C 0.043 3.957 12 C -0.107 4.107 13 C -0.074 4.074 14 C -0.055 4.055 15 C -0.079 4.079 16 C 0.360 3.640 17 F -0.079 7.079 18 F -0.156 7.156 19 F -0.188 7.188 20 F -0.159 7.159 21 F -0.165 7.165 22 C -0.093 4.093 23 H 0.128 0.872 24 H 0.117 0.883 25 H 0.136 0.864 26 H 0.135 0.865 27 H 0.134 0.866 28 H 0.082 0.918 29 H 0.082 0.918 30 H 0.071 0.929 31 H 0.071 0.929 32 H 0.059 0.941 33 H 0.060 0.940 34 H 0.150 0.850 35 H 0.158 0.842 36 H 0.175 0.825 37 H 0.189 0.811 38 H 0.187 0.813 39 H 0.187 0.813 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.129 6.326 27.402 28.587 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 -0.205 4.205 2 N 0.037 4.963 3 H 0.261 0.739 4 C -0.131 4.131 5 C -0.187 4.187 6 C -0.129 4.129 7 C -0.227 4.227 8 C 0.321 3.679 9 O -0.615 6.615 10 O -0.611 6.611 11 C -0.078 4.078 12 C -0.108 4.108 13 C -0.092 4.092 14 C -0.072 4.072 15 C -0.097 4.097 16 C 0.352 3.648 17 F -0.079 7.079 18 F -0.154 7.154 19 F -0.185 7.185 20 F -0.157 7.157 21 F -0.162 7.162 22 C -0.111 4.111 23 H 0.146 0.854 24 H 0.135 0.865 25 H 0.154 0.846 26 H 0.153 0.847 27 H 0.152 0.848 28 H 0.101 0.899 29 H 0.100 0.900 30 H 0.090 0.910 31 H 0.090 0.910 32 H 0.078 0.922 33 H 0.078 0.922 34 H 0.168 0.832 35 H 0.175 0.825 36 H 0.192 0.808 37 H 0.206 0.794 38 H 0.204 0.796 39 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges 5.174 5.842 27.028 28.132 hybrid contribution -1.415 0.242 1.161 1.846 sum 3.759 6.084 28.190 29.083 Atomic orbital electron populations 1.24349 0.76104 1.10190 1.09883 1.45572 1.16608 1.19074 1.15082 0.73917 1.24356 1.05316 1.00667 0.82726 1.22384 1.03124 1.00012 0.93194 1.21199 1.01825 0.99303 0.90560 1.22650 1.01110 1.00285 0.98606 1.18246 0.79415 0.83884 0.86370 1.90637 1.50857 1.29809 1.90173 1.90695 1.67670 1.73346 1.29372 1.22720 1.06435 0.98867 0.79739 1.19448 0.92167 1.00351 0.98788 1.21855 1.00059 0.92011 0.95282 1.21588 0.91660 1.00068 0.93887 1.22112 0.89864 0.94722 1.02994 1.26334 0.52909 0.98353 0.87184 1.99995 1.69852 1.51156 1.86863 1.99925 1.73650 1.79068 1.62796 1.99925 1.87396 1.81931 1.49205 1.99923 1.90312 1.33273 1.92228 1.99927 1.98662 1.36219 1.81425 1.21660 0.96181 1.01150 0.92090 0.85379 0.86451 0.84617 0.84676 0.84796 0.89931 0.89984 0.90987 0.90999 0.92193 0.92176 0.83217 0.82470 0.80775 0.79442 0.79563 0.79562 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 544. 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 -0.06 1.28 8.39 60.07 0.50 1.79 16 2 N -0.39 8.59 0.47 -244.37 -0.12 8.48 16 3 H 0.43 -10.40 8.31 -39.29 -0.33 -10.72 16 4 C -0.01 0.19 4.64 -3.82 -0.02 0.17 16 5 C -0.15 1.58 4.99 -26.73 -0.13 1.44 16 6 C -0.09 -0.02 4.50 -26.73 -0.12 -0.14 16 7 C -0.19 -1.58 5.78 -27.88 -0.16 -1.74 16 8 C 0.49 9.64 8.05 36.01 0.29 9.93 16 9 O -0.70 -15.62 16.88 -20.23 -0.34 -15.96 16 10 O -0.70 -17.53 18.00 -20.23 -0.36 -17.89 16 11 C 0.04 -0.98 4.81 -4.98 -0.02 -1.01 16 12 C -0.11 2.10 4.72 -104.62 -0.49 1.61 16 13 C -0.07 1.47 9.70 -39.59 -0.38 1.08 16 14 C -0.05 0.94 10.05 -39.59 -0.40 0.54 16 15 C -0.08 1.02 8.62 -39.58 -0.34 0.68 16 16 C 0.36 -3.69 4.82 -39.59 -0.19 -3.88 16 17 F -0.08 -0.35 16.66 2.25 0.04 -0.31 16 18 F -0.16 0.02 15.32 2.25 0.03 0.05 16 19 F -0.19 0.30 15.30 2.25 0.03 0.33 16 20 F -0.16 0.07 15.31 2.25 0.03 0.11 16 21 F -0.17 0.13 15.32 2.25 0.03 0.17 16 22 C -0.09 1.40 6.41 -39.58 -0.25 1.15 16 23 H 0.13 -2.61 8.08 -51.93 -0.42 -3.03 16 24 H 0.12 -2.37 5.94 -51.93 -0.31 -2.68 16 25 H 0.14 -2.58 6.28 -51.93 -0.33 -2.91 16 26 H 0.14 -2.52 8.02 -51.93 -0.42 -2.93 16 27 H 0.13 -2.36 8.09 -51.93 -0.42 -2.78 16 28 H 0.08 -0.93 6.40 -51.93 -0.33 -1.26 16 29 H 0.08 -0.95 8.14 -51.93 -0.42 -1.37 16 30 H 0.07 0.11 8.10 -51.93 -0.42 -0.32 16 31 H 0.07 0.12 8.10 -51.92 -0.42 -0.30 16 32 H 0.06 0.43 8.14 -51.93 -0.42 0.01 16 33 H 0.06 0.43 8.14 -51.93 -0.42 0.00 16 34 H 0.15 -3.46 8.03 -51.93 -0.42 -3.88 16 35 H 0.16 -3.89 7.97 -51.93 -0.41 -4.30 16 36 H 0.17 -3.99 8.06 -52.48 -0.42 -4.41 16 37 H 0.19 -3.58 8.06 -52.49 -0.42 -4.00 16 38 H 0.19 -2.25 7.40 -52.49 -0.39 -2.64 16 39 H 0.19 -2.90 7.30 -52.49 -0.38 -3.29 16 LS Contribution 337.33 15.07 5.08 5.08 Total: 0.00 -54.73 337.33 -4.39 -59.12 By element: Atomic # 1 Polarization: -43.70 SS G_CDS: -7.11 Total: -50.81 kcal Atomic # 6 Polarization: 13.35 SS G_CDS: -1.72 Total: 11.62 kcal Atomic # 7 Polarization: 8.59 SS G_CDS: -0.12 Total: 8.48 kcal Atomic # 8 Polarization: -33.14 SS G_CDS: -0.71 Total: -33.85 kcal Atomic # 9 Polarization: 0.18 SS G_CDS: 0.18 Total: 0.35 kcal Total LS contribution 5.08 Total: 5.08 kcal Total: -54.73 -4.39 -59.12 kcal The number of atoms in the molecule is 39 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. REAL300010106971.mol2 40 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 426.640 kcal (2) G-P(sol) polarization free energy of solvation -54.728 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 371.912 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.394 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -59.122 kcal (6) G-S(sol) free energy of system = (1) + (5) 367.518 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.61 seconds