Wall clock time and date at job start Wed Jan 15 2020 10:42:46 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 1.52997 * 109.47301 * 300.00246 * 6 5 4 8 8 C 1.53005 * 109.46774 * 60.00238 * 6 5 4 9 9 C 1.53002 * 109.46995 * 180.02562 * 6 5 4 10 10 C 1.50701 * 109.46901 * 180.02562 * 9 6 5 11 11 O 1.21922 * 119.99769 * 359.97438 * 10 9 6 12 12 O 1.21922 * 120.00077 * 179.97438 * 10 9 6 13 13 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 14 14 C 1.50704 * 109.46950 * 294.99510 * 13 2 1 15 15 C 1.38206 * 120.00403 * 270.27393 * 14 13 2 16 16 C 1.38249 * 120.00218 * 180.02562 * 15 14 13 17 17 C 1.38216 * 120.00147 * 359.97438 * 16 15 14 18 18 C 1.38253 * 119.99684 * 359.97438 * 17 16 15 19 Xx 1.81004 * 119.99949 * 179.97438 * 18 17 16 20 19 F 7.25788 * 52.12948 * 91.23428 * 2 1 3 21 20 F 1.61005 * 89.99591 * 314.99947 * 19 18 17 22 21 F 1.60992 * 90.00258 * 134.99984 * 19 18 17 23 22 F 1.60993 * 89.99957 * 44.99685 * 19 18 17 24 23 F 1.61004 * 89.99954 * 225.00157 * 19 18 17 25 24 C 1.38211 * 120.00276 * 359.81782 * 18 17 16 26 25 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 27 26 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 28 27 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 29 28 H 1.09000 * 109.47275 * 184.99740 * 4 2 1 30 29 H 1.08994 * 109.47490 * 305.00235 * 4 2 1 31 30 H 1.09000 * 109.47312 * 299.99631 * 5 4 2 32 31 H 1.08998 * 109.47141 * 60.00511 * 5 4 2 33 32 H 1.09001 * 109.47187 * 59.99791 * 7 6 5 34 33 H 1.08996 * 109.47374 * 179.97438 * 7 6 5 35 34 H 1.09004 * 109.46818 * 300.00154 * 7 6 5 36 35 H 1.09000 * 109.47431 * 59.99556 * 8 6 5 37 36 H 1.08996 * 109.47038 * 180.02562 * 8 6 5 38 37 H 1.09001 * 109.47099 * 299.99832 * 8 6 5 39 38 H 1.09000 * 109.46863 * 300.00231 * 9 6 5 40 39 H 1.08994 * 109.46895 * 60.00109 * 9 6 5 41 40 H 1.08993 * 109.47334 * 54.99719 * 13 2 1 42 41 H 1.09003 * 109.46998 * 175.00272 * 13 2 1 43 42 H 1.08004 * 120.00014 * 359.97438 * 15 14 13 44 43 H 1.08001 * 120.00156 * 179.97438 * 16 15 14 45 44 H 1.08002 * 120.00171 * 179.97438 * 17 16 15 46 45 H 1.07994 * 120.00157 * 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 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 3.5892 -0.7325 -3.6333 8 6 1.4547 -2.0249 -3.7596 9 6 1.6601 0.1675 -4.9408 10 6 2.1624 -0.5429 -6.1713 11 8 2.7863 -1.5846 -6.0618 12 8 1.9449 -0.0759 -7.2763 13 6 1.9587 -0.6926 1.1994 14 6 1.5601 0.0858 2.4268 15 6 2.3974 1.0654 2.9261 16 6 2.0320 1.7790 4.0524 17 6 0.8289 1.5132 4.6787 18 6 -0.0093 0.5340 4.1786 19 9 -2.9864 -0.1234 5.7280 20 9 -0.8457 0.2147 6.4295 21 9 -2.3231 0.1560 3.5691 22 9 -1.8732 1.7649 5.1161 23 9 -1.2956 -1.3943 4.8825 24 6 0.3541 -0.1765 3.0502 25 1 -0.3634 -1.0276 -0.0005 26 1 -0.3633 0.5138 0.8900 27 1 -0.3633 0.5139 -0.8900 28 1 3.0450 -0.7707 -1.1559 29 1 1.5241 -1.6909 -1.2455 30 1 0.4676 0.1760 -2.4892 31 1 1.9886 1.0963 -2.3996 32 1 3.8776 -1.2954 -2.7456 33 1 3.9528 -1.2464 -4.5230 34 1 4.0235 0.2663 -3.5871 35 1 0.3684 -1.9471 -3.8033 36 1 1.8187 -2.5387 -4.6493 37 1 1.7431 -2.5879 -2.8719 38 1 0.5738 0.2458 -4.9848 39 1 2.0948 1.1660 -4.8944 40 1 1.5241 -1.6910 1.2453 41 1 3.0450 -0.7707 1.1557 42 1 3.3377 1.2728 2.4369 43 1 2.6865 2.5442 4.4428 44 1 0.5436 2.0704 5.5588 45 1 -0.3008 -0.9411 2.6593 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). 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 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 REAL300010613818.mol2 46 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 10:42:46 Heat of formation + Delta-G solvation = 373.121672 kcal Electronic energy + Delta-G solvation = -33390.311511 eV Core-core repulsion = 27922.452161 eV Total energy + Delta-G solvation = -5467.859350 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 343.166 amu Computer time = 45.18 seconds Orbital eigenvalues (eV) -44.51047 -44.34917 -44.24595 -44.19877 -44.14343 -44.02844 -41.96915 -39.48364 -37.11521 -35.20909 -33.88995 -33.28610 -31.47769 -30.91823 -28.21298 -28.02227 -27.88810 -25.75456 -25.23716 -24.20342 -21.18697 -20.07461 -19.57997 -19.55428 -18.78475 -18.43744 -18.30146 -17.22394 -16.54215 -16.45830 -16.14787 -15.80234 -15.79111 -15.36685 -15.32558 -15.26138 -15.17824 -14.99217 -14.85588 -14.81302 -14.66564 -14.62004 -14.44664 -14.34434 -14.22868 -14.08257 -14.02521 -13.97954 -13.92210 -13.79945 -13.66861 -13.63589 -13.43159 -12.69842 -12.53527 -12.35321 -12.17615 -12.09655 -11.99352 -11.78649 -11.75415 -11.46982 -11.23670 -11.20711 -8.53421 -8.43950 -8.04095 -5.42503 -4.90069 -4.18177 -2.14743 -1.92539 -0.65905 0.50144 0.85990 1.29332 1.35333 1.53233 1.72164 1.80906 1.97903 2.16720 2.26048 2.45270 2.52408 2.58061 2.63113 2.71854 2.92107 2.95379 3.10638 3.13408 3.15685 3.29490 3.45769 3.61686 3.68538 3.76459 4.11109 4.29099 4.42766 4.65482 4.67000 4.85956 5.15485 5.29843 5.36984 5.57830 5.75438 5.84200 6.18655 6.22780 9.59504 9.90870 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.063 4.063 2 N -0.387 5.387 3 H 0.424 0.576 4 C -0.018 4.018 5 C -0.140 4.140 6 C -0.029 4.029 7 C -0.158 4.158 8 C -0.158 4.158 9 C -0.179 4.179 10 C 0.491 3.509 11 O -0.684 6.684 12 O -0.694 6.694 13 C 0.044 3.956 14 C -0.105 4.105 15 C -0.075 4.075 16 C -0.054 4.054 17 C -0.083 4.083 18 C 0.381 3.619 19 F -0.091 7.091 20 F -0.161 7.161 21 F -0.187 7.187 22 F -0.163 7.163 23 F -0.173 7.173 24 C -0.096 4.096 25 H 0.128 0.872 26 H 0.116 0.884 27 H 0.135 0.865 28 H 0.138 0.862 29 H 0.137 0.863 30 H 0.082 0.918 31 H 0.081 0.919 32 H 0.032 0.968 33 H 0.110 0.890 34 H 0.040 0.960 35 H 0.040 0.960 36 H 0.110 0.890 37 H 0.032 0.968 38 H 0.058 0.942 39 H 0.059 0.941 40 H 0.150 0.850 41 H 0.158 0.842 42 H 0.176 0.824 43 H 0.190 0.810 44 H 0.193 0.807 45 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.738 6.062 26.219 27.515 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 0.260 0.740 4 C -0.137 4.137 5 C -0.177 4.177 6 C -0.030 4.030 7 C -0.214 4.214 8 C -0.215 4.215 9 C -0.219 4.219 10 C 0.327 3.673 11 O -0.601 6.601 12 O -0.609 6.609 13 C -0.078 4.078 14 C -0.106 4.106 15 C -0.093 4.093 16 C -0.071 4.071 17 C -0.101 4.101 18 C 0.374 3.626 19 F -0.091 7.091 20 F -0.159 7.159 21 F -0.185 7.185 22 F -0.161 7.161 23 F -0.171 7.171 24 C -0.114 4.114 25 H 0.147 0.853 26 H 0.134 0.866 27 H 0.153 0.847 28 H 0.155 0.845 29 H 0.155 0.845 30 H 0.100 0.900 31 H 0.099 0.901 32 H 0.051 0.949 33 H 0.129 0.871 34 H 0.059 0.941 35 H 0.059 0.941 36 H 0.129 0.871 37 H 0.051 0.949 38 H 0.077 0.923 39 H 0.077 0.923 40 H 0.168 0.832 41 H 0.175 0.825 42 H 0.193 0.807 43 H 0.207 0.793 44 H 0.210 0.790 45 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges 5.793 5.597 25.846 27.073 hybrid contribution -1.526 0.316 1.246 1.995 sum 4.267 5.913 27.092 28.056 Atomic orbital electron populations 1.24340 0.76191 1.10226 1.09749 1.45589 1.16549 1.19018 1.15129 0.74030 1.24563 1.05541 1.00896 0.82699 1.22418 1.02778 0.99598 0.92943 1.20115 0.96341 0.95541 0.91004 1.22259 0.94158 1.00968 1.04048 1.22261 0.99212 0.95859 1.04134 1.22758 1.00907 0.99895 0.98312 1.18117 0.79230 0.83821 0.86128 1.90467 1.50694 1.29644 1.89327 1.90707 1.67480 1.73283 1.29420 1.22712 1.06445 0.98903 0.79690 1.19445 0.91996 1.00384 0.98795 1.21878 1.00105 0.91981 0.95290 1.21619 0.91611 1.00051 0.93825 1.22285 0.89743 0.94724 1.03309 1.26173 0.51103 0.98542 0.86755 2.00000 1.82007 1.57126 1.70006 1.99925 1.65789 1.87603 1.62546 1.99920 1.89429 1.83425 1.45763 1.99924 1.95207 1.36397 1.84618 1.99923 1.75919 1.45759 1.95462 1.21738 0.96372 1.01343 0.91933 0.85317 0.86571 0.84661 0.84461 0.84517 0.89997 0.90076 0.94870 0.87127 0.94063 0.94065 0.87119 0.94872 0.92293 0.92279 0.83172 0.82468 0.80708 0.79314 0.78954 0.79251 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 761. 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 1.24 8.39 60.07 0.50 1.75 16 2 N -0.39 8.30 0.47 -244.37 -0.12 8.19 16 3 H 0.42 -10.10 8.31 -39.29 -0.33 -10.43 16 4 C -0.02 0.29 3.94 -3.82 -0.02 0.27 16 5 C -0.14 1.33 4.05 -26.73 -0.11 1.23 16 6 C -0.03 -0.01 0.54 -154.50 -0.08 -0.09 16 7 C -0.16 -0.19 7.82 37.16 0.29 0.10 16 8 C -0.16 -0.25 7.82 37.16 0.29 0.04 16 9 C -0.18 -1.43 4.85 -27.88 -0.14 -1.56 16 10 C 0.49 8.85 7.46 36.01 0.27 9.12 16 11 O -0.68 -13.08 12.23 -20.23 -0.25 -13.33 16 12 O -0.69 -16.65 18.00 -20.23 -0.36 -17.01 16 13 C 0.04 -0.97 4.81 -4.98 -0.02 -0.99 16 14 C -0.11 2.05 4.72 -104.62 -0.49 1.56 16 15 C -0.07 1.47 9.70 -39.59 -0.38 1.09 16 16 C -0.05 0.93 10.05 -39.59 -0.40 0.53 16 17 C -0.08 1.07 8.62 -39.58 -0.34 0.73 16 18 C 0.38 -3.86 4.82 -39.59 -0.19 -4.05 16 19 F -0.09 -0.46 16.66 2.25 0.04 -0.42 16 20 F -0.16 -0.04 15.32 2.25 0.03 0.00 16 21 F -0.19 0.23 15.30 2.25 0.03 0.27 16 22 F -0.16 0.02 15.31 2.25 0.03 0.06 16 23 F -0.17 0.07 15.32 2.25 0.03 0.11 16 24 C -0.10 1.43 6.41 -39.58 -0.25 1.18 16 25 H 0.13 -2.55 8.08 -51.93 -0.42 -2.97 16 26 H 0.12 -2.30 5.94 -51.93 -0.31 -2.61 16 27 H 0.14 -2.50 6.28 -51.93 -0.33 -2.82 16 28 H 0.14 -2.33 6.31 -51.93 -0.33 -2.66 16 29 H 0.14 -2.20 6.37 -51.93 -0.33 -2.53 16 30 H 0.08 -0.85 6.40 -51.93 -0.33 -1.18 16 31 H 0.08 -0.87 8.14 -51.93 -0.42 -1.29 16 32 H 0.03 -0.12 6.43 -51.93 -0.33 -0.46 16 33 H 0.11 0.92 5.50 -51.93 -0.29 0.64 16 34 H 0.04 0.01 8.14 -51.93 -0.42 -0.41 16 35 H 0.04 0.04 8.14 -51.93 -0.42 -0.38 16 36 H 0.11 0.95 5.50 -51.93 -0.29 0.67 16 37 H 0.03 -0.11 6.43 -51.93 -0.33 -0.44 16 38 H 0.06 0.43 8.14 -51.93 -0.42 0.00 16 39 H 0.06 0.42 8.14 -51.93 -0.42 0.00 16 40 H 0.15 -3.41 8.03 -51.93 -0.42 -3.82 16 41 H 0.16 -3.81 7.97 -51.93 -0.41 -4.23 16 42 H 0.18 -3.99 8.06 -52.48 -0.42 -4.41 16 43 H 0.19 -3.62 8.06 -52.49 -0.42 -4.04 16 44 H 0.19 -2.33 7.40 -52.49 -0.39 -2.72 16 45 H 0.19 -2.92 7.30 -52.49 -0.38 -3.30 16 LS Contribution 361.72 15.07 5.45 5.45 Total: 0.00 -50.84 361.72 -4.35 -55.19 By element: Atomic # 1 Polarization: -41.22 SS G_CDS: -8.17 Total: -49.39 kcal Atomic # 6 Polarization: 11.97 SS G_CDS: -1.07 Total: 10.90 kcal Atomic # 7 Polarization: 8.30 SS G_CDS: -0.12 Total: 8.19 kcal Atomic # 8 Polarization: -29.73 SS G_CDS: -0.61 Total: -30.34 kcal Atomic # 9 Polarization: -0.16 SS G_CDS: 0.18 Total: 0.01 kcal Total LS contribution 5.45 Total: 5.45 kcal Total: -50.84 -4.35 -55.19 kcal The number of atoms in the molecule is 45 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. REAL300010613818.mol2 46 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 428.307 kcal (2) G-P(sol) polarization free energy of solvation -50.838 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 377.470 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.348 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.186 kcal (6) G-S(sol) free energy of system = (1) + (5) 373.122 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 45.18 seconds