Wall clock time and date at job start Wed Jan 15 2020 09:09:40 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.00897 * 109.47224 * 2 1 4 4 C 1.46902 * 109.46900 * 239.99777 * 2 1 3 5 5 C 1.52993 * 109.47415 * 65.00135 * 4 2 1 6 6 C 1.50699 * 109.47204 * 179.97438 * 5 4 2 7 7 O 1.21925 * 120.00203 * 359.97438 * 6 5 4 8 8 O 1.21927 * 120.00151 * 180.02562 * 6 5 4 9 9 C 1.46899 * 109.46905 * 119.99621 * 2 1 3 10 10 C 1.50692 * 109.47257 * 295.00039 * 9 2 1 11 11 C 1.38215 * 120.00202 * 270.27490 * 10 9 2 12 12 C 1.38257 * 120.00447 * 179.97438 * 11 10 9 13 13 C 1.38218 * 119.99518 * 359.97438 * 12 11 10 14 14 C 1.38253 * 120.00185 * 359.97326 * 13 12 11 15 Xx 1.81005 * 119.99731 * 179.97438 * 14 13 12 16 15 F 7.25789 * 52.12757 * 91.22992 * 2 1 3 17 16 F 1.60999 * 90.00241 * 315.00381 * 15 14 13 18 17 F 1.60999 * 89.99759 * 135.00381 * 15 14 13 19 18 F 1.60999 * 89.99977 * 45.00430 * 15 14 13 20 19 F 1.61004 * 89.99920 * 225.00149 * 15 14 13 21 20 C 1.38210 * 120.00319 * 359.81967 * 14 13 12 22 21 H 1.08992 * 109.47459 * 300.00138 * 1 2 3 23 22 H 1.09004 * 109.47040 * 60.00289 * 1 2 3 24 23 H 1.09000 * 109.47033 * 180.02562 * 1 2 3 25 24 H 1.09000 * 109.46719 * 185.00077 * 4 2 1 26 25 H 1.09002 * 109.47113 * 304.99707 * 4 2 1 27 26 H 1.09000 * 109.47130 * 299.99691 * 5 4 2 28 27 H 1.09002 * 109.47330 * 59.99705 * 5 4 2 29 28 H 1.09002 * 109.46861 * 54.99990 * 9 2 1 30 29 H 1.09001 * 109.46993 * 174.99627 * 9 2 1 31 30 H 1.08000 * 119.99658 * 359.97438 * 11 10 9 32 31 H 1.07988 * 120.00265 * 179.97438 * 12 11 10 33 32 H 1.08000 * 120.00000 * 179.97438 * 13 12 11 34 33 H 1.08000 * 120.00562 * 179.97438 * 21 14 13 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 -0.6926 -1.1994 5 6 1.5540 0.0975 -2.4455 6 6 2.0568 -0.6127 -3.6759 7 8 2.6815 -1.6540 -3.5663 8 8 1.8398 -0.1454 -4.7810 9 6 1.9587 -0.6924 1.1995 10 6 1.5600 0.0859 2.4267 11 6 2.3973 1.0656 2.9260 12 6 2.0314 1.7801 4.0517 13 6 0.8278 1.5149 4.6774 14 6 -0.0103 0.5357 4.1773 15 9 -2.9866 -0.1230 5.7279 16 9 -0.8484 0.2181 6.4280 17 9 -2.3238 0.1580 3.5665 18 9 -1.8745 1.7678 5.1127 19 9 -1.2977 -1.3917 4.8817 20 6 0.3536 -0.1756 3.0496 21 1 -0.3634 0.5138 0.8899 22 1 -0.3633 0.5138 -0.8900 23 1 -0.3633 -1.0277 0.0005 24 1 3.0450 -0.7708 -1.1557 25 1 1.5241 -1.6911 -1.2453 26 1 0.4677 0.1757 -2.4892 27 1 1.9886 1.0961 -2.3997 28 1 1.5240 -1.6910 1.2454 29 1 3.0450 -0.7707 1.1558 30 1 3.3376 1.2731 2.4368 31 1 2.6858 2.5453 4.4420 32 1 0.5421 2.0727 5.5569 33 1 -0.3009 -0.9409 2.6592 RHF calculation, no. of doubly occupied orbitals= 55 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=WATER REAL300010106950.mol2 34 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 09:09:40 Heat of formation + Delta-G solvation = 332.420127 kcal Electronic energy + Delta-G solvation = -25406.367954 eV Core-core repulsion = 20558.894129 eV Total energy + Delta-G solvation = -4847.473826 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.104 amu Computer time = 21.99 seconds Orbital eigenvalues (eV) -44.42821 -44.27887 -44.23486 -44.13517 -43.58712 -42.73847 -40.70042 -39.49205 -35.09462 -34.32303 -32.63066 -31.89163 -29.40231 -27.11761 -24.65201 -24.10055 -22.92654 -20.38820 -19.25400 -18.29073 -18.08867 -17.42112 -17.18124 -16.36368 -16.13597 -15.84230 -15.53138 -15.27995 -15.24507 -15.03351 -14.91526 -14.75208 -14.42210 -14.26115 -14.23714 -14.20327 -14.07645 -13.94145 -13.73868 -13.66835 -13.65478 -13.51974 -13.38573 -13.27837 -13.00770 -12.71018 -12.34304 -12.14200 -11.97508 -11.44343 -10.93230 -10.84017 -10.44974 -10.32029 -9.71609 -5.30060 -4.84120 -3.12812 -0.86668 -0.72049 0.85319 1.80926 2.29242 2.65084 2.82010 2.89468 2.99856 3.21464 3.26035 3.30969 3.54478 3.66972 3.74893 3.97619 4.02443 4.11103 4.18605 4.24617 4.39212 4.43337 4.58022 4.65782 4.67488 4.76796 4.79809 4.86888 5.02671 5.05192 8.10148 8.23096 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.071 4.071 2 N -0.364 5.364 3 H 0.443 0.557 4 C 0.040 3.960 5 C -0.191 4.191 6 C 0.459 3.541 7 O -0.731 6.731 8 O -0.756 6.756 9 C 0.044 3.956 10 C -0.067 4.067 11 C -0.043 4.043 12 C -0.037 4.037 13 C -0.104 4.104 14 C 0.314 3.686 15 F -0.216 7.216 16 F -0.165 7.165 17 F -0.157 7.157 18 F -0.159 7.159 19 F -0.164 7.164 20 C -0.101 4.101 21 H 0.127 0.873 22 H 0.121 0.879 23 H 0.128 0.872 24 H 0.146 0.854 25 H 0.125 0.875 26 H 0.101 0.899 27 H 0.111 0.889 28 H 0.159 0.841 29 H 0.199 0.801 30 H 0.230 0.770 31 H 0.218 0.782 32 H 0.172 0.828 33 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.501 7.791 15.361 19.671 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 -0.213 4.213 2 N 0.057 4.943 3 H 0.282 0.718 4 C -0.082 4.082 5 C -0.230 4.230 6 C 0.298 3.702 7 O -0.649 6.649 8 O -0.675 6.675 9 C -0.075 4.075 10 C -0.068 4.068 11 C -0.060 4.060 12 C -0.054 4.054 13 C -0.121 4.121 14 C 0.309 3.691 15 F -0.215 7.215 16 F -0.164 7.164 17 F -0.156 7.156 18 F -0.158 7.158 19 F -0.163 7.163 20 C -0.119 4.119 21 H 0.145 0.855 22 H 0.140 0.860 23 H 0.147 0.853 24 H 0.164 0.836 25 H 0.143 0.857 26 H 0.119 0.881 27 H 0.129 0.871 28 H 0.177 0.823 29 H 0.216 0.784 30 H 0.246 0.754 31 H 0.234 0.766 32 H 0.190 0.810 33 H 0.206 0.794 Dipole moment (debyes) X Y Z Total from point charges 9.578 7.340 15.001 19.252 hybrid contribution -2.045 -0.022 0.785 2.191 sum 7.533 7.318 15.786 18.961 Atomic orbital electron populations 1.24378 0.77063 1.10338 1.09518 1.45185 1.15683 1.19864 1.13544 0.71837 1.23312 1.05713 0.98516 0.80636 1.22567 1.04185 1.01777 0.94496 1.19436 0.78576 0.83665 0.88518 1.90675 1.51732 1.31456 1.91044 1.90738 1.69011 1.74229 1.33569 1.23007 1.08843 0.98576 0.77118 1.19737 0.89036 0.99636 0.98370 1.22550 1.00974 0.89231 0.93292 1.22137 0.89108 1.00316 0.93810 1.22412 0.90941 0.95109 1.03662 1.27558 0.49914 1.02418 0.89193 2.00000 1.94986 1.59404 1.67159 1.99921 1.77698 1.76275 1.62460 1.99917 1.96633 1.82354 1.36707 1.99922 1.91628 1.36318 1.87894 1.99919 1.98209 1.47093 1.71058 1.22045 0.97609 1.01217 0.91015 0.85460 0.86012 0.85335 0.83640 0.85702 0.88059 0.87088 0.82278 0.78432 0.75360 0.76563 0.81046 0.79375 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 740. 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 -0.07 2.47 8.39 127.69 1.07 3.54 16 2 N -0.36 14.27 0.47 -927.06 -0.44 13.83 16 3 H 0.44 -20.36 8.31 -89.70 -0.75 -21.11 16 4 C 0.04 -0.91 3.93 86.30 0.34 -0.57 16 5 C -0.19 0.99 5.56 29.85 0.17 1.16 16 6 C 0.46 11.28 8.05 71.24 0.57 11.85 16 7 O -0.73 -22.62 16.88 19.04 0.32 -22.30 16 8 O -0.76 -30.07 18.00 19.03 0.34 -29.73 16 9 C 0.04 -1.92 4.81 85.55 0.41 -1.51 16 10 C -0.07 2.60 4.72 -19.87 -0.09 2.51 16 11 C -0.04 1.80 9.70 22.27 0.22 2.02 16 12 C -0.04 1.29 10.05 22.27 0.22 1.51 16 13 C -0.10 2.39 8.62 22.27 0.19 2.59 16 14 C 0.31 -5.20 4.82 22.27 0.11 -5.09 16 15 F -0.22 -4.02 16.66 44.97 0.75 -3.27 16 16 F -0.16 -1.11 15.31 44.97 0.69 -0.42 16 17 F -0.16 -0.42 15.31 44.97 0.69 0.27 16 18 F -0.16 -0.89 15.32 44.97 0.69 -0.20 16 19 F -0.16 -0.79 15.31 44.97 0.69 -0.10 16 20 C -0.10 2.77 6.41 22.27 0.14 2.92 16 21 H 0.13 -4.71 5.94 -2.39 -0.01 -4.72 16 22 H 0.12 -3.80 6.28 -2.38 -0.01 -3.82 16 23 H 0.13 -4.43 8.08 -2.39 -0.02 -4.45 16 24 H 0.15 -3.48 7.98 -2.39 -0.02 -3.50 16 25 H 0.12 -2.49 8.05 -2.39 -0.02 -2.51 16 26 H 0.10 -0.85 6.40 -2.39 -0.02 -0.87 16 27 H 0.11 -1.18 8.14 -2.39 -0.02 -1.20 16 28 H 0.16 -6.91 8.03 -2.39 -0.02 -6.93 16 29 H 0.20 -9.80 7.97 -2.39 -0.02 -9.82 16 30 H 0.23 -11.58 8.06 -2.91 -0.02 -11.60 16 31 H 0.22 -8.70 8.06 -2.92 -0.02 -8.72 16 32 H 0.17 -3.37 7.40 -2.91 -0.02 -3.39 16 33 H 0.19 -5.18 7.30 -2.91 -0.02 -5.20 16 Total: 0.00 -114.92 294.33 6.08 -108.84 By element: Atomic # 1 Polarization: -86.84 SS G_CDS: -0.99 Total: -87.83 kcal Atomic # 6 Polarization: 17.56 SS G_CDS: 3.35 Total: 20.92 kcal Atomic # 7 Polarization: 14.27 SS G_CDS: -0.44 Total: 13.83 kcal Atomic # 8 Polarization: -52.69 SS G_CDS: 0.66 Total: -52.03 kcal Atomic # 9 Polarization: -7.23 SS G_CDS: 3.50 Total: -3.73 kcal Total: -114.92 6.08 -108.84 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. REAL300010106950.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 441.260 kcal (2) G-P(sol) polarization free energy of solvation -114.924 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 326.337 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.083 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -108.840 kcal (6) G-S(sol) free energy of system = (1) + (5) 332.420 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.99 seconds