Wall clock time and date at job start Fri Jan 17 2020 00:35:10 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 1.50706 * 109.47290 * 65.00289 * 4 2 1 6 6 C 1.38366 * 119.91816 * 270.27888 * 5 4 2 7 7 C 1.38400 * 120.32202 * 179.97438 * 6 5 4 8 8 C 1.37903 * 120.15584 * 0.02562 * 7 6 5 9 9 C 1.39731 * 119.84270 * 359.97064 * 8 7 6 10 10 C 1.47539 * 120.16285 * 180.02562 * 9 8 7 11 11 O 1.22296 * 119.99667 * 0.02562 * 10 9 8 12 12 O 1.22286 * 120.00051 * 180.02562 * 10 9 8 13 13 C 1.37937 * 119.91991 * 89.99541 * 5 4 2 14 14 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 15 15 C 1.50704 * 109.46950 * 294.99510 * 14 2 1 16 16 C 1.38206 * 120.00403 * 270.27393 * 15 14 2 17 17 C 1.38249 * 120.00218 * 180.02562 * 16 15 14 18 18 C 1.38216 * 120.00147 * 359.97438 * 17 16 15 19 19 C 1.38253 * 119.99684 * 359.97438 * 18 17 16 20 Xx 1.81004 * 119.99949 * 179.97438 * 19 18 17 21 20 F 7.25788 * 52.12948 * 91.23428 * 2 1 3 22 21 F 1.61005 * 89.99591 * 314.99947 * 20 19 18 23 22 F 1.60992 * 90.00258 * 134.99984 * 20 19 18 24 23 F 1.60993 * 89.99957 * 44.99685 * 20 19 18 25 24 F 1.61004 * 89.99954 * 225.00157 * 20 19 18 26 25 C 1.38211 * 120.00276 * 359.81782 * 19 18 17 27 26 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 28 27 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 29 28 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 30 29 H 1.09000 * 109.47275 * 184.99740 * 4 2 1 31 30 H 1.08994 * 109.47490 * 305.00235 * 4 2 1 32 31 H 1.07998 * 119.83892 * 359.97221 * 6 5 4 33 32 H 1.07999 * 119.92180 * 179.97438 * 7 6 5 34 33 H 1.08002 * 120.07558 * 179.97438 * 8 7 6 35 34 H 1.07993 * 120.08361 * 0.23080 * 13 5 4 36 35 H 1.08993 * 109.47334 * 54.99719 * 14 2 1 37 36 H 1.09003 * 109.46998 * 175.00272 * 14 2 1 38 37 H 1.08004 * 120.00014 * 359.97438 * 16 15 14 39 38 H 1.08001 * 120.00156 * 179.97438 * 17 16 15 40 39 H 1.08002 * 120.00171 * 179.97438 * 18 17 16 41 40 H 1.07994 * 120.00157 * 180.02562 * 26 19 18 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 1.5600 0.0859 -2.4268 6 6 0.3501 -0.1737 -3.0459 7 6 -0.0246 0.5365 -4.1731 8 6 0.8072 1.5086 -4.6877 9 6 2.0306 1.7763 -4.0679 10 6 2.9257 2.8152 -4.6121 11 8 2.5974 3.4448 -5.6078 12 8 3.9959 3.0467 -4.0676 13 6 2.3996 1.0594 -2.9269 14 6 1.9587 -0.6926 1.1994 15 6 1.5601 0.0858 2.4268 16 6 2.3974 1.0654 2.9261 17 6 2.0320 1.7790 4.0524 18 6 0.8289 1.5132 4.6787 19 6 -0.0093 0.5340 4.1786 20 9 -2.9864 -0.1234 5.7280 21 9 -0.8457 0.2147 6.4295 22 9 -2.3231 0.1560 3.5691 23 9 -1.8732 1.7649 5.1161 24 9 -1.2956 -1.3943 4.8825 25 6 0.3541 -0.1765 3.0502 26 1 -0.3634 -1.0276 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 -0.3633 0.5139 -0.8900 29 1 3.0450 -0.7707 -1.1559 30 1 1.5241 -1.6909 -1.2455 31 1 -0.3051 -0.9342 -2.6475 32 1 -0.9702 0.3283 -4.6514 33 1 0.5138 2.0617 -5.5677 34 1 3.3433 1.2616 -2.4423 35 1 1.5241 -1.6910 1.2453 36 1 3.0450 -0.7707 1.1557 37 1 3.3377 1.2728 2.4369 38 1 2.6865 2.5442 4.4428 39 1 0.5436 2.0704 5.5588 40 1 -0.3008 -0.9411 2.6593 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). 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 REAL300018534615.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:35:10 Heat of formation + Delta-G solvation = 406.713398 kcal Electronic energy + Delta-G solvation = -32819.434184 eV Core-core repulsion = 27306.739775 eV Total energy + Delta-G solvation = -5512.694408 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 349.119 amu Computer time = 23.82 seconds Orbital eigenvalues (eV) -44.43958 -44.27743 -44.18197 -44.11052 -44.07206 -43.94962 -41.91635 -40.10377 -37.86043 -35.37873 -33.78079 -33.73381 -33.01888 -31.83727 -30.77392 -29.09680 -26.86279 -25.38386 -24.55882 -24.13719 -22.85769 -21.10622 -19.79784 -19.56230 -19.36440 -18.54452 -18.28627 -17.52625 -17.10475 -16.46218 -16.34190 -16.09019 -16.01778 -15.69292 -15.27278 -15.21032 -15.13864 -15.02850 -14.83112 -14.77750 -14.62415 -14.59094 -14.53827 -14.52278 -14.39983 -14.30001 -14.17220 -14.15569 -13.94075 -13.89087 -13.76742 -13.73624 -13.60157 -13.26887 -12.65364 -12.46207 -12.14147 -12.04558 -11.98559 -11.92618 -11.40121 -10.11227 -9.71175 -8.97719 -8.81884 -8.65537 -5.35455 -4.83248 -4.09427 -2.04489 -1.81750 -0.72047 0.16193 0.29020 0.62487 0.98786 1.40475 1.48397 1.63639 1.84037 1.92340 2.08198 2.26719 2.36420 2.49693 2.56644 2.61961 2.66747 2.74234 2.81582 2.98165 3.05109 3.22611 3.24278 3.28596 3.41483 3.57157 3.68229 3.73432 3.91282 4.38451 4.47959 4.58590 4.72964 4.87334 4.98269 5.23135 5.55742 5.84160 6.00286 9.17996 9.52287 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 0.429 0.571 4 C 0.052 3.948 5 C -0.188 4.188 6 C -0.107 4.107 7 C -0.132 4.132 8 C -0.050 4.050 9 C -0.124 4.124 10 C 0.513 3.487 11 O -0.670 6.670 12 O -0.681 6.681 13 C -0.060 4.060 14 C 0.044 3.956 15 C -0.106 4.106 16 C -0.073 4.073 17 C -0.053 4.053 18 C -0.083 4.083 19 C 0.380 3.620 20 F -0.095 7.095 21 F -0.160 7.160 22 F -0.187 7.187 23 F -0.160 7.160 24 F -0.176 7.176 25 C -0.096 4.096 26 H 0.126 0.874 27 H 0.115 0.885 28 H 0.136 0.864 29 H 0.138 0.862 30 H 0.134 0.866 31 H 0.122 0.878 32 H 0.128 0.872 33 H 0.139 0.861 34 H 0.135 0.865 35 H 0.150 0.850 36 H 0.158 0.842 37 H 0.177 0.823 38 H 0.191 0.809 39 H 0.193 0.807 40 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.023 -12.431 17.099 21.165 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 -0.204 4.204 2 N 0.035 4.965 3 H 0.265 0.735 4 C -0.067 4.067 5 C -0.189 4.189 6 C -0.126 4.126 7 C -0.150 4.150 8 C -0.069 4.069 9 C -0.126 4.126 10 C 0.347 3.653 11 O -0.584 6.584 12 O -0.597 6.597 13 C -0.078 4.078 14 C -0.077 4.077 15 C -0.106 4.106 16 C -0.091 4.091 17 C -0.070 4.070 18 C -0.101 4.101 19 C 0.373 3.627 20 F -0.095 7.095 21 F -0.158 7.158 22 F -0.185 7.185 23 F -0.158 7.158 24 F -0.174 7.174 25 C -0.114 4.114 26 H 0.144 0.856 27 H 0.134 0.866 28 H 0.154 0.846 29 H 0.156 0.844 30 H 0.152 0.848 31 H 0.139 0.861 32 H 0.146 0.854 33 H 0.156 0.844 34 H 0.152 0.848 35 H 0.168 0.832 36 H 0.176 0.824 37 H 0.195 0.805 38 H 0.208 0.792 39 H 0.210 0.790 40 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges 1.212 -12.418 16.917 21.020 hybrid contribution -1.546 -0.302 0.782 1.758 sum -0.334 -12.720 17.698 21.798 Atomic orbital electron populations 1.24336 0.76355 1.09704 1.10049 1.45819 1.16613 1.19470 1.14552 0.73476 1.22719 1.04749 0.98204 0.81015 1.19211 0.98440 1.02447 0.98753 1.20975 0.95249 0.99544 0.96840 1.21254 1.00467 0.96780 0.96461 1.21925 0.92457 0.93997 0.98505 1.23214 0.96645 0.98745 0.93995 1.16734 0.83948 0.81065 0.83531 1.90822 1.80045 1.55611 1.31961 1.90763 1.27700 1.73617 1.67607 1.21408 0.98169 0.92495 0.95778 1.22691 1.06471 0.98731 0.79772 1.19435 0.92001 1.00490 0.98720 1.21924 1.00262 0.91765 0.95127 1.21645 0.91581 0.99956 0.93817 1.22288 0.89717 0.94711 1.03351 1.26198 0.51024 0.98644 0.86802 2.00000 1.83425 1.56916 1.69163 1.99925 1.66221 1.87342 1.62358 1.99920 1.89894 1.83281 1.45410 1.99924 1.95356 1.36231 1.84273 1.99922 1.76155 1.45996 1.95376 1.21711 0.96327 1.01433 0.91945 0.85564 0.86611 0.84621 0.84388 0.84756 0.86052 0.85378 0.84364 0.84765 0.83239 0.82403 0.80529 0.79213 0.78972 0.79302 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 418. 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 1.13 8.11 60.07 0.49 1.61 16 2 N -0.39 7.59 0.47 -245.82 -0.12 7.47 16 3 H 0.43 -8.58 8.30 -39.29 -0.33 -8.91 16 4 C 0.05 -0.84 4.81 -4.97 -0.02 -0.86 16 5 C -0.19 1.40 4.72 -104.68 -0.49 0.91 16 6 C -0.11 0.64 7.82 -39.47 -0.31 0.33 16 7 C -0.13 0.11 10.03 -39.64 -0.40 -0.29 16 8 C -0.05 -0.26 9.60 -39.15 -0.38 -0.63 16 9 C -0.12 -0.96 5.87 -105.00 -0.62 -1.58 16 10 C 0.51 8.90 8.01 34.52 0.28 9.18 16 11 O -0.67 -14.63 17.25 -20.54 -0.35 -14.99 16 12 O -0.68 -13.49 17.24 -20.53 -0.35 -13.84 16 13 C -0.06 0.01 9.25 -39.14 -0.36 -0.36 16 14 C 0.04 -0.95 4.81 -4.98 -0.02 -0.97 16 15 C -0.11 1.92 4.72 -104.62 -0.49 1.43 16 16 C -0.07 1.31 9.70 -39.59 -0.38 0.92 16 17 C -0.05 0.82 10.05 -39.59 -0.40 0.42 16 18 C -0.08 0.97 8.62 -39.58 -0.34 0.63 16 19 C 0.38 -3.46 4.82 -39.59 -0.19 -3.65 16 20 F -0.10 -0.53 16.66 2.25 0.04 -0.49 16 21 F -0.16 -0.15 15.32 2.25 0.03 -0.11 16 22 F -0.19 0.10 15.30 2.25 0.03 0.13 16 23 F -0.16 -0.13 15.31 2.25 0.03 -0.09 16 24 F -0.18 -0.01 15.32 2.25 0.03 0.03 16 25 C -0.10 1.35 6.41 -39.58 -0.25 1.09 16 26 H 0.13 -2.48 8.08 -51.93 -0.42 -2.90 16 27 H 0.12 -2.08 5.94 -51.93 -0.31 -2.39 16 28 H 0.14 -2.08 5.92 -51.93 -0.31 -2.39 16 29 H 0.14 -2.39 7.96 -51.93 -0.41 -2.80 16 30 H 0.13 -2.44 8.03 -51.93 -0.42 -2.86 16 31 H 0.12 -1.22 7.92 -52.49 -0.42 -1.63 16 32 H 0.13 -0.31 8.06 -52.49 -0.42 -0.74 16 33 H 0.14 1.02 7.65 -52.49 -0.40 0.62 16 34 H 0.13 -0.09 7.65 -52.49 -0.40 -0.49 16 35 H 0.15 -3.42 8.03 -51.93 -0.42 -3.84 16 36 H 0.16 -3.73 7.97 -51.93 -0.41 -4.14 16 37 H 0.18 -3.65 8.06 -52.48 -0.42 -4.08 16 38 H 0.19 -3.31 8.06 -52.49 -0.42 -3.73 16 39 H 0.19 -2.10 7.40 -52.49 -0.39 -2.49 16 40 H 0.19 -2.80 7.30 -52.49 -0.38 -3.19 16 LS Contribution 352.55 15.07 5.31 5.31 Total: 0.00 -48.83 352.55 -5.52 -54.34 By element: Atomic # 1 Polarization: -39.68 SS G_CDS: -6.28 Total: -45.96 kcal Atomic # 6 Polarization: 12.09 SS G_CDS: -3.90 Total: 8.19 kcal Atomic # 7 Polarization: 7.59 SS G_CDS: -0.12 Total: 7.47 kcal Atomic # 8 Polarization: -28.12 SS G_CDS: -0.71 Total: -28.83 kcal Atomic # 9 Polarization: -0.71 SS G_CDS: 0.18 Total: -0.53 kcal Total LS contribution 5.31 Total: 5.31 kcal Total: -48.83 -5.52 -54.34 kcal The number of atoms in the molecule is 40 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. REAL300018534615.mol2 41 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 461.058 kcal (2) G-P(sol) polarization free energy of solvation -48.826 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 412.232 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.519 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.345 kcal (6) G-S(sol) free energy of system = (1) + (5) 406.713 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.82 seconds