Wall clock time and date at job start Wed Jan 15 2020 09:14:13 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 1.50700 * 109.46957 * 179.97438 * 6 5 4 8 8 O 1.21922 * 120.00215 * 0.02562 * 7 6 5 9 9 O 1.21918 * 119.99753 * 179.97438 * 7 6 5 10 10 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 11 11 C 1.50704 * 109.46950 * 294.99510 * 10 2 1 12 12 C 1.38206 * 120.00403 * 270.27393 * 11 10 2 13 13 C 1.38249 * 120.00218 * 180.02562 * 12 11 10 14 14 C 1.38216 * 120.00147 * 359.97438 * 13 12 11 15 15 C 1.38253 * 119.99684 * 359.97438 * 14 13 12 16 Xx 1.81004 * 119.99949 * 179.97438 * 15 14 13 17 16 F 7.25788 * 52.12948 * 91.23428 * 2 1 3 18 17 F 1.61005 * 89.99591 * 314.99947 * 16 15 14 19 18 F 1.60992 * 90.00258 * 134.99984 * 16 15 14 20 19 F 1.60993 * 89.99957 * 44.99685 * 16 15 14 21 20 F 1.61004 * 89.99954 * 225.00157 * 16 15 14 22 21 C 1.38211 * 120.00276 * 359.81782 * 15 14 13 23 22 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 24 23 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 25 24 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 26 25 H 1.09000 * 109.47275 * 184.99740 * 4 2 1 27 26 H 1.08994 * 109.47490 * 305.00235 * 4 2 1 28 27 H 1.09000 * 109.47312 * 299.99631 * 5 4 2 29 28 H 1.08998 * 109.47141 * 60.00511 * 5 4 2 30 29 H 1.09000 * 109.47044 * 300.00107 * 6 5 4 31 30 H 1.09007 * 109.46604 * 60.00229 * 6 5 4 32 31 H 1.08993 * 109.47334 * 54.99719 * 10 2 1 33 32 H 1.09003 * 109.46998 * 175.00272 * 10 2 1 34 33 H 1.08004 * 120.00014 * 359.97438 * 12 11 10 35 34 H 1.08001 * 120.00156 * 179.97438 * 13 12 11 36 35 H 1.08002 * 120.00171 * 179.97438 * 14 13 12 37 36 H 1.07994 * 120.00157 * 180.02562 * 22 15 14 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 1.6651 0.1550 -4.9221 8 8 1.0315 1.1903 -4.8082 9 8 1.9766 -0.2505 -6.0289 10 6 1.9587 -0.6926 1.1994 11 6 1.5601 0.0858 2.4268 12 6 2.3974 1.0654 2.9261 13 6 2.0320 1.7790 4.0524 14 6 0.8289 1.5132 4.6787 15 6 -0.0093 0.5340 4.1786 16 9 -2.9864 -0.1234 5.7280 17 9 -0.8457 0.2147 6.4295 18 9 -2.3231 0.1560 3.5691 19 9 -1.8732 1.7649 5.1161 20 9 -1.2956 -1.3943 4.8825 21 6 0.3541 -0.1765 3.0502 22 1 -0.3634 -1.0276 -0.0005 23 1 -0.3633 0.5138 0.8900 24 1 -0.3633 0.5139 -0.8900 25 1 3.0450 -0.7707 -1.1559 26 1 1.5241 -1.6909 -1.2455 27 1 0.4676 0.1760 -2.4892 28 1 1.9886 1.0963 -2.3996 29 1 3.1507 -0.7010 -3.6509 30 1 1.6300 -1.6218 -3.7409 31 1 1.5241 -1.6910 1.2453 32 1 3.0450 -0.7707 1.1557 33 1 3.3377 1.2728 2.4369 34 1 2.6865 2.5442 4.4428 35 1 0.5436 2.0704 5.5588 36 1 -0.3008 -0.9411 2.6593 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300010106954.mol2 37 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 09:14:13 Heat of formation + Delta-G solvation = 369.709218 kcal Electronic energy + Delta-G solvation = -27053.807811 eV Core-core repulsion = 22052.413343 eV Total energy + Delta-G solvation = -5001.394468 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 301.119 amu Computer time = 22.05 seconds Orbital eigenvalues (eV) -44.43112 -44.27303 -44.17417 -44.08340 -44.02898 -43.95179 -41.80589 -38.49608 -35.82612 -34.05096 -33.79843 -33.36268 -30.80823 -29.30836 -26.96176 -25.46022 -24.43253 -23.42838 -20.70135 -19.80969 -19.48644 -18.85534 -18.46139 -18.26411 -17.11346 -16.71637 -16.29632 -16.05620 -15.72226 -15.42351 -15.25235 -15.16729 -14.98771 -14.91430 -14.77997 -14.62892 -14.58904 -14.56650 -14.52306 -14.35293 -14.21813 -14.15860 -13.94891 -13.89552 -13.74567 -13.60054 -13.38766 -13.09329 -12.47315 -12.46089 -12.07605 -12.01049 -11.92414 -11.74193 -11.40025 -8.89397 -8.76329 -8.39556 -5.35433 -4.83119 -4.10420 -2.05625 -1.84067 -0.51328 0.59320 0.97588 1.43502 1.48462 1.62282 1.85635 1.92151 2.06495 2.25915 2.35403 2.57125 2.67732 2.71224 2.78026 2.89710 3.03248 3.09469 3.22083 3.29246 3.34417 3.37863 3.53725 3.69800 3.97710 4.20033 4.38675 4.69444 5.25407 5.44300 5.49065 9.33982 9.63204 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 -0.386 5.386 3 H 0.426 0.574 4 C -0.014 4.014 5 C -0.121 4.121 6 C -0.184 4.184 7 C 0.488 3.512 8 O -0.697 6.697 9 O -0.686 6.686 10 C 0.044 3.956 11 C -0.105 4.105 12 C -0.074 4.074 13 C -0.054 4.054 14 C -0.083 4.083 15 C 0.381 3.619 16 F -0.093 7.093 17 F -0.162 7.162 18 F -0.184 7.184 19 F -0.162 7.162 20 F -0.175 7.175 21 C -0.096 4.096 22 H 0.127 0.873 23 H 0.115 0.885 24 H 0.140 0.860 25 H 0.130 0.870 26 H 0.129 0.871 27 H 0.086 0.914 28 H 0.085 0.915 29 H 0.068 0.932 30 H 0.068 0.932 31 H 0.149 0.851 32 H 0.156 0.844 33 H 0.176 0.824 34 H 0.190 0.810 35 H 0.193 0.807 36 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.995 -0.437 21.095 23.347 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 0.262 0.738 4 C -0.134 4.134 5 C -0.159 4.159 6 C -0.224 4.224 7 C 0.322 3.678 8 O -0.613 6.613 9 O -0.601 6.601 10 C -0.077 4.077 11 C -0.105 4.105 12 C -0.092 4.092 13 C -0.071 4.071 14 C -0.101 4.101 15 C 0.374 3.626 16 F -0.093 7.093 17 F -0.160 7.160 18 F -0.182 7.182 19 F -0.160 7.160 20 F -0.173 7.173 21 C -0.114 4.114 22 H 0.145 0.855 23 H 0.133 0.867 24 H 0.158 0.842 25 H 0.148 0.852 26 H 0.147 0.853 27 H 0.105 0.895 28 H 0.103 0.897 29 H 0.087 0.913 30 H 0.087 0.913 31 H 0.167 0.833 32 H 0.174 0.826 33 H 0.193 0.807 34 H 0.207 0.793 35 H 0.210 0.790 36 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges 9.816 -0.511 20.716 22.929 hybrid contribution -1.142 -0.307 1.183 1.673 sum 8.674 -0.818 21.899 23.569 Atomic orbital electron populations 1.24353 0.76056 1.10064 1.10044 1.45578 1.16688 1.19144 1.14847 0.73797 1.24504 1.04717 1.00673 0.83466 1.21891 1.03713 0.99550 0.90724 1.22694 1.01188 1.01326 0.97241 1.18143 0.79591 0.83858 0.86195 1.90664 1.50495 1.30197 1.89989 1.90737 1.65046 1.75586 1.28692 1.22701 1.06299 0.98869 0.79874 1.19457 0.91961 1.00380 0.98739 1.21877 1.00158 0.91963 0.95249 1.21616 0.91628 1.00028 0.93859 1.22274 0.89741 0.94731 1.03335 1.26184 0.51075 0.98571 0.86755 2.00000 1.83023 1.57050 1.69272 1.99924 1.66091 1.87540 1.62491 1.99920 1.89673 1.83292 1.45300 1.99924 1.95345 1.36315 1.84444 1.99922 1.76222 1.45805 1.95334 1.21743 0.96362 1.01397 0.91901 0.85476 0.86692 0.84207 0.85220 0.85306 0.89536 0.89655 0.91340 0.91349 0.83308 0.82597 0.80708 0.79317 0.78978 0.79243 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 594. 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 1.10 8.39 60.07 0.50 1.61 16 2 N -0.39 7.58 0.47 -244.37 -0.12 7.46 16 3 H 0.43 -9.16 8.31 -39.29 -0.33 -9.49 16 4 C -0.01 0.21 4.64 -3.82 -0.02 0.19 16 5 C -0.12 0.62 4.28 -26.73 -0.11 0.51 16 6 C -0.18 -0.74 5.78 -27.88 -0.16 -0.90 16 7 C 0.49 7.92 8.05 36.01 0.29 8.21 16 8 O -0.70 -13.11 16.88 -20.23 -0.34 -13.45 16 9 O -0.69 -15.30 18.00 -20.22 -0.36 -15.66 16 10 C 0.04 -0.93 4.81 -4.98 -0.02 -0.95 16 11 C -0.10 1.92 4.72 -104.62 -0.49 1.43 16 12 C -0.07 1.39 9.70 -39.59 -0.38 1.01 16 13 C -0.05 0.88 10.05 -39.59 -0.40 0.48 16 14 C -0.08 1.00 8.62 -39.58 -0.34 0.66 16 15 C 0.38 -3.49 4.82 -39.59 -0.19 -3.68 16 16 F -0.09 -0.53 16.66 2.25 0.04 -0.50 16 17 F -0.16 -0.15 15.32 2.25 0.03 -0.12 16 18 F -0.18 0.04 15.30 2.25 0.03 0.08 16 19 F -0.16 -0.12 15.31 2.25 0.03 -0.09 16 20 F -0.17 -0.06 15.32 2.25 0.03 -0.02 16 21 C -0.10 1.33 6.41 -39.58 -0.25 1.08 16 22 H 0.13 -2.30 8.08 -51.93 -0.42 -2.72 16 23 H 0.11 -2.05 5.94 -51.93 -0.31 -2.36 16 24 H 0.14 -2.09 6.28 -51.93 -0.33 -2.42 16 25 H 0.13 -2.16 8.02 -51.93 -0.42 -2.58 16 26 H 0.13 -2.02 8.09 -51.93 -0.42 -2.44 16 27 H 0.09 -0.36 6.36 -51.93 -0.33 -0.69 16 28 H 0.08 -0.38 8.10 -51.93 -0.42 -0.80 16 29 H 0.07 0.18 8.14 -51.93 -0.42 -0.24 16 30 H 0.07 0.20 8.14 -51.92 -0.42 -0.23 16 31 H 0.15 -3.26 8.03 -51.93 -0.42 -3.68 16 32 H 0.16 -3.66 7.97 -51.93 -0.41 -4.08 16 33 H 0.18 -3.80 8.06 -52.48 -0.42 -4.22 16 34 H 0.19 -3.45 8.06 -52.49 -0.42 -3.87 16 35 H 0.19 -2.17 7.40 -52.49 -0.39 -2.56 16 36 H 0.19 -2.72 7.30 -52.49 -0.38 -3.11 16 LS Contribution 315.83 15.07 4.76 4.76 Total: 0.00 -49.65 315.83 -3.73 -53.38 By element: Atomic # 1 Polarization: -39.23 SS G_CDS: -6.26 Total: -45.49 kcal Atomic # 6 Polarization: 11.22 SS G_CDS: -1.58 Total: 9.64 kcal Atomic # 7 Polarization: 7.58 SS G_CDS: -0.12 Total: 7.46 kcal Atomic # 8 Polarization: -28.40 SS G_CDS: -0.71 Total: -29.11 kcal Atomic # 9 Polarization: -0.82 SS G_CDS: 0.18 Total: -0.65 kcal Total LS contribution 4.76 Total: 4.76 kcal Total: -49.65 -3.73 -53.38 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. REAL300010106954.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 423.090 kcal (2) G-P(sol) polarization free energy of solvation -49.648 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 373.442 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.733 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.381 kcal (6) G-S(sol) free energy of system = (1) + (5) 369.709 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.05 seconds