Wall clock time and date at job start Thu Jan 16 2020 22:07:19 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= -1 * 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 C 1.53006 * 1 3 3 H 1.08994 * 115.54705 * 2 1 4 4 C 1.53002 * 117.49694 * 214.33263 * 2 1 3 5 5 C 1.52998 * 117.49745 * 145.67432 * 2 1 3 6 6 C 1.52997 * 117.50519 * 0.02562 * 5 2 1 7 7 N 1.46506 * 109.46911 * 179.97438 * 6 5 2 8 8 S 1.65604 * 119.99820 * 164.99827 * 7 6 5 9 9 O 1.42098 * 106.40118 * 178.54245 * 8 7 6 10 10 O 1.42101 * 106.40176 * 311.46573 * 8 7 6 11 11 C 1.76198 * 107.21689 * 65.00464 * 8 7 6 12 12 C 1.38209 * 119.99955 * 270.27370 * 11 8 7 13 13 C 1.38260 * 119.99967 * 180.02562 * 12 11 8 14 14 C 1.38206 * 120.00181 * 359.97318 * 13 12 11 15 15 C 1.38262 * 120.00099 * 359.97438 * 14 13 12 16 Xx 1.80993 * 120.00251 * 179.97438 * 15 14 13 17 16 F 9.20258 * 106.05937 * 139.73092 * 4 1 2 18 17 F 1.60998 * 90.00379 * 315.00374 * 16 15 14 19 18 F 1.60997 * 90.00078 * 135.00168 * 16 15 14 20 19 F 1.61002 * 89.99970 * 45.00250 * 16 15 14 21 20 F 1.60994 * 90.00186 * 225.00126 * 16 15 14 22 21 C 1.38216 * 119.99475 * 359.81316 * 15 14 13 23 22 C 1.50697 * 117.50131 * 214.97871 * 5 2 1 24 23 O 1.21927 * 120.00419 * 240.00373 * 23 5 2 25 24 O 1.21925 * 119.99857 * 60.00349 * 23 5 2 26 25 H 1.09001 * 109.47002 * 274.41160 * 1 2 3 27 26 H 1.08993 * 109.46955 * 34.41597 * 1 2 3 28 27 H 1.09000 * 109.47050 * 154.41426 * 1 2 3 29 28 H 1.08998 * 117.50044 * 0.02562 * 4 2 1 30 29 H 1.09002 * 117.49707 * 145.01433 * 4 2 1 31 30 H 1.08995 * 109.47554 * 299.99333 * 6 5 2 32 31 H 1.09005 * 109.47122 * 60.00261 * 6 5 2 33 32 H 0.96993 * 120.00429 * 345.00727 * 7 6 5 34 33 H 1.08004 * 119.99973 * 359.97438 * 12 11 8 35 34 H 1.08000 * 119.99702 * 179.97438 * 13 12 11 36 35 H 1.08006 * 120.00510 * 179.97438 * 14 13 12 37 36 H 1.07997 * 119.99887 * 179.97438 * 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 6 1.5301 0.0000 0.0000 3 1 2.0001 0.9834 0.0000 4 6 2.2365 -1.1207 -0.7654 5 6 2.2365 -1.1208 0.7653 6 6 1.3590 -2.1562 1.4715 7 7 2.2104 -3.1411 2.1434 8 16 1.5643 -4.1536 3.2834 9 8 2.6219 -4.9989 3.7149 10 8 0.8138 -3.3339 4.1690 11 6 0.4021 -5.1914 2.4606 12 6 -0.9184 -4.7984 2.3504 13 6 -1.8304 -5.6130 1.7052 14 6 -1.4216 -6.8199 1.1701 15 6 -0.1004 -7.2125 1.2794 16 9 0.9122 -10.1989 -0.0435 17 9 -0.8622 -9.5109 1.2075 18 9 1.7318 -8.0758 -0.0494 19 9 -0.3917 -8.4774 -0.7659 20 9 1.2614 -9.1092 1.9241 21 6 0.8122 -6.3961 1.9205 22 6 3.5293 -0.7808 1.4610 23 8 4.5563 -1.3639 1.1581 24 8 3.5482 0.0773 2.3270 25 1 -0.3633 0.0791 1.0246 26 1 -0.3633 0.8477 -0.5808 27 1 -0.3633 -0.9269 -0.4438 28 1 1.6112 -1.8578 -1.2694 29 1 3.1715 -0.8747 -1.2687 30 1 0.7294 -1.6571 2.2081 31 1 0.7300 -2.6605 0.7378 32 1 3.1526 -3.2000 1.9206 33 1 -1.2379 -3.8555 2.7690 34 1 -2.8624 -5.3061 1.6195 35 1 -2.1342 -7.4564 0.6664 36 1 1.8441 -6.7029 2.0063 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 CHARGE=-1 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 REAL300017834662.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 22:07:19 Heat of formation + Delta-G solvation = 229.757958 kcal Electronic energy + Delta-G solvation = -33809.704687 eV Core-core repulsion = 28011.232797 eV Total energy + Delta-G solvation = -5798.471890 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 16.62 seconds Orbital eigenvalues (eV) -43.53367 -43.47164 -42.86126 -42.60833 -42.53861 -40.47857 -38.75496 -37.42866 -36.03511 -35.77123 -34.21404 -32.64187 -32.29998 -31.97812 -28.27791 -26.07277 -24.45315 -23.52849 -22.02719 -20.15112 -19.60641 -18.48910 -17.88804 -17.39734 -16.85334 -16.74193 -15.71945 -15.29956 -14.99238 -14.66402 -14.46236 -14.34247 -14.24882 -13.93204 -13.84115 -13.70345 -13.46172 -13.38232 -13.26963 -13.14773 -13.04487 -12.99713 -12.83556 -12.59055 -12.57174 -12.42850 -12.34259 -12.27039 -12.24822 -12.18536 -12.15343 -12.11674 -11.62358 -11.38907 -11.23381 -11.11806 -10.89909 -10.66999 -10.35621 -10.03309 -9.67791 -9.49679 -8.94290 -7.74795 -7.63999 -7.20118 -4.13528 -3.82639 -2.53815 -0.55160 -0.17740 0.10223 2.07031 2.84828 3.22376 3.38605 3.51093 3.81744 3.86346 3.93542 4.36620 4.43195 4.54583 4.75775 4.88335 4.94407 4.97044 5.20119 5.26401 5.30838 5.48664 5.55967 5.68524 5.78492 6.00976 6.08992 6.15318 6.30620 6.43311 6.66738 6.82238 6.87821 7.24465 10.41188 10.83664 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013215 B = 0.003507 C = 0.003437 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2118.250951 B = 7981.659986 C = 8143.710486 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.120 4.120 2 C -0.137 4.137 3 H 0.102 0.898 4 C -0.161 4.161 5 C -0.185 4.185 6 C 0.168 3.832 7 N -1.092 6.092 8 S 2.692 3.308 9 O -0.939 6.939 10 O -0.932 6.932 11 C -0.632 4.632 12 C -0.007 4.007 13 C -0.086 4.086 14 C -0.061 4.061 15 C 0.340 3.660 16 F -0.003 7.003 17 F -0.240 7.240 18 F -0.216 7.216 19 F -0.184 7.184 20 F -0.114 7.114 21 C -0.010 4.010 22 C 0.527 3.473 23 O -0.688 6.688 24 O -0.683 6.683 25 H 0.059 0.941 26 H 0.056 0.944 27 H 0.050 0.950 28 H 0.084 0.916 29 H 0.092 0.908 30 H 0.082 0.918 31 H 0.057 0.943 32 H 0.438 0.562 33 H 0.181 0.819 34 H 0.184 0.816 35 H 0.185 0.815 36 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -18.020 -9.067 -1.722 20.246 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 -0.177 4.177 2 C -0.157 4.157 3 H 0.120 0.880 4 C -0.198 4.198 5 C -0.189 4.189 6 C 0.043 3.957 7 N -0.859 5.859 8 S 2.773 3.227 9 O -0.928 6.928 10 O -0.922 6.922 11 C -0.711 4.711 12 C -0.026 4.026 13 C -0.104 4.104 14 C -0.079 4.079 15 C 0.331 3.669 16 F -0.003 7.003 17 F -0.236 7.236 18 F -0.213 7.213 19 F -0.182 7.182 20 F -0.113 7.113 21 C -0.029 4.029 22 C 0.361 3.639 23 O -0.604 6.604 24 O -0.597 6.597 25 H 0.078 0.922 26 H 0.075 0.925 27 H 0.069 0.931 28 H 0.102 0.898 29 H 0.110 0.890 30 H 0.100 0.900 31 H 0.075 0.925 32 H 0.278 0.722 33 H 0.199 0.801 34 H 0.201 0.799 35 H 0.202 0.798 36 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges -17.691 -9.024 -0.629 19.869 hybrid contribution 0.065 -1.639 -1.571 2.271 sum -17.625 -10.662 -2.200 20.717 Atomic orbital electron populations 1.21359 0.93676 1.01106 1.01553 1.22210 0.94103 0.95019 1.04343 0.87990 1.23024 1.01884 1.00781 0.94132 1.23411 1.03109 0.98266 0.94091 1.20658 0.91296 0.88257 0.95523 1.55351 1.21898 1.47504 1.61154 1.02539 0.73357 0.73310 0.73537 1.93646 1.52660 1.67535 1.78995 1.93643 1.73227 1.65829 1.59482 1.32338 1.14501 1.07194 1.17054 1.21684 0.90261 1.00282 0.90340 1.21653 1.02310 0.89272 0.97137 1.22104 0.92778 0.95871 0.97141 1.26741 0.90018 0.54463 0.95663 1.99967 1.74509 1.28088 1.97706 1.99925 1.37465 1.92151 1.94089 1.99926 1.88549 1.80447 1.52345 1.99916 1.80451 1.42335 1.95481 1.99956 1.44845 1.79682 1.86801 1.21450 1.03675 0.87796 0.89967 1.17262 0.84079 0.81501 0.81064 1.90659 1.35258 1.61381 1.73064 1.90662 1.88774 1.40971 1.39325 0.92198 0.92542 0.93053 0.89762 0.88964 0.89995 0.92538 0.72150 0.80135 0.79916 0.79796 0.79166 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 281. 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 -0.12 -1.56 9.21 37.16 0.34 -1.22 16 2 C -0.14 -2.51 6.11 -90.62 -0.55 -3.06 16 3 H 0.10 2.04 8.14 -51.93 -0.42 1.62 16 4 C -0.16 -2.98 9.50 -26.69 -0.25 -3.23 16 5 C -0.18 -4.00 2.35 -155.63 -0.37 -4.36 16 6 C 0.17 2.79 5.38 -4.04 -0.02 2.77 16 7 N -1.09 -18.76 5.62 -10.61 -0.06 -18.82 16 8 S 2.69 37.94 5.74 -107.50 -0.62 37.32 16 9 O -0.94 -15.73 17.28 -57.17 -0.99 -16.72 16 10 O -0.93 -14.42 16.76 -57.17 -0.96 -15.38 16 11 C -0.63 -6.05 5.95 -39.59 -0.24 -6.29 16 12 C -0.01 -0.04 9.52 -39.58 -0.38 -0.42 16 13 C -0.09 -0.31 10.05 -39.59 -0.40 -0.71 16 14 C -0.06 -0.39 8.62 -39.58 -0.34 -0.73 16 15 C 0.34 3.61 4.82 -39.58 -0.19 3.42 16 16 F 0.00 -0.05 16.66 2.25 0.04 -0.01 16 17 F -0.24 -3.62 15.31 2.25 0.03 -3.58 16 18 F -0.22 -3.65 15.30 2.25 0.03 -3.62 16 19 F -0.18 -2.80 15.31 2.25 0.03 -2.76 16 20 F -0.11 -1.79 15.31 2.25 0.03 -1.76 16 21 C -0.01 -0.11 8.10 -39.58 -0.32 -0.43 16 22 C 0.53 15.70 6.08 36.00 0.22 15.91 16 23 O -0.69 -22.37 17.28 -20.23 -0.35 -22.72 16 24 O -0.68 -22.94 18.00 -20.23 -0.36 -23.30 16 25 H 0.06 0.75 8.02 -51.93 -0.42 0.33 16 26 H 0.06 0.64 8.14 -51.93 -0.42 0.22 16 27 H 0.05 0.55 7.77 -51.93 -0.40 0.15 16 28 H 0.08 1.27 7.96 -51.93 -0.41 0.85 16 29 H 0.09 1.86 8.14 -51.93 -0.42 1.43 16 30 H 0.08 1.27 7.63 -51.93 -0.40 0.87 16 31 H 0.06 0.67 7.77 -51.93 -0.40 0.27 16 32 H 0.44 8.73 7.27 -34.47 -0.25 8.48 16 33 H 0.18 0.68 7.62 -52.48 -0.40 0.28 16 34 H 0.18 -0.13 8.06 -52.49 -0.42 -0.55 16 35 H 0.18 0.90 7.40 -52.48 -0.39 0.51 16 36 H 0.19 2.13 6.96 -52.49 -0.37 1.77 16 LS Contribution 345.15 15.07 5.20 5.20 Total: -1.00 -42.69 345.15 -5.58 -48.27 By element: Atomic # 1 Polarization: 21.36 SS G_CDS: -5.13 Total: 16.23 kcal Atomic # 6 Polarization: 4.14 SS G_CDS: -2.50 Total: 1.65 kcal Atomic # 7 Polarization: -18.76 SS G_CDS: -0.06 Total: -18.82 kcal Atomic # 8 Polarization: -75.46 SS G_CDS: -2.66 Total: -78.12 kcal Atomic # 9 Polarization: -11.91 SS G_CDS: 0.18 Total: -11.73 kcal Atomic # 16 Polarization: 37.94 SS G_CDS: -0.62 Total: 37.32 kcal Total LS contribution 5.20 Total: 5.20 kcal Total: -42.69 -5.58 -48.27 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. REAL300017834662.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 278.032 kcal (2) G-P(sol) polarization free energy of solvation -42.689 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 235.342 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.584 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.274 kcal (6) G-S(sol) free energy of system = (1) + (5) 229.758 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.62 seconds