Wall clock time and date at job start Mon Jan 13 2020 20:10:14 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 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.53002 * 109.47623 * 84.99672 * 3 2 1 5 5 C 1.52995 * 109.47532 * 179.97438 * 4 3 2 6 6 C 1.52999 * 109.47234 * 180.02562 * 5 4 3 7 7 C 1.50700 * 109.47070 * 180.02562 * 6 5 4 8 8 O 1.21918 * 120.00017 * 359.97438 * 7 6 5 9 9 O 1.21922 * 119.99770 * 180.02562 * 7 6 5 10 10 S 1.65599 * 120.00145 * 179.97438 * 2 1 3 11 11 O 1.42101 * 106.40069 * 203.54073 * 10 2 1 12 12 O 1.42101 * 106.40241 * 336.46277 * 10 2 1 13 13 C 1.76196 * 107.21563 * 90.00239 * 10 2 1 14 14 C 1.38236 * 120.00306 * 270.27260 * 13 10 2 15 15 C 1.38235 * 120.00340 * 180.02562 * 14 13 10 16 16 C 1.38233 * 119.99928 * 359.97438 * 15 14 13 17 Xx 1.81002 * 119.99933 * 179.97438 * 16 15 14 18 17 F 8.58396 * 103.50529 * 245.41763 * 2 1 3 19 18 F 1.60992 * 89.99793 * 134.99829 * 17 16 15 20 19 F 1.61007 * 89.99914 * 315.00012 * 17 16 15 21 20 F 1.61000 * 90.00024 * 225.00209 * 17 16 15 22 21 F 1.61007 * 90.00023 * 44.99777 * 17 16 15 23 22 C 1.38226 * 119.99931 * 359.95662 * 16 15 14 24 23 C 1.38234 * 120.00193 * 90.00169 * 13 10 2 25 24 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 26 25 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 27 26 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 28 27 H 1.08995 * 109.47319 * 204.99907 * 3 2 1 29 28 H 1.09007 * 109.47165 * 324.99657 * 3 2 1 30 29 H 1.09004 * 109.46736 * 300.00451 * 4 3 2 31 30 H 1.09007 * 109.46862 * 59.99799 * 4 3 2 32 31 H 1.08997 * 109.46871 * 300.00102 * 5 4 3 33 32 H 1.09000 * 109.46839 * 59.99856 * 5 4 3 34 33 H 1.08997 * 109.47112 * 299.99755 * 6 5 4 35 34 H 1.08995 * 109.47067 * 60.00199 * 6 5 4 36 35 H 1.08012 * 119.99652 * 359.97438 * 14 13 10 37 36 H 1.07999 * 119.99649 * 179.97438 * 15 14 13 38 37 H 1.08005 * 120.00272 * 180.02562 * 23 16 15 39 38 H 1.07998 * 120.00042 * 0.20509 * 24 13 10 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 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.3436 1.7734 1.4370 5 6 3.1091 3.0981 1.4370 6 6 3.2557 3.6024 2.8740 7 6 4.0091 4.9075 2.8740 8 8 4.3936 5.3894 1.8221 9 8 4.2350 5.4811 3.9259 10 16 2.2931 -1.4341 0.0006 11 8 3.5760 -1.1564 0.5450 12 8 1.4114 -2.4063 0.5455 13 6 2.5539 -1.8864 -1.6822 14 6 1.6168 -2.6578 -2.3438 15 6 1.8217 -3.0131 -3.6639 16 6 2.9634 -2.5966 -4.3226 17 9 3.4697 -3.4722 -7.5901 18 9 3.6808 -1.5535 -6.3878 19 9 2.7831 -4.5715 -5.7139 20 9 4.7596 -3.4412 -5.7114 21 9 1.7043 -2.6839 -6.3903 22 6 3.8998 -1.8242 -3.6614 23 6 3.6930 -1.4653 -2.3425 24 1 -0.3633 -0.0001 -1.0277 25 1 -0.3633 -0.8900 0.5139 26 1 -0.3634 0.8900 0.5138 27 1 3.1857 1.1178 -0.4343 28 1 1.6501 2.0043 -0.5895 29 1 1.3552 1.9244 1.8712 30 1 2.8910 1.0378 2.0265 31 1 4.0973 2.9466 1.0029 32 1 2.5621 3.8338 0.8474 33 1 2.2676 3.7538 3.3085 34 1 3.8029 2.8666 3.4632 35 1 0.7249 -2.9835 -1.8291 36 1 1.0897 -3.6161 -4.1806 37 1 4.7917 -1.4984 -4.1761 38 1 4.4246 -0.8618 -1.8260 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). 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 REAL300008210626.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 20:10:14 Heat of formation + Delta-G solvation = 196.384737 kcal Electronic energy + Delta-G solvation = -33055.096566 eV Core-core repulsion = 27227.866026 eV Total energy + Delta-G solvation = -5827.230540 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 18.01 seconds Orbital eigenvalues (eV) -43.40900 -43.28620 -43.16577 -43.09791 -42.88771 -40.82384 -38.01411 -37.57954 -36.87872 -36.48965 -33.62134 -32.82522 -32.51315 -32.07848 -29.14130 -26.45115 -24.44032 -24.13776 -23.43259 -20.80835 -20.10566 -18.78409 -18.08117 -17.50670 -17.21400 -16.32534 -16.28987 -15.97850 -15.21997 -15.17029 -14.97338 -14.85733 -14.60788 -14.19013 -13.82777 -13.81741 -13.71375 -13.64653 -13.56290 -13.38978 -13.19480 -13.18063 -13.13244 -13.11559 -13.05970 -12.86039 -12.74811 -12.69280 -12.62192 -12.59949 -12.35630 -12.16618 -12.05592 -11.80232 -11.45341 -11.10077 -11.01673 -10.93362 -10.73309 -10.71233 -10.49122 -10.41430 -9.85722 -9.53909 -7.57157 -7.46419 -6.97458 -4.34905 -3.84534 -2.99382 -1.00934 -0.40066 -0.38860 1.68618 2.28795 2.84165 3.00316 3.05171 3.18214 3.61590 3.91968 4.10767 4.14047 4.24806 4.39840 4.45761 4.69935 4.88755 4.92961 4.97449 5.12086 5.30039 5.38664 5.41800 5.54095 5.64074 5.88925 6.07682 6.15101 6.46835 6.49604 6.64905 7.05384 7.15827 7.16933 10.62934 11.00586 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.014600 B = 0.002423 C = 0.002229 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1917.385528 B =11552.290649 C =12559.329412 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.077 3.923 2 N -0.991 5.991 3 C 0.118 3.882 4 C -0.142 4.142 5 C -0.091 4.091 6 C -0.184 4.184 7 C 0.488 3.512 8 O -0.700 6.700 9 O -0.708 6.708 10 S 2.688 3.312 11 O -0.925 6.925 12 O -0.939 6.939 13 C -0.676 4.676 14 C 0.035 3.965 15 C -0.130 4.130 16 C 0.421 3.579 17 F -0.122 7.122 18 F -0.164 7.164 19 F -0.174 7.174 20 F -0.169 7.169 21 F -0.170 7.170 22 C -0.128 4.128 23 C 0.038 3.962 24 H 0.058 0.942 25 H 0.085 0.915 26 H 0.087 0.913 27 H 0.085 0.915 28 H 0.088 0.912 29 H 0.064 0.936 30 H 0.067 0.933 31 H 0.063 0.937 32 H 0.061 0.939 33 H 0.055 0.945 34 H 0.057 0.943 35 H 0.193 0.807 36 H 0.194 0.806 37 H 0.195 0.805 38 H 0.196 0.804 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.838 -22.574 -13.132 28.275 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 -0.068 4.068 2 N -0.831 5.831 3 C -0.006 4.006 4 C -0.181 4.181 5 C -0.130 4.130 6 C -0.224 4.224 7 C 0.324 3.676 8 O -0.617 6.617 9 O -0.625 6.625 10 S 2.771 3.229 11 O -0.915 6.915 12 O -0.929 6.929 13 C -0.756 4.756 14 C 0.016 3.984 15 C -0.148 4.148 16 C 0.414 3.586 17 F -0.122 7.122 18 F -0.162 7.162 19 F -0.172 7.172 20 F -0.167 7.167 21 F -0.169 7.169 22 C -0.146 4.146 23 C 0.019 3.981 24 H 0.076 0.924 25 H 0.103 0.897 26 H 0.106 0.894 27 H 0.103 0.897 28 H 0.106 0.894 29 H 0.083 0.917 30 H 0.085 0.915 31 H 0.082 0.918 32 H 0.080 0.920 33 H 0.074 0.926 34 H 0.076 0.924 35 H 0.210 0.790 36 H 0.211 0.789 37 H 0.212 0.788 38 H 0.213 0.787 Dipole moment (debyes) X Y Z Total from point charges -10.380 -22.694 -12.456 27.891 hybrid contribution -0.040 -0.689 -2.275 2.378 sum -10.420 -23.383 -14.732 29.536 Atomic orbital electron populations 1.21743 0.77513 1.05208 1.02350 1.57428 1.15799 1.21337 1.88502 1.21644 0.96045 0.83468 0.99446 1.22162 1.01512 0.99304 0.95111 1.21155 0.99876 0.93427 0.98501 1.22574 1.01520 1.02902 0.95399 1.18327 0.78995 0.84176 0.86084 1.90588 1.61924 1.71332 1.37824 1.90616 1.67112 1.66549 1.38231 1.02746 0.74093 0.73053 0.72980 1.93689 1.39724 1.84064 1.73986 1.93620 1.65825 1.58901 1.74509 1.32274 1.02673 1.10480 1.30137 1.21269 0.98601 0.90863 0.87643 1.22067 0.97070 1.03157 0.92538 1.27141 0.95585 0.96504 0.39359 1.99999 1.78739 1.34878 1.98562 1.99921 1.95398 1.23228 1.97675 1.99923 1.97458 1.36311 1.83486 1.99923 1.61985 1.71226 1.83556 1.99920 1.56809 1.62474 1.97670 1.22125 1.02277 0.97704 0.92500 1.21377 0.95431 0.93587 0.87674 0.92360 0.89651 0.89400 0.89713 0.89397 0.91736 0.91452 0.91808 0.92004 0.92612 0.92429 0.79012 0.78926 0.78766 0.78679 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 356. 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 0.08 0.34 10.68 59.85 0.64 0.97 16 2 N -0.99 -6.47 3.18 -121.75 -0.39 -6.85 16 3 C 0.12 1.04 5.32 -4.04 -0.02 1.01 16 4 C -0.14 -1.87 5.54 -26.73 -0.15 -2.01 16 5 C -0.09 -1.73 4.50 -26.73 -0.12 -1.85 16 6 C -0.18 -4.46 5.78 -27.88 -0.16 -4.62 16 7 C 0.49 16.01 8.05 36.01 0.29 16.30 16 8 O -0.70 -24.45 16.88 -20.22 -0.34 -24.79 16 9 O -0.71 -25.93 18.00 -20.23 -0.36 -26.29 16 10 S 2.69 18.38 5.65 -107.50 -0.61 17.78 16 11 O -0.92 -9.36 16.25 -57.17 -0.93 -10.29 16 12 O -0.94 -7.84 15.89 -57.17 -0.91 -8.75 16 13 C -0.68 -2.68 5.97 -39.58 -0.24 -2.91 16 14 C 0.03 0.08 9.52 -39.58 -0.38 -0.29 16 15 C -0.13 -0.50 8.62 -39.58 -0.34 -0.84 16 16 C 0.42 2.84 4.82 -39.59 -0.19 2.65 16 17 F -0.12 -2.03 16.67 2.25 0.04 -1.99 16 18 F -0.16 -2.16 15.30 2.25 0.03 -2.13 16 19 F -0.17 -2.24 15.32 2.25 0.03 -2.20 16 20 F -0.17 -2.23 15.32 2.25 0.03 -2.20 16 21 F -0.17 -2.18 15.31 2.25 0.03 -2.15 16 22 C -0.13 -0.59 8.62 -39.58 -0.34 -0.93 16 23 C 0.04 0.13 9.52 -39.58 -0.38 -0.25 16 24 H 0.06 0.12 8.14 -51.93 -0.42 -0.30 16 25 H 0.08 0.34 7.02 -51.93 -0.36 -0.03 16 26 H 0.09 0.40 8.07 -51.93 -0.42 -0.02 16 27 H 0.08 0.64 7.61 -51.93 -0.40 0.25 16 28 H 0.09 0.65 8.11 -51.93 -0.42 0.23 16 29 H 0.06 0.78 8.14 -51.93 -0.42 0.36 16 30 H 0.07 0.93 8.14 -51.93 -0.42 0.50 16 31 H 0.06 1.26 8.10 -51.93 -0.42 0.84 16 32 H 0.06 1.19 8.10 -51.93 -0.42 0.77 16 33 H 0.06 1.25 8.14 -51.93 -0.42 0.83 16 34 H 0.06 1.32 8.14 -51.93 -0.42 0.90 16 35 H 0.19 -0.07 7.62 -52.48 -0.40 -0.47 16 36 H 0.19 0.48 7.40 -52.49 -0.39 0.09 16 37 H 0.20 0.71 7.40 -52.48 -0.39 0.32 16 38 H 0.20 0.33 7.62 -52.49 -0.40 -0.07 16 LS Contribution 358.48 15.07 5.40 5.40 Total: -1.00 -47.57 358.48 -5.48 -53.04 By element: Atomic # 1 Polarization: 10.33 SS G_CDS: -6.13 Total: 4.20 kcal Atomic # 6 Polarization: 8.61 SS G_CDS: -1.39 Total: 7.23 kcal Atomic # 7 Polarization: -6.47 SS G_CDS: -0.39 Total: -6.85 kcal Atomic # 8 Polarization: -67.57 SS G_CDS: -2.54 Total: -70.12 kcal Atomic # 9 Polarization: -10.85 SS G_CDS: 0.18 Total: -10.67 kcal Atomic # 16 Polarization: 18.38 SS G_CDS: -0.61 Total: 17.78 kcal Total LS contribution 5.40 Total: 5.40 kcal Total: -47.57 -5.48 -53.04 kcal The number of atoms in the molecule is 38 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. REAL300008210626.mol2 39 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 249.428 kcal (2) G-P(sol) polarization free energy of solvation -47.567 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 201.862 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.477 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.044 kcal (6) G-S(sol) free energy of system = (1) + (5) 196.385 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.01 seconds