Wall clock time and date at job start Mon Jan 13 2020 20:07:03 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 1.50698 * 109.47226 * 180.02562 * 5 4 3 7 7 O 1.21921 * 119.99809 * 359.97438 * 6 5 4 8 8 O 1.21926 * 119.99968 * 180.02562 * 6 5 4 9 9 S 1.65599 * 120.00145 * 179.97438 * 2 1 3 10 10 O 1.42101 * 106.40069 * 203.54073 * 9 2 1 11 11 O 1.42101 * 106.40241 * 336.46277 * 9 2 1 12 12 C 1.76196 * 107.21563 * 90.00239 * 9 2 1 13 13 C 1.38219 * 120.00195 * 270.27289 * 12 9 2 14 14 C 1.38254 * 120.00216 * 179.97438 * 13 12 9 15 15 C 1.38217 * 119.99931 * 359.97438 * 14 13 12 16 16 C 1.38257 * 119.99804 * 359.97192 * 15 14 13 17 Xx 1.81001 * 119.99377 * 179.97438 * 16 15 14 18 17 F 7.50251 * 134.51080 * 261.49248 * 2 1 3 19 18 F 1.60994 * 90.00309 * 314.99885 * 17 16 15 20 19 F 1.61006 * 89.99912 * 135.00277 * 17 16 15 21 20 F 1.60994 * 90.00296 * 45.00410 * 17 16 15 22 21 F 1.61005 * 89.99925 * 224.99990 * 17 16 15 23 22 C 1.38212 * 120.00276 * 359.81964 * 16 15 14 24 23 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 25 24 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 26 25 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 27 26 H 1.08995 * 109.47319 * 204.99907 * 3 2 1 28 27 H 1.09007 * 109.47165 * 324.99657 * 3 2 1 29 28 H 1.09004 * 109.46736 * 300.00451 * 4 3 2 30 29 H 1.09007 * 109.46862 * 59.99799 * 4 3 2 31 30 H 1.08997 * 109.46871 * 300.00102 * 5 4 3 32 31 H 1.09000 * 109.46839 * 59.99856 * 5 4 3 33 32 H 1.08001 * 119.99341 * 359.97438 * 13 12 9 34 33 H 1.07998 * 119.99920 * 179.97438 * 14 13 12 35 34 H 1.08003 * 119.99742 * 179.97438 * 15 14 13 36 35 H 1.07999 * 119.99647 * 179.97438 * 23 16 15 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 3.2535 3.5948 2.8524 7 8 2.7869 2.9493 3.7755 8 8 3.8361 4.6427 3.0743 9 16 2.2931 -1.4341 0.0006 10 8 3.5760 -1.1564 0.5450 11 8 1.4114 -2.4063 0.5455 12 6 2.5539 -1.8864 -1.6822 13 6 1.6169 -2.6577 -2.3437 14 6 1.8213 -3.0121 -3.6643 15 6 2.9624 -2.5949 -4.3232 16 6 3.8991 -1.8225 -3.6618 17 9 6.7246 -0.7915 -5.2913 18 9 5.5855 -2.7566 -5.1288 19 9 5.2021 0.2033 -3.9202 20 9 4.5062 -0.8690 -5.8044 21 9 6.2814 -1.6843 -3.2446 22 6 3.6927 -1.4645 -2.3429 23 1 -0.3633 -0.0001 -1.0277 24 1 -0.3633 -0.8900 0.5139 25 1 -0.3634 0.8900 0.5138 26 1 3.1857 1.1178 -0.4343 27 1 1.6501 2.0043 -0.5895 28 1 1.3552 1.9244 1.8712 29 1 2.8910 1.0378 2.0265 30 1 4.0973 2.9466 1.0029 31 1 2.5621 3.8338 0.8474 32 1 0.7251 -2.9833 -1.8289 33 1 1.0893 -3.6151 -4.1811 34 1 3.1222 -2.8722 -5.3547 35 1 4.4247 -0.8615 -1.8262 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300007569211.mol2 36 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 20:07:03 Heat of formation + Delta-G solvation = 207.108044 kcal Electronic energy + Delta-G solvation = -31989.497665 eV Core-core repulsion = 26318.269742 eV Total energy + Delta-G solvation = -5671.227923 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 17.47 seconds Orbital eigenvalues (eV) -43.61974 -43.53186 -43.02142 -42.77235 -42.55264 -40.59940 -37.77171 -37.41759 -36.51903 -36.23678 -32.78782 -32.40603 -32.10655 -31.79474 -27.47850 -25.07024 -24.47395 -23.66010 -21.39147 -19.55904 -18.51332 -17.99812 -17.48251 -17.06539 -16.98732 -16.01516 -15.41642 -14.86653 -14.73779 -14.51067 -14.46933 -14.42810 -14.32842 -14.03098 -13.59531 -13.51615 -13.47998 -13.43788 -13.26156 -13.22635 -13.07067 -13.05498 -12.74099 -12.67528 -12.56147 -12.45610 -12.39231 -12.25862 -12.25302 -11.95933 -11.79651 -11.64740 -11.48452 -11.18137 -11.03882 -10.83921 -10.51759 -10.45215 -10.10699 -9.86915 -9.30650 -7.52446 -7.41860 -6.95336 -4.23566 -3.90256 -2.63674 -0.70044 -0.30462 -0.16107 1.91989 2.52307 3.10071 3.23130 3.26479 3.67825 3.72493 3.79491 4.16442 4.42355 4.51162 4.60925 4.79021 4.82863 5.12445 5.15625 5.18871 5.46488 5.54834 5.62164 5.70763 5.76179 6.03645 6.43902 6.50759 6.59945 7.06590 7.15316 7.19471 10.66873 11.04541 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.011812 B = 0.003912 C = 0.003232 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2369.976928 B = 7155.193724 C = 8659.991952 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.079 3.921 2 N -0.987 5.987 3 C 0.115 3.885 4 C -0.112 4.112 5 C -0.183 4.183 6 C 0.490 3.510 7 O -0.698 6.698 8 O -0.706 6.706 9 S 2.684 3.316 10 O -0.921 6.921 11 O -0.936 6.936 12 C -0.635 4.635 13 C -0.007 4.007 14 C -0.087 4.087 15 C -0.059 4.059 16 C 0.335 3.665 17 F 0.001 6.999 18 F -0.129 7.129 19 F -0.159 7.159 20 F -0.248 7.248 21 F -0.204 7.204 22 C -0.014 4.014 23 H 0.055 0.945 24 H 0.084 0.916 25 H 0.088 0.912 26 H 0.079 0.921 27 H 0.083 0.917 28 H 0.067 0.933 29 H 0.070 0.930 30 H 0.061 0.939 31 H 0.058 0.942 32 H 0.179 0.821 33 H 0.183 0.817 34 H 0.183 0.817 35 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.124 -20.259 -21.351 31.126 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 -0.066 4.066 2 N -0.828 5.828 3 C -0.009 4.009 4 C -0.152 4.152 5 C -0.224 4.224 6 C 0.326 3.674 7 O -0.614 6.614 8 O -0.623 6.623 9 S 2.766 3.234 10 O -0.910 6.910 11 O -0.926 6.926 12 C -0.715 4.715 13 C -0.026 4.026 14 C -0.105 4.105 15 C -0.077 4.077 16 C 0.326 3.674 17 F 0.002 6.998 18 F -0.128 7.128 19 F -0.157 7.157 20 F -0.244 7.244 21 F -0.201 7.201 22 C -0.033 4.033 23 H 0.074 0.926 24 H 0.103 0.897 25 H 0.107 0.893 26 H 0.097 0.903 27 H 0.101 0.899 28 H 0.086 0.914 29 H 0.089 0.911 30 H 0.079 0.921 31 H 0.077 0.923 32 H 0.196 0.804 33 H 0.200 0.800 34 H 0.200 0.800 35 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges -9.823 -20.596 -20.318 30.554 hybrid contribution 1.103 0.412 -1.984 2.307 sum -8.720 -20.184 -22.302 31.318 Atomic orbital electron populations 1.21721 0.77629 1.05346 1.01947 1.57388 1.15729 1.21316 1.88323 1.21792 0.95492 0.83248 1.00387 1.21656 1.01976 0.98458 0.93081 1.22559 0.99249 0.95657 1.04919 1.18247 0.78877 0.83705 0.86566 1.90602 1.59280 1.64405 1.47156 1.90622 1.53686 1.30680 1.87345 1.02945 0.74221 0.73209 0.72993 1.93704 1.39706 1.83927 1.73700 1.93613 1.65855 1.59053 1.74038 1.32342 0.98927 1.11777 1.28417 1.21602 0.97628 0.89371 0.93976 1.21648 0.94148 1.00520 0.94207 1.22139 0.88380 0.92692 1.04497 1.26758 0.60372 0.98129 0.82181 1.99968 1.40529 1.92057 1.67292 1.99958 1.72156 1.95371 1.45351 1.99918 1.51974 1.91489 1.72355 1.99925 1.80504 1.61146 1.82874 1.99929 1.84273 1.85689 1.50172 1.21440 0.95952 0.96010 0.89857 0.92614 0.89708 0.89304 0.90288 0.89887 0.91402 0.91093 0.92082 0.92327 0.80381 0.79970 0.79955 0.79084 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 367. 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 0.61 10.68 59.85 0.64 1.25 16 2 N -0.99 -10.73 3.18 -121.75 -0.39 -11.11 16 3 C 0.11 1.57 5.32 -4.04 -0.02 1.55 16 4 C -0.11 -2.29 4.82 -26.73 -0.13 -2.42 16 5 C -0.18 -4.53 5.78 -27.89 -0.16 -4.69 16 6 C 0.49 16.45 8.05 36.00 0.29 16.74 16 7 O -0.70 -25.09 16.88 -20.23 -0.34 -25.43 16 8 O -0.71 -26.27 18.00 -20.23 -0.36 -26.64 16 9 S 2.68 29.51 5.65 -107.50 -0.61 28.91 16 10 O -0.92 -14.06 16.25 -57.17 -0.93 -14.99 16 11 O -0.94 -10.85 15.89 -57.17 -0.91 -11.76 16 12 C -0.64 -4.67 5.97 -39.58 -0.24 -4.91 16 13 C -0.01 -0.03 9.52 -39.58 -0.38 -0.40 16 14 C -0.09 -0.16 10.05 -39.58 -0.40 -0.55 16 15 C -0.06 -0.29 8.62 -39.58 -0.34 -0.63 16 16 C 0.33 3.11 4.82 -39.58 -0.19 2.92 16 17 F 0.00 0.02 16.67 2.25 0.04 0.06 16 18 F -0.13 -1.72 15.31 2.25 0.03 -1.68 16 19 F -0.16 -2.52 15.31 2.25 0.03 -2.49 16 20 F -0.25 -3.57 15.32 2.25 0.03 -3.54 16 21 F -0.20 -3.25 15.31 2.25 0.03 -3.21 16 22 C -0.01 -0.13 8.10 -39.58 -0.32 -0.45 16 23 H 0.06 0.25 8.14 -51.93 -0.42 -0.17 16 24 H 0.08 0.60 7.02 -51.93 -0.36 0.23 16 25 H 0.09 0.74 8.07 -51.93 -0.42 0.32 16 26 H 0.08 1.01 7.61 -51.93 -0.40 0.62 16 27 H 0.08 0.94 8.11 -51.93 -0.42 0.52 16 28 H 0.07 1.39 8.10 -51.93 -0.42 0.97 16 29 H 0.07 1.60 8.10 -51.93 -0.42 1.18 16 30 H 0.06 1.43 8.14 -51.93 -0.42 1.01 16 31 H 0.06 1.31 8.14 -51.93 -0.42 0.88 16 32 H 0.18 0.17 7.62 -52.49 -0.40 -0.23 16 33 H 0.18 -0.45 8.06 -52.49 -0.42 -0.87 16 34 H 0.18 0.61 7.40 -52.48 -0.39 0.22 16 35 H 0.19 1.97 6.96 -52.49 -0.37 1.60 16 LS Contribution 336.99 15.07 5.08 5.08 Total: -1.00 -47.31 336.99 -4.82 -52.12 By element: Atomic # 1 Polarization: 11.57 SS G_CDS: -5.29 Total: 6.28 kcal Atomic # 6 Polarization: 9.65 SS G_CDS: -1.25 Total: 8.40 kcal Atomic # 7 Polarization: -10.73 SS G_CDS: -0.39 Total: -11.11 kcal Atomic # 8 Polarization: -76.27 SS G_CDS: -2.54 Total: -78.81 kcal Atomic # 9 Polarization: -11.04 SS G_CDS: 0.18 Total: -10.86 kcal Atomic # 16 Polarization: 29.51 SS G_CDS: -0.61 Total: 28.91 kcal Total LS contribution 5.08 Total: 5.08 kcal Total: -47.31 -4.82 -52.12 kcal The number of atoms in the molecule is 35 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. REAL300007569211.mol2 36 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 259.229 kcal (2) G-P(sol) polarization free energy of solvation -47.305 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 211.924 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.816 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.121 kcal (6) G-S(sol) free energy of system = (1) + (5) 207.108 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.47 seconds