Wall clock time and date at job start Mon Jan 13 2020 18:50:59 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 1.53008 * 1 3 3 S 1.81398 * 109.47103 * 2 1 4 4 C 1.81400 * 102.99988 * 187.20952 * 3 2 1 5 5 C 1.53004 * 109.46800 * 67.13542 * 4 3 2 6 6 C 1.50700 * 109.47305 * 187.13207 * 4 3 2 7 7 O 1.21283 * 119.99922 * 340.00994 * 6 4 3 8 8 N 1.34773 * 119.99869 * 160.00051 * 6 4 3 9 9 C 1.46505 * 119.99507 * 180.02562 * 8 6 4 10 10 C 1.50702 * 109.46713 * 179.97438 * 9 8 6 11 11 C 1.38210 * 120.00010 * 270.27651 * 10 9 8 12 12 C 1.38260 * 120.00086 * 180.02562 * 11 10 9 13 13 C 1.38222 * 119.99751 * 359.97438 * 12 11 10 14 14 C 1.38256 * 119.99810 * 359.97438 * 13 12 11 15 Xx 1.81005 * 119.99746 * 179.97438 * 14 13 12 16 15 F 9.19543 * 165.51906 * 65.57345 * 4 1 2 17 16 F 1.60998 * 90.00011 * 315.00212 * 15 14 13 18 17 F 1.61005 * 89.99830 * 134.99987 * 15 14 13 19 18 F 1.60996 * 89.99805 * 44.99979 * 15 14 13 20 19 F 1.60997 * 89.99899 * 225.00177 * 15 14 13 21 20 C 1.38211 * 120.00263 * 359.81434 * 14 13 12 22 21 C 1.50694 * 109.46907 * 120.00262 * 2 1 3 23 22 O 1.21920 * 120.00493 * 84.99963 * 22 2 1 24 23 O 1.21923 * 119.99935 * 264.99761 * 22 2 1 25 24 H 1.08994 * 109.46774 * 175.35231 * 1 2 3 26 25 H 1.08995 * 109.46852 * 295.35397 * 1 2 3 27 26 H 1.08999 * 109.46970 * 55.34823 * 1 2 3 28 27 H 1.09002 * 109.46647 * 239.99900 * 2 1 3 29 28 H 1.08997 * 109.47278 * 307.14078 * 4 3 2 30 29 H 1.09004 * 109.47125 * 54.55607 * 5 4 3 31 30 H 1.09002 * 109.46854 * 174.55004 * 5 4 3 32 31 H 1.08993 * 109.47332 * 294.55577 * 5 4 3 33 32 H 0.96995 * 120.00471 * 0.02562 * 8 6 4 34 33 H 1.08994 * 109.47471 * 299.99780 * 9 8 6 35 34 H 1.09002 * 109.47284 * 60.00905 * 9 8 6 36 35 H 1.08003 * 120.00715 * 359.97438 * 11 10 9 37 36 H 1.08000 * 120.00456 * 179.97438 * 12 11 10 38 37 H 1.08000 * 119.99666 * 179.97438 * 13 12 11 39 38 H 1.08000 * 120.00280 * 179.97438 * 21 14 13 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 16 2.1347 1.7102 0.0000 4 6 3.9240 1.5105 -0.2218 5 6 4.2056 0.9533 -1.6187 6 6 4.6017 2.8477 -0.0684 7 8 3.9615 3.8700 -0.1954 8 7 5.9190 2.9076 0.2100 9 6 6.5776 4.2077 0.3596 10 6 8.0380 3.9985 0.6667 11 6 8.4594 3.8874 1.9783 12 6 9.7994 3.6960 2.2601 13 6 10.7175 3.6152 1.2300 14 6 10.2958 3.7252 -0.0821 15 9 12.5662 3.5234 -2.6335 16 9 12.4862 4.6047 -0.6271 17 9 10.5100 2.6353 -2.2349 18 9 12.1852 2.3498 -0.7194 19 9 10.8110 4.8904 -2.1425 20 6 8.9557 3.9122 -0.3639 21 6 2.0323 -0.7104 1.2304 22 8 2.1488 -1.9241 1.2288 23 8 2.3223 -0.0716 2.2275 24 1 -0.3633 -1.0243 -0.0833 25 1 -0.3633 0.4400 0.9286 26 1 -0.3633 0.5843 -0.8454 27 1 1.8933 -0.5139 -0.8900 28 1 4.3084 0.8200 0.5289 29 1 3.7375 1.5936 -2.3664 30 1 5.2820 0.9241 -1.7880 31 1 3.7980 -0.0545 -1.6969 32 1 6.4310 2.0901 0.3113 33 1 6.4781 4.7741 -0.5662 34 1 6.1107 4.7598 1.1754 35 1 7.7422 3.9510 2.7833 36 1 10.1288 3.6097 3.2850 37 1 11.7643 3.4661 1.4501 38 1 8.6262 3.9986 -1.3888 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. 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 REAL300000721121.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 18:50:59 Heat of formation + Delta-G solvation = 234.572750 kcal Electronic energy + Delta-G solvation = -31869.478375 eV Core-core repulsion = 26234.359843 eV Total energy + Delta-G solvation = -5635.118532 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 360.083 amu Computer time = 11.77 seconds Orbital eigenvalues (eV) -43.55636 -43.51087 -42.94180 -42.65704 -42.57913 -40.92040 -39.54523 -37.24419 -35.47376 -33.27963 -32.30542 -32.19724 -31.83827 -31.50161 -27.23180 -24.29956 -23.63547 -23.50717 -22.15188 -20.59924 -18.19536 -17.90100 -17.06638 -16.82375 -16.70533 -15.53805 -15.22436 -15.14340 -14.69634 -14.53743 -14.39934 -14.31444 -14.22798 -14.09924 -13.96864 -13.85274 -13.42289 -13.37795 -13.36234 -13.22216 -13.12891 -13.03550 -12.72299 -12.55293 -12.51121 -12.45943 -12.34151 -12.28791 -12.17088 -12.15821 -11.64268 -11.49613 -11.46732 -11.14163 -10.89164 -10.50691 -10.40899 -10.33165 -10.06851 -9.72014 -9.38783 -9.18902 -7.80195 -7.63150 -7.30182 -6.57400 -4.21180 -3.85853 -2.52168 -0.26477 -0.15836 2.06953 2.27894 2.68521 3.10555 3.23325 3.34681 3.39760 3.72902 3.83693 3.92495 4.22092 4.62259 4.72138 4.75071 4.94848 5.04835 5.13766 5.16628 5.28946 5.29607 5.35922 5.43225 5.65583 5.84308 5.95916 6.06887 6.11968 6.23169 6.28887 6.53191 6.66924 6.81721 7.21197 8.11119 10.38107 10.79746 Molecular weight = 360.08amu Principal moments of inertia in cm(-1) A = 0.016421 B = 0.002285 C = 0.002261 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1704.689724 B =12253.548743 C =12381.991074 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.110 4.110 2 C -0.139 4.139 3 S -0.177 6.177 4 C -0.091 4.091 5 C -0.138 4.138 6 C 0.548 3.452 7 O -0.514 6.514 8 N -0.733 5.733 9 C 0.163 3.837 10 C -0.054 4.054 11 C -0.080 4.080 12 C -0.065 4.065 13 C -0.104 4.104 14 C 0.363 3.637 15 F -0.010 7.010 16 F -0.127 7.127 17 F -0.172 7.172 18 F -0.237 7.237 19 F -0.227 7.227 20 C -0.096 4.096 21 C 0.494 3.506 22 O -0.693 6.693 23 O -0.671 6.671 24 H 0.066 0.934 25 H 0.058 0.942 26 H 0.052 0.948 27 H 0.077 0.923 28 H 0.112 0.888 29 H 0.071 0.929 30 H 0.060 0.940 31 H 0.072 0.928 32 H 0.405 0.595 33 H 0.091 0.909 34 H 0.099 0.901 35 H 0.169 0.831 36 H 0.179 0.821 37 H 0.178 0.822 38 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.895 13.074 -0.456 21.367 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 -0.169 4.169 2 C -0.271 4.271 3 S 0.051 5.949 4 C -0.223 4.223 5 C -0.198 4.198 6 C 0.334 3.666 7 O -0.388 6.388 8 N -0.389 5.389 9 C 0.039 3.961 10 C -0.055 4.055 11 C -0.098 4.098 12 C -0.083 4.083 13 C -0.122 4.122 14 C 0.356 3.644 15 F -0.010 7.010 16 F -0.126 7.126 17 F -0.171 7.171 18 F -0.234 7.234 19 F -0.223 7.223 20 C -0.114 4.114 21 C 0.327 3.673 22 O -0.610 6.610 23 O -0.585 6.585 24 H 0.085 0.915 25 H 0.078 0.922 26 H 0.071 0.929 27 H 0.096 0.904 28 H 0.130 0.870 29 H 0.090 0.910 30 H 0.079 0.921 31 H 0.091 0.909 32 H 0.240 0.760 33 H 0.109 0.891 34 H 0.117 0.883 35 H 0.187 0.813 36 H 0.196 0.804 37 H 0.195 0.805 38 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges 15.924 14.592 -0.097 21.599 hybrid contribution 1.902 -1.639 -1.420 2.885 sum 17.827 12.953 -1.517 22.088 Atomic orbital electron populations 1.21225 0.92214 1.01777 1.01669 1.25015 1.00538 0.94470 1.07041 1.86289 0.99780 1.12334 1.96532 1.23084 0.99265 0.97496 1.02494 1.22008 1.01653 1.02398 0.93710 1.19930 0.80985 0.90649 0.75051 1.90717 1.63750 1.35817 1.48501 1.45940 1.09661 1.08340 1.74931 1.20273 0.84251 0.87016 1.04528 1.20094 0.94833 1.00268 0.90307 1.21877 0.96853 0.94030 0.97031 1.21481 0.90683 0.98221 0.97890 1.21937 1.05253 0.99843 0.85137 1.26624 0.69291 1.07547 0.60942 1.99967 1.24409 1.89592 1.87034 1.99956 1.83216 1.47643 1.81823 1.99917 1.38110 1.90667 1.88358 1.99926 1.96690 1.27811 1.99012 1.99928 1.62987 1.96986 1.62437 1.21738 0.86345 0.99101 1.04239 1.18099 0.77929 0.86203 0.85093 1.90658 1.65011 1.18111 1.87207 1.90659 1.60146 1.71697 1.36023 0.91495 0.92250 0.92880 0.90433 0.86975 0.90981 0.92078 0.90905 0.75998 0.89076 0.88258 0.81320 0.80373 0.80508 0.80267 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 180. 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 -0.11 -2.36 9.18 37.16 0.34 -2.02 16 2 C -0.14 -3.42 3.10 -27.88 -0.09 -3.51 16 3 S -0.18 -3.93 19.09 -107.50 -2.05 -5.99 16 4 C -0.09 -1.66 3.03 -27.88 -0.08 -1.74 16 5 C -0.14 -2.07 9.04 37.16 0.34 -1.73 16 6 C 0.55 8.52 7.00 -10.99 -0.08 8.45 16 7 O -0.51 -9.49 16.04 5.55 0.09 -9.41 16 8 N -0.73 -7.42 5.55 -61.47 -0.34 -7.77 16 9 C 0.16 1.12 5.80 -5.19 -0.03 1.09 16 10 C -0.05 -0.25 5.25 -104.62 -0.55 -0.80 16 11 C -0.08 -0.19 9.70 -39.58 -0.38 -0.57 16 12 C -0.07 -0.10 10.05 -39.58 -0.40 -0.49 16 13 C -0.10 -0.45 8.62 -39.58 -0.34 -0.79 16 14 C 0.36 2.82 4.82 -39.58 -0.19 2.63 16 15 F -0.01 -0.16 16.67 2.25 0.04 -0.12 16 16 F -0.13 -1.62 15.32 2.25 0.03 -1.59 16 17 F -0.17 -2.53 15.30 2.25 0.03 -2.49 16 18 F -0.24 -3.37 15.31 2.25 0.03 -3.33 16 19 F -0.23 -3.22 15.32 2.25 0.03 -3.19 16 20 C -0.10 -0.60 8.28 -39.58 -0.33 -0.93 16 21 C 0.49 15.40 6.79 36.00 0.24 15.65 16 22 O -0.69 -23.87 18.00 -20.23 -0.36 -24.23 16 23 O -0.67 -22.50 17.04 -20.23 -0.34 -22.85 16 24 H 0.07 1.38 8.14 -51.93 -0.42 0.96 16 25 H 0.06 1.31 8.14 -51.93 -0.42 0.89 16 26 H 0.05 0.96 8.14 -51.93 -0.42 0.54 16 27 H 0.08 1.80 7.09 -51.92 -0.37 1.43 16 28 H 0.11 2.23 7.90 -51.93 -0.41 1.82 16 29 H 0.07 1.05 8.14 -51.93 -0.42 0.62 16 30 H 0.06 0.72 8.14 -51.93 -0.42 0.30 16 31 H 0.07 1.17 7.09 -51.93 -0.37 0.81 16 32 H 0.41 3.37 8.46 -40.82 -0.35 3.02 16 33 H 0.09 0.64 8.09 -51.93 -0.42 0.22 16 34 H 0.10 0.65 8.09 -51.93 -0.42 0.23 16 35 H 0.17 0.13 8.06 -52.48 -0.42 -0.29 16 36 H 0.18 -0.31 8.06 -52.49 -0.42 -0.73 16 37 H 0.18 0.64 7.40 -52.49 -0.39 0.26 16 38 H 0.18 1.20 7.40 -52.49 -0.39 0.82 16 LS Contribution 362.63 15.07 5.46 5.46 Total: -1.00 -44.39 362.63 -4.99 -49.38 By element: Atomic # 1 Polarization: 16.95 SS G_CDS: -6.07 Total: 10.88 kcal Atomic # 6 Polarization: 16.78 SS G_CDS: -1.55 Total: 15.23 kcal Atomic # 7 Polarization: -7.42 SS G_CDS: -0.34 Total: -7.77 kcal Atomic # 8 Polarization: -55.86 SS G_CDS: -0.62 Total: -56.48 kcal Atomic # 9 Polarization: -10.90 SS G_CDS: 0.18 Total: -10.72 kcal Atomic # 16 Polarization: -3.93 SS G_CDS: -2.05 Total: -5.99 kcal Total LS contribution 5.46 Total: 5.46 kcal Total: -44.39 -4.99 -49.38 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. REAL300000721121.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 283.953 kcal (2) G-P(sol) polarization free energy of solvation -44.393 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 239.560 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.987 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.380 kcal (6) G-S(sol) free energy of system = (1) + (5) 234.573 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.77 seconds