Wall clock time and date at job start Thu Jan 16 2020 21:26:10 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 1.53005 * 1 3 3 C 1.52994 * 109.47086 * 2 1 4 4 C 1.50696 * 109.47539 * 174.57412 * 3 2 1 5 5 O 1.21923 * 120.00014 * 89.99300 * 4 3 2 6 6 O 1.21921 * 120.00214 * 270.00247 * 4 3 2 7 7 N 1.46501 * 109.47038 * 294.57297 * 3 2 1 8 8 C 1.46499 * 120.00039 * 305.83073 * 7 3 2 9 9 C 1.52999 * 109.47303 * 87.43520 * 8 7 3 10 10 S 1.65601 * 120.00136 * 125.82508 * 7 3 2 11 11 O 1.42093 * 106.40442 * 203.54218 * 10 7 3 12 12 O 1.42101 * 106.40274 * 336.46407 * 10 7 3 13 13 C 1.76202 * 107.21591 * 90.00052 * 10 7 3 14 14 C 1.38241 * 120.00298 * 270.27391 * 13 10 7 15 15 C 1.38225 * 120.00181 * 180.02562 * 14 13 10 16 16 C 1.38236 * 120.00252 * 359.97438 * 15 14 13 17 Xx 1.80997 * 120.00302 * 179.97438 * 16 15 14 18 17 F 9.03910 * 151.85979 * 164.06544 * 3 1 2 19 18 F 1.61006 * 89.99866 * 135.00139 * 17 16 15 20 19 F 1.60992 * 90.00226 * 315.00147 * 17 16 15 21 20 F 1.60998 * 90.00163 * 224.99924 * 17 16 15 22 21 F 1.60998 * 89.99929 * 45.00419 * 17 16 15 23 22 C 1.38244 * 119.99803 * 359.95926 * 16 15 14 24 23 C 1.38237 * 119.99703 * 90.00386 * 13 10 7 25 24 H 1.08996 * 109.47113 * 300.00043 * 1 2 3 26 25 H 1.08996 * 109.47104 * 60.00673 * 1 2 3 27 26 H 1.09003 * 109.46659 * 179.97438 * 1 2 3 28 27 H 1.09004 * 109.46989 * 119.99618 * 2 1 3 29 28 H 1.08997 * 109.47143 * 239.99401 * 2 1 3 30 29 H 1.09000 * 109.47378 * 54.57317 * 3 2 1 31 30 H 1.08999 * 109.47214 * 207.43482 * 8 7 3 32 31 H 1.09000 * 109.47038 * 327.43252 * 8 7 3 33 32 H 1.09001 * 109.46831 * 174.71473 * 9 8 7 34 33 H 1.08998 * 109.46758 * 294.70749 * 9 8 7 35 34 H 1.08999 * 109.47397 * 54.70994 * 9 8 7 36 35 H 1.07996 * 119.99719 * 359.97438 * 14 13 10 37 36 H 1.07999 * 120.00174 * 179.97438 * 15 14 13 38 37 H 1.08000 * 119.99809 * 180.02562 * 23 16 15 39 38 H 1.07999 * 120.00220 * 0.20375 * 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 6 1.5301 0.0000 0.0000 3 6 2.0400 1.4424 0.0000 4 6 3.5410 1.4447 0.1343 5 8 4.2423 1.4122 -0.8625 6 8 4.0541 1.4788 1.2398 7 7 1.6613 2.0943 -1.2561 8 6 2.0234 1.4825 -2.5371 9 6 0.9348 0.4920 -2.9551 10 16 0.8237 3.5226 -1.2281 11 8 0.1429 3.6130 -2.4721 12 8 0.1593 3.5736 0.0270 13 6 2.0117 4.8237 -1.2153 14 6 2.4899 5.3114 -0.0134 15 6 3.4215 6.3325 -0.0034 16 6 3.8755 6.8657 -1.1952 17 9 6.1815 9.3913 -1.1704 18 9 5.9251 7.4577 -2.3428 19 9 4.2649 8.9486 -0.0214 20 9 4.2427 8.9912 -2.2977 21 9 5.9473 7.4151 -0.0665 22 6 3.3985 6.3771 -2.3972 23 6 2.4699 5.3531 -2.4073 24 1 -0.3633 0.5138 0.8899 25 1 -0.3633 0.5137 -0.8900 26 1 -0.3633 -1.0277 -0.0005 27 1 1.8934 -0.5138 0.8901 28 1 1.8934 -0.5139 -0.8899 29 1 1.5995 1.9836 0.8374 30 1 2.1192 2.2588 -3.2963 31 1 2.9725 0.9568 -2.4332 32 1 1.1566 0.1071 -3.9504 33 1 0.9032 -0.3341 -2.2448 34 1 -0.0309 0.9974 -2.9678 35 1 2.1349 4.8952 0.9177 36 1 3.7947 6.7138 0.9356 37 1 3.7535 6.7934 -3.3284 38 1 2.0972 4.9714 -3.3463 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 REAL300017634856.mol2 39 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 21:26:10 Heat of formation + Delta-G solvation = 208.280174 kcal Electronic energy + Delta-G solvation = -35349.476102 eV Core-core repulsion = 29522.761387 eV Total energy + Delta-G solvation = -5826.714715 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 15.48 seconds Orbital eigenvalues (eV) -43.28874 -43.24548 -42.66405 -42.42831 -42.34341 -40.14553 -38.43795 -37.38065 -35.99161 -35.80195 -32.65018 -32.18117 -32.08976 -31.82709 -30.19621 -25.94919 -23.81511 -23.47067 -22.72795 -21.10352 -19.61634 -18.47737 -17.84434 -17.56397 -16.55129 -15.71440 -15.60311 -15.34539 -14.81474 -14.58610 -14.43065 -14.36745 -14.13180 -14.04873 -13.68506 -13.52284 -13.37280 -13.24339 -13.17464 -13.06391 -12.84917 -12.78393 -12.58433 -12.54605 -12.38358 -12.24520 -12.19031 -12.15905 -12.06067 -11.94795 -11.94274 -11.81684 -11.57513 -11.41035 -11.38703 -11.21449 -10.89176 -10.73741 -10.41486 -10.26528 -10.09314 -10.05416 -9.81062 -9.25121 -7.84262 -7.76791 -7.04194 -3.96474 -3.60141 -2.32434 -0.31523 0.26171 0.32684 2.36180 2.97021 3.51262 3.62372 3.69007 3.85454 4.27277 4.56634 4.69727 4.76821 4.85324 5.04555 5.06359 5.27493 5.31470 5.54264 5.57573 5.60752 5.63098 5.69899 5.76031 5.88804 6.04775 6.21174 6.30067 6.38415 6.42288 6.47871 6.63523 6.72949 6.91435 7.05286 10.28191 10.64918 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.015498 B = 0.003749 C = 0.003501 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1806.242532 B = 7466.534807 C = 7995.498128 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.157 4.157 2 C -0.115 4.115 3 C 0.073 3.927 4 C 0.487 3.513 5 O -0.679 6.679 6 O -0.690 6.690 7 N -0.952 5.952 8 C 0.114 3.886 9 C -0.180 4.180 10 S 2.683 3.317 11 O -0.948 6.948 12 O -0.944 6.944 13 C -0.668 4.668 14 C 0.043 3.957 15 C -0.127 4.127 16 C 0.412 3.588 17 F -0.020 7.020 18 F -0.175 7.175 19 F -0.128 7.128 20 F -0.240 7.240 21 F -0.214 7.214 22 C -0.131 4.131 23 C 0.033 3.967 24 H 0.055 0.945 25 H 0.053 0.947 26 H 0.050 0.950 27 H 0.073 0.927 28 H 0.073 0.927 29 H 0.095 0.905 30 H 0.065 0.935 31 H 0.120 0.880 32 H 0.061 0.939 33 H 0.070 0.930 34 H 0.055 0.945 35 H 0.191 0.809 36 H 0.187 0.813 37 H 0.187 0.813 38 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.235 3.809 -5.254 11.287 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 -0.214 4.214 2 C -0.154 4.154 3 C -0.035 4.035 4 C 0.320 3.680 5 O -0.594 6.594 6 O -0.605 6.605 7 N -0.793 5.793 8 C -0.011 4.011 9 C -0.239 4.239 10 S 2.768 3.232 11 O -0.938 6.938 12 O -0.934 6.934 13 C -0.749 4.749 14 C 0.025 3.975 15 C -0.145 4.145 16 C 0.405 3.595 17 F -0.020 7.020 18 F -0.174 7.174 19 F -0.127 7.127 20 F -0.237 7.237 21 F -0.211 7.211 22 C -0.149 4.149 23 C 0.015 3.985 24 H 0.075 0.925 25 H 0.072 0.928 26 H 0.069 0.931 27 H 0.091 0.909 28 H 0.091 0.909 29 H 0.113 0.887 30 H 0.084 0.916 31 H 0.138 0.862 32 H 0.080 0.920 33 H 0.088 0.912 34 H 0.074 0.926 35 H 0.208 0.792 36 H 0.204 0.796 37 H 0.204 0.796 38 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges -9.662 3.955 -5.202 11.664 hybrid contribution 1.425 1.422 0.024 2.014 sum -8.237 5.377 -5.179 11.116 Atomic orbital electron populations 1.21953 0.96423 1.01050 1.01976 1.21642 0.95014 0.95864 1.02856 1.22730 1.03530 0.94351 0.82869 1.18409 0.85935 0.77050 0.86578 1.90571 1.63935 1.61611 1.43258 1.90704 1.75313 1.62132 1.32305 1.57077 1.73896 1.35020 1.13291 1.21467 1.01015 0.96970 0.81641 1.22574 0.99329 1.00512 1.01478 1.02641 0.73850 0.72750 0.73990 1.93584 1.69883 1.86419 1.43910 1.93595 1.70595 1.86251 1.42978 1.32222 1.21976 1.21938 0.98716 1.21269 0.88577 0.88393 0.99305 1.21982 0.97556 0.96076 0.98870 1.27122 0.70360 0.67289 0.94778 1.99965 1.93145 1.22984 1.85864 1.99917 1.93822 1.36850 1.86797 1.99955 1.76554 1.77044 1.59167 1.99926 1.99826 1.96711 1.27272 1.99928 1.63111 1.60329 1.97748 1.21902 0.97608 0.96689 0.98741 1.21182 0.89280 0.88969 0.99081 0.92543 0.92819 0.93060 0.90890 0.90858 0.88684 0.91618 0.86243 0.91981 0.91155 0.92633 0.79230 0.79622 0.79603 0.79492 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 303. 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 -0.16 -2.25 8.95 37.16 0.33 -1.92 16 2 C -0.11 -2.01 4.84 -26.73 -0.13 -2.14 16 3 C 0.07 1.48 2.54 -69.09 -0.18 1.30 16 4 C 0.49 13.19 7.22 36.00 0.26 13.45 16 5 O -0.68 -19.64 15.13 -20.23 -0.31 -19.95 16 6 O -0.69 -21.57 18.00 -20.23 -0.36 -21.93 16 7 N -0.95 -16.26 2.15 -108.54 -0.23 -16.49 16 8 C 0.11 1.78 5.04 -4.04 -0.02 1.76 16 9 C -0.18 -2.36 8.56 37.16 0.32 -2.04 16 10 S 2.68 40.02 5.64 -107.50 -0.61 39.41 16 11 O -0.95 -14.03 16.08 -57.17 -0.92 -14.95 16 12 O -0.94 -15.44 15.81 -57.17 -0.90 -16.34 16 13 C -0.67 -8.83 5.97 -39.58 -0.24 -9.07 16 14 C 0.04 0.55 9.52 -39.59 -0.38 0.17 16 15 C -0.13 -1.62 8.62 -39.59 -0.34 -1.96 16 16 C 0.41 5.82 4.82 -39.58 -0.19 5.63 16 17 F -0.02 -0.38 16.66 2.25 0.04 -0.34 16 18 F -0.18 -3.28 15.31 2.25 0.03 -3.25 16 19 F -0.13 -2.17 15.32 2.25 0.03 -2.14 16 20 F -0.24 -4.22 15.32 2.25 0.03 -4.19 16 21 F -0.21 -4.15 15.31 2.25 0.03 -4.11 16 22 C -0.13 -1.53 8.62 -39.58 -0.34 -1.87 16 23 C 0.03 0.37 9.52 -39.58 -0.38 -0.01 16 24 H 0.06 0.81 8.14 -51.93 -0.42 0.38 16 25 H 0.05 0.74 5.73 -51.93 -0.30 0.45 16 26 H 0.05 0.62 8.14 -51.93 -0.42 0.20 16 27 H 0.07 1.33 8.14 -51.93 -0.42 0.91 16 28 H 0.07 1.26 5.64 -51.93 -0.29 0.96 16 29 H 0.10 1.88 6.84 -51.93 -0.36 1.53 16 30 H 0.07 0.86 7.70 -51.93 -0.40 0.46 16 31 H 0.12 2.23 5.88 -51.93 -0.31 1.92 16 32 H 0.06 0.68 8.14 -51.93 -0.42 0.26 16 33 H 0.07 0.93 4.44 -51.93 -0.23 0.70 16 34 H 0.05 0.71 7.57 -51.93 -0.39 0.32 16 35 H 0.19 2.14 7.62 -52.49 -0.40 1.74 16 36 H 0.19 2.07 7.40 -52.49 -0.39 1.68 16 37 H 0.19 1.80 7.40 -52.49 -0.39 1.41 16 38 H 0.19 1.46 7.62 -52.49 -0.40 1.06 16 LS Contribution 341.35 15.07 5.14 5.14 Total: -1.00 -37.02 341.35 -4.83 -41.85 By element: Atomic # 1 Polarization: 19.52 SS G_CDS: -5.54 Total: 13.98 kcal Atomic # 6 Polarization: 4.59 SS G_CDS: -1.28 Total: 3.31 kcal Atomic # 7 Polarization: -16.26 SS G_CDS: -0.23 Total: -16.49 kcal Atomic # 8 Polarization: -70.68 SS G_CDS: -2.49 Total: -73.18 kcal Atomic # 9 Polarization: -14.20 SS G_CDS: 0.18 Total: -14.03 kcal Atomic # 16 Polarization: 40.02 SS G_CDS: -0.61 Total: 39.41 kcal Total LS contribution 5.14 Total: 5.14 kcal Total: -37.02 -4.83 -41.85 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. REAL300017634856.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 250.132 kcal (2) G-P(sol) polarization free energy of solvation -37.018 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 213.114 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.834 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.852 kcal (6) G-S(sol) free energy of system = (1) + (5) 208.280 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.48 seconds