Wall clock time and date at job start Thu Jan 16 2020 22:00:00 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 C 1.52999 * 109.46623 * 2 1 4 4 C 1.53006 * 109.46997 * 179.97438 * 3 2 1 5 5 C 1.50697 * 109.47301 * 175.00426 * 4 3 2 6 6 O 1.21919 * 120.00283 * 110.00222 * 5 4 3 7 7 O 1.21924 * 119.99352 * 289.99699 * 5 4 3 8 8 N 1.46507 * 109.46847 * 295.00407 * 4 3 2 9 9 C 1.46498 * 119.99599 * 299.99462 * 8 4 3 10 10 S 1.65593 * 119.99921 * 120.00102 * 8 4 3 11 11 O 1.42103 * 106.40184 * 203.53538 * 10 8 4 12 12 O 1.42095 * 106.40312 * 336.45236 * 10 8 4 13 13 C 1.76204 * 107.22012 * 89.99764 * 10 8 4 14 14 C 1.38228 * 119.99920 * 270.27050 * 13 10 8 15 15 C 1.38234 * 120.00228 * 180.02562 * 14 13 10 16 16 C 1.38232 * 119.99737 * 359.97432 * 15 14 13 17 Xx 1.80995 * 119.99986 * 179.97438 * 16 15 14 18 17 F 9.03907 * 160.56833 * 344.81528 * 4 1 2 19 18 F 1.60999 * 90.00348 * 135.00053 * 17 16 15 20 19 F 1.60993 * 90.00096 * 315.00203 * 17 16 15 21 20 F 1.61001 * 90.00161 * 225.00120 * 17 16 15 22 21 F 1.60999 * 90.00178 * 45.00058 * 17 16 15 23 22 C 1.38237 * 120.00227 * 359.96059 * 16 15 14 24 23 C 1.38229 * 119.99700 * 90.00017 * 13 10 8 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 28 27 H 1.09000 * 109.47050 * 120.00096 * 2 1 3 29 28 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 30 29 H 1.09000 * 109.47486 * 299.99829 * 3 2 1 31 30 H 1.09001 * 109.47362 * 60.00551 * 3 2 1 32 31 H 1.08998 * 109.47146 * 54.99480 * 4 3 2 33 32 H 1.09000 * 109.47050 * 90.00648 * 9 8 4 34 33 H 1.09001 * 109.46924 * 210.00268 * 9 8 4 35 34 H 1.08994 * 109.47630 * 330.00540 * 9 8 4 36 35 H 1.08004 * 120.00032 * 359.97438 * 14 13 10 37 36 H 1.07995 * 120.00181 * 179.97438 * 15 14 13 38 37 H 1.07995 * 119.99972 * 180.02562 * 23 16 15 39 38 H 1.08004 * 120.00744 * 0.20121 * 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 2.0399 1.4425 0.0000 4 6 3.5700 1.4426 0.0006 5 6 4.0723 2.8580 -0.1231 6 8 4.6156 3.3972 0.8259 7 8 3.9355 3.4638 -1.1723 8 7 4.0578 0.8590 1.2528 9 6 3.7033 1.4738 2.5344 10 16 5.0099 -0.4954 1.2193 11 8 4.8618 -1.1215 2.4864 12 8 4.7304 -1.1522 -0.0094 13 6 6.6840 0.0460 1.1246 14 6 7.2760 0.2491 -0.1079 15 6 8.5896 0.6733 -0.1823 16 6 9.3109 0.8950 0.9759 17 9 12.5606 1.9452 0.7885 18 9 10.7434 2.5427 2.0252 19 9 11.3186 0.3570 -0.2681 20 9 11.4413 0.3755 2.0053 21 9 10.6207 2.5241 -0.2482 22 6 8.7185 0.6932 2.2085 23 6 7.4035 0.2730 2.2828 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 1.8934 -0.5138 0.8900 28 1 1.8933 -0.5138 -0.8900 29 1 1.6766 1.9564 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 3.9337 0.8530 -0.8409 32 1 2.7763 1.0351 2.9037 33 1 4.5015 1.2968 3.2553 34 1 3.5684 2.5467 2.3978 35 1 6.7126 0.0755 -1.0128 36 1 9.0522 0.8316 -1.1452 37 1 9.2819 0.8668 3.1133 38 1 6.9407 0.1154 3.2458 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300017817387.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 22:00:00 Heat of formation + Delta-G solvation = 200.181983 kcal Electronic energy + Delta-G solvation = -34904.511176 eV Core-core repulsion = 29077.445297 eV Total energy + Delta-G solvation = -5827.065879 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 35.16 seconds Orbital eigenvalues (eV) -43.00741 -42.89056 -42.74992 -42.68301 -42.41984 -40.25816 -38.33669 -37.39319 -35.99900 -35.61490 -33.68703 -32.36506 -32.27998 -31.94205 -28.97304 -25.96050 -23.89746 -23.63021 -23.50770 -20.63130 -19.63541 -18.46678 -17.94034 -17.48616 -16.64178 -15.78973 -15.59744 -15.50239 -14.86040 -14.65873 -14.63692 -14.39126 -14.26796 -13.79783 -13.78212 -13.39738 -13.22703 -13.12664 -12.95169 -12.92449 -12.90220 -12.77244 -12.73189 -12.68326 -12.62835 -12.43184 -12.38576 -12.29877 -12.24739 -12.20029 -12.11925 -11.83682 -11.65747 -11.50331 -11.04531 -10.99383 -10.72059 -10.60317 -10.52564 -10.47364 -10.27053 -10.15517 -10.01245 -9.16464 -7.88914 -7.77562 -7.10584 -3.92931 -3.43404 -2.50480 -0.42330 0.16733 0.26930 2.26902 2.92404 3.38181 3.58221 3.58761 3.75565 4.18713 4.50596 4.62923 4.66600 4.81537 4.94211 4.97720 5.21814 5.26275 5.32149 5.38779 5.51281 5.54216 5.78989 5.90759 5.95885 6.05551 6.08731 6.20270 6.27823 6.40848 6.45564 6.59280 6.66066 6.85670 6.95635 10.24642 10.61723 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.016379 B = 0.003472 C = 0.003232 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1709.054165 B = 8062.642730 C = 8662.177570 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C -0.127 4.127 3 C -0.106 4.106 4 C 0.072 3.928 5 C 0.488 3.512 6 O -0.679 6.679 7 O -0.688 6.688 8 N -0.952 5.952 9 C 0.095 3.905 10 S 2.684 3.316 11 O -0.948 6.948 12 O -0.943 6.943 13 C -0.666 4.666 14 C 0.044 3.956 15 C -0.128 4.128 16 C 0.419 3.581 17 F -0.140 7.140 18 F -0.160 7.160 19 F -0.179 7.179 20 F -0.180 7.180 21 F -0.153 7.153 22 C -0.131 4.131 23 C 0.038 3.962 24 H 0.049 0.951 25 H 0.051 0.949 26 H 0.054 0.946 27 H 0.052 0.948 28 H 0.066 0.934 29 H 0.079 0.921 30 H 0.064 0.936 31 H 0.095 0.905 32 H 0.047 0.953 33 H 0.058 0.942 34 H 0.106 0.894 35 H 0.192 0.808 36 H 0.193 0.807 37 H 0.192 0.808 38 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.186 -10.530 4.772 11.622 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 -0.207 4.207 2 C -0.165 4.165 3 C -0.145 4.145 4 C -0.036 4.036 5 C 0.321 3.679 6 O -0.595 6.595 7 O -0.602 6.602 8 N -0.794 5.794 9 C -0.050 4.050 10 S 2.768 3.232 11 O -0.938 6.938 12 O -0.933 6.933 13 C -0.746 4.746 14 C 0.025 3.975 15 C -0.146 4.146 16 C 0.413 3.587 17 F -0.140 7.140 18 F -0.158 7.158 19 F -0.177 7.177 20 F -0.178 7.178 21 F -0.151 7.151 22 C -0.149 4.149 23 C 0.020 3.980 24 H 0.068 0.932 25 H 0.070 0.930 26 H 0.073 0.927 27 H 0.071 0.929 28 H 0.084 0.916 29 H 0.097 0.903 30 H 0.083 0.917 31 H 0.113 0.887 32 H 0.066 0.934 33 H 0.077 0.923 34 H 0.124 0.876 35 H 0.209 0.791 36 H 0.210 0.790 37 H 0.209 0.791 38 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges -1.295 -10.968 4.762 12.027 hybrid contribution 2.030 0.745 -0.106 2.165 sum 0.735 -10.223 4.656 11.257 Atomic orbital electron populations 1.21758 0.96182 1.01007 1.01718 1.21607 0.95501 0.97537 1.01826 1.21618 0.93808 0.96132 1.02960 1.22670 0.95823 1.02173 0.82928 1.18367 0.78930 0.84882 0.85693 1.90595 1.53211 1.70829 1.44838 1.90708 1.67289 1.66832 1.35404 1.56904 1.61480 1.47250 1.13730 1.21594 0.99022 1.02755 0.81678 1.02664 0.72637 0.73891 0.74007 1.93590 1.85006 1.73221 1.42005 1.93600 1.82756 1.71869 1.45048 1.32273 1.29294 1.14208 0.98797 1.21272 0.88285 0.89132 0.98789 1.22050 0.91548 1.00777 1.00228 1.27203 0.39120 0.97346 0.95044 1.99999 1.85304 1.28685 1.99985 1.99922 1.78197 1.46032 1.91680 1.99921 1.97196 1.27782 1.92787 1.99920 1.96424 1.28553 1.92885 1.99923 1.75484 1.46449 1.93284 1.22011 0.93652 1.01401 0.97827 1.21216 0.87208 0.89877 0.99741 0.93200 0.92951 0.92718 0.92928 0.91560 0.90268 0.91719 0.88726 0.93397 0.92341 0.87553 0.79096 0.79021 0.79115 0.79162 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 614. 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 -0.15 -1.80 9.91 37.16 0.37 -1.43 16 2 C -0.13 -1.84 5.82 -26.73 -0.16 -2.00 16 3 C -0.11 -1.85 4.63 -26.73 -0.12 -1.97 16 4 C 0.07 1.42 2.51 -69.08 -0.17 1.25 16 5 C 0.49 13.02 7.19 36.00 0.26 13.27 16 6 O -0.68 -19.26 14.99 -20.22 -0.30 -19.57 16 7 O -0.69 -21.27 18.00 -20.23 -0.36 -21.63 16 8 N -0.95 -15.83 2.37 -115.85 -0.27 -16.11 16 9 C 0.09 1.44 8.81 59.85 0.53 1.97 16 10 S 2.68 38.03 5.64 -107.50 -0.61 37.43 16 11 O -0.95 -13.63 16.35 -57.17 -0.94 -14.57 16 12 O -0.94 -14.51 15.85 -57.17 -0.91 -15.42 16 13 C -0.67 -8.15 5.97 -39.59 -0.24 -8.39 16 14 C 0.04 0.50 9.52 -39.59 -0.38 0.13 16 15 C -0.13 -1.51 8.62 -39.58 -0.34 -1.85 16 16 C 0.42 5.59 4.82 -39.58 -0.19 5.40 16 17 F -0.14 -2.94 16.67 2.25 0.04 -2.90 16 18 F -0.16 -2.94 15.31 2.25 0.03 -2.91 16 19 F -0.18 -3.16 15.31 2.25 0.03 -3.13 16 20 F -0.18 -3.12 15.32 2.25 0.03 -3.08 16 21 F -0.15 -2.91 15.30 2.25 0.03 -2.87 16 22 C -0.13 -1.40 8.62 -39.58 -0.34 -1.74 16 23 C 0.04 0.38 9.52 -39.58 -0.38 0.01 16 24 H 0.05 0.53 8.14 -51.93 -0.42 0.10 16 25 H 0.05 0.60 8.14 -51.93 -0.42 0.17 16 26 H 0.05 0.64 8.14 -51.93 -0.42 0.21 16 27 H 0.05 0.74 7.75 -51.93 -0.40 0.34 16 28 H 0.07 0.96 8.14 -51.93 -0.42 0.54 16 29 H 0.08 1.46 8.14 -51.93 -0.42 1.04 16 30 H 0.06 1.10 7.51 -51.93 -0.39 0.72 16 31 H 0.09 1.79 6.91 -51.93 -0.36 1.43 16 32 H 0.05 0.62 8.14 -51.93 -0.42 0.20 16 33 H 0.06 0.73 7.79 -51.93 -0.40 0.32 16 34 H 0.11 1.95 5.94 -51.93 -0.31 1.64 16 35 H 0.19 1.85 7.62 -52.48 -0.40 1.45 16 36 H 0.19 1.94 7.40 -52.49 -0.39 1.55 16 37 H 0.19 1.64 7.40 -52.49 -0.39 1.25 16 38 H 0.19 1.32 7.62 -52.48 -0.40 0.93 16 LS Contribution 351.85 15.07 5.30 5.30 Total: -1.00 -37.86 351.85 -5.05 -42.91 By element: Atomic # 1 Polarization: 17.88 SS G_CDS: -5.98 Total: 11.90 kcal Atomic # 6 Polarization: 5.81 SS G_CDS: -1.16 Total: 4.65 kcal Atomic # 7 Polarization: -15.83 SS G_CDS: -0.27 Total: -16.11 kcal Atomic # 8 Polarization: -68.68 SS G_CDS: -2.51 Total: -71.19 kcal Atomic # 9 Polarization: -15.07 SS G_CDS: 0.18 Total: -14.89 kcal Atomic # 16 Polarization: 38.03 SS G_CDS: -0.61 Total: 37.43 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -37.86 -5.05 -42.91 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. REAL300017817387.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 243.095 kcal (2) G-P(sol) polarization free energy of solvation -37.862 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 205.233 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.051 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.913 kcal (6) G-S(sol) free energy of system = (1) + (5) 200.182 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 35.17 seconds