Wall clock time and date at job start Mon Jan 13 2020 19:22:58 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 1.52997 * 109.47127 * 2 1 4 4 H 1.09002 * 109.47196 * 55.00329 * 3 2 1 5 5 C 1.53000 * 109.47341 * 295.00521 * 3 2 1 6 6 C 1.53001 * 109.46997 * 174.99904 * 3 2 1 7 7 H 1.08993 * 109.47488 * 305.00558 * 6 3 2 8 8 N 1.46498 * 109.47138 * 184.99875 * 6 3 2 9 9 S 1.65600 * 119.99962 * 145.00159 * 8 6 3 10 10 O 1.42102 * 106.40452 * 178.54340 * 9 8 6 11 11 O 1.42099 * 106.40341 * 311.46413 * 9 8 6 12 12 C 1.76195 * 107.21639 * 65.00190 * 9 8 6 13 13 C 1.38211 * 120.00434 * 270.27231 * 12 9 8 14 14 C 1.38257 * 120.00136 * 179.97438 * 13 12 9 15 15 C 1.38209 * 120.00016 * 359.97438 * 14 13 12 16 16 C 1.38254 * 120.00427 * 359.97438 * 15 14 13 17 Xx 1.80992 * 120.00161 * 179.97438 * 16 15 14 18 17 F 9.48037 * 152.84939 * 50.34770 * 3 1 2 19 18 F 1.60996 * 90.00420 * 314.99886 * 17 16 15 20 19 F 1.61001 * 89.99849 * 135.00038 * 17 16 15 21 20 F 1.61002 * 89.99900 * 45.00189 * 17 16 15 22 21 F 1.60997 * 90.00292 * 224.99626 * 17 16 15 23 22 C 1.38211 * 119.99430 * 359.81506 * 16 15 14 24 23 C 1.50704 * 109.46801 * 65.00562 * 6 3 2 25 24 O 1.21915 * 120.00217 * 89.99519 * 24 6 3 26 25 O 1.21924 * 119.99850 * 269.99525 * 24 6 3 27 26 H 1.09001 * 109.47002 * 299.99574 * 1 2 3 28 27 H 1.08993 * 109.46955 * 60.00011 * 1 2 3 29 28 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 30 29 H 1.09001 * 109.46801 * 120.00272 * 2 1 3 31 30 H 1.09001 * 109.46998 * 239.99868 * 2 1 3 32 31 H 1.09004 * 109.47031 * 180.02562 * 5 3 2 33 32 H 1.09002 * 109.46818 * 300.00038 * 5 3 2 34 33 H 1.08994 * 109.47281 * 59.99487 * 5 3 2 35 34 H 0.97003 * 120.00335 * 325.00513 * 8 6 3 36 35 H 1.07998 * 119.99348 * 359.97438 * 13 12 9 37 36 H 1.08002 * 119.99746 * 179.97438 * 14 13 12 38 37 H 1.08003 * 119.99531 * 179.97438 * 15 14 13 39 38 H 1.08004 * 120.00037 * 180.02562 * 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 6 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 1 1.6055 1.9815 0.8419 5 6 1.6352 2.1266 -1.3073 6 6 3.5649 1.4443 0.1257 7 1 3.8571 0.8799 1.0112 8 7 4.0434 2.8237 0.2458 9 16 5.3525 3.1659 1.2004 10 8 5.5828 4.5629 1.0801 11 8 5.1211 2.5207 2.4452 12 6 6.7474 2.3677 0.4782 13 6 7.0702 1.0747 0.8444 14 6 8.1644 0.4482 0.2773 15 6 8.9353 1.1148 -0.6563 16 6 8.6119 2.4078 -1.0236 17 9 10.5217 4.0586 -3.3309 18 9 10.9579 2.7711 -1.5061 19 9 8.2858 3.7908 -2.9854 20 9 9.6343 1.9660 -3.1747 21 9 9.6093 4.5958 -1.3168 22 6 7.5155 3.0325 -0.4598 23 6 4.1706 0.8073 -1.0984 24 8 4.4533 1.4932 -2.0659 25 8 4.3778 -0.3940 -1.1213 26 1 -0.3633 0.5138 0.8900 27 1 -0.3633 0.5138 -0.8899 28 1 -0.3633 -1.0277 -0.0005 29 1 1.8933 -0.5139 0.8900 30 1 1.8934 -0.5139 -0.8900 31 1 1.9990 3.1541 -1.3074 32 1 2.0698 1.5876 -2.1491 33 1 0.5490 2.1253 -1.3968 34 1 3.5933 3.5367 -0.2338 35 1 6.4676 0.5537 1.5737 36 1 8.4168 -0.5621 0.5638 37 1 9.7903 0.6255 -1.0990 38 1 7.2625 4.0425 -0.7470 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 REAL300008091958.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 19:22:58 Heat of formation + Delta-G solvation = 189.641151 kcal Electronic energy + Delta-G solvation = -35434.292395 eV Core-core repulsion = 29606.769431 eV Total energy + Delta-G solvation = -5827.522963 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 35.52 seconds Orbital eigenvalues (eV) -42.85921 -42.66319 -42.62188 -42.44728 -42.17535 -40.05455 -38.56706 -37.29509 -35.96185 -35.54665 -33.56651 -32.37326 -32.24489 -31.56405 -29.11817 -26.31975 -24.07966 -23.19543 -23.05708 -20.25974 -19.48232 -18.24749 -18.08638 -17.46581 -16.62202 -16.45599 -15.64432 -14.95447 -14.85993 -14.65221 -14.29358 -14.25025 -13.95061 -13.90032 -13.52279 -13.22850 -13.20718 -13.01938 -12.94701 -12.75768 -12.71024 -12.61446 -12.56270 -12.35450 -12.29675 -12.25971 -12.20483 -12.18853 -12.15567 -12.06554 -12.00938 -11.56596 -11.50271 -11.38913 -11.04162 -10.88549 -10.47159 -10.39252 -10.31190 -10.23310 -10.08434 -9.87939 -9.78482 -9.76313 -7.88229 -7.73597 -7.13074 -3.72553 -3.23143 -2.24383 -0.11995 0.26698 0.36878 2.50665 2.96233 3.59887 3.64839 3.79010 4.20689 4.26942 4.34998 4.67863 4.88724 4.94410 5.12455 5.26968 5.35685 5.37031 5.38085 5.50398 5.70173 5.72177 5.80289 5.91568 6.00257 6.15546 6.20981 6.32929 6.36122 6.53474 6.57263 6.62798 6.88080 6.99458 7.31471 10.26042 10.64630 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.014381 B = 0.003960 C = 0.003746 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1946.487163 B = 7069.484858 C = 7472.939438 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 -0.117 4.117 3 C -0.075 4.075 4 H 0.066 0.934 5 C -0.145 4.145 6 C 0.069 3.931 7 H 0.084 0.916 8 N -1.075 6.075 9 S 2.698 3.302 10 O -0.952 6.952 11 O -0.942 6.942 12 C -0.621 4.621 13 C 0.007 3.993 14 C -0.074 4.074 15 C -0.058 4.058 16 C 0.347 3.653 17 F -0.149 7.149 18 F -0.191 7.191 19 F -0.133 7.133 20 F -0.158 7.158 21 F -0.170 7.170 22 C 0.000 4.000 23 C 0.485 3.515 24 O -0.674 6.674 25 O -0.688 6.688 26 H 0.048 0.952 27 H 0.054 0.946 28 H 0.049 0.951 29 H 0.060 0.940 30 H 0.078 0.922 31 H 0.049 0.951 32 H 0.072 0.928 33 H 0.047 0.953 34 H 0.420 0.580 35 H 0.179 0.821 36 H 0.185 0.815 37 H 0.185 0.815 38 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.369 -1.150 9.194 9.273 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 -0.155 4.155 3 C -0.095 4.095 4 H 0.084 0.916 5 C -0.202 4.202 6 C -0.039 4.039 7 H 0.102 0.898 8 N -0.839 5.839 9 S 2.781 3.219 10 O -0.942 6.942 11 O -0.932 6.932 12 C -0.701 4.701 13 C -0.011 4.011 14 C -0.092 4.092 15 C -0.076 4.076 16 C 0.340 3.660 17 F -0.149 7.149 18 F -0.189 7.189 19 F -0.131 7.131 20 F -0.156 7.156 21 F -0.169 7.169 22 C -0.018 4.018 23 C 0.318 3.682 24 O -0.588 6.588 25 O -0.603 6.603 26 H 0.067 0.933 27 H 0.073 0.927 28 H 0.069 0.931 29 H 0.079 0.921 30 H 0.097 0.903 31 H 0.068 0.932 32 H 0.091 0.909 33 H 0.066 0.934 34 H 0.257 0.743 35 H 0.196 0.804 36 H 0.202 0.798 37 H 0.202 0.798 38 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges -0.056 -1.016 9.687 9.741 hybrid contribution 0.856 0.689 -1.609 1.949 sum 0.801 -0.327 8.078 8.125 Atomic orbital electron populations 1.21818 0.96526 1.01017 1.01303 1.21505 0.94654 0.95859 1.03485 1.21060 0.93063 0.96943 0.98460 0.91592 1.21871 0.99662 1.00453 0.98262 1.22833 0.96824 0.79867 1.04402 0.89778 1.55042 1.44607 1.17057 1.67218 1.02119 0.72695 0.73148 0.73958 1.93614 1.85094 1.28735 1.86735 1.93622 1.83976 1.77321 1.38268 1.31989 1.20658 1.07745 1.09731 1.21575 0.93876 0.91056 0.94618 1.21574 0.93244 1.00806 0.93576 1.22026 1.02065 0.88769 0.94743 1.26767 0.81192 0.82738 0.75328 1.99998 1.57405 1.62678 1.94779 1.99919 1.63635 1.58788 1.96528 1.99923 1.39485 1.75827 1.97878 1.99921 1.88893 1.32462 1.94294 1.99919 1.76687 1.58195 1.82056 1.21148 0.87475 1.03506 0.89709 1.18389 0.78452 0.86246 0.85156 1.90690 1.61457 1.68457 1.38223 1.90688 1.64239 1.19235 1.86182 0.93309 0.92732 0.93148 0.92105 0.90347 0.93226 0.90898 0.93414 0.74323 0.80381 0.79778 0.79799 0.79498 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 715. 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 -1.96 9.67 37.16 0.36 -1.60 16 2 C -0.12 -1.94 5.03 -26.73 -0.13 -2.08 16 3 C -0.07 -1.28 2.36 -90.62 -0.21 -1.49 16 4 H 0.07 0.97 8.14 -51.93 -0.42 0.55 16 5 C -0.15 -2.50 8.32 37.16 0.31 -2.19 16 6 C 0.07 1.35 2.56 -69.08 -0.18 1.17 16 7 H 0.08 1.53 7.50 -51.93 -0.39 1.14 16 8 N -1.08 -18.26 5.11 -5.88 -0.03 -18.29 16 9 S 2.70 41.97 5.72 -107.50 -0.61 41.36 16 10 O -0.95 -15.95 17.28 -57.17 -0.99 -16.94 16 11 O -0.94 -15.01 16.63 -57.17 -0.95 -15.96 16 12 C -0.62 -9.37 5.94 -39.58 -0.24 -9.60 16 13 C 0.01 0.09 9.52 -39.58 -0.38 -0.28 16 14 C -0.07 -0.77 10.05 -39.59 -0.40 -1.16 16 15 C -0.06 -0.73 8.62 -39.59 -0.34 -1.07 16 16 C 0.35 5.66 4.82 -39.59 -0.19 5.47 16 17 F -0.15 -3.42 16.66 2.25 0.04 -3.39 16 18 F -0.19 -3.67 15.31 2.25 0.03 -3.64 16 19 F -0.13 -2.94 15.31 2.25 0.03 -2.91 16 20 F -0.16 -3.29 15.32 2.25 0.03 -3.25 16 21 F -0.17 -3.47 15.31 2.25 0.03 -3.43 16 22 C 0.00 0.00 8.10 -39.58 -0.32 -0.32 16 23 C 0.48 12.23 5.54 36.01 0.20 12.43 16 24 O -0.67 -19.11 16.58 -20.22 -0.34 -19.45 16 25 O -0.69 -19.47 17.23 -20.23 -0.35 -19.81 16 26 H 0.05 0.57 8.14 -51.93 -0.42 0.15 16 27 H 0.05 0.70 6.56 -51.93 -0.34 0.36 16 28 H 0.05 0.60 8.14 -51.93 -0.42 0.18 16 29 H 0.06 0.97 8.14 -51.93 -0.42 0.55 16 30 H 0.08 1.56 7.07 -51.93 -0.37 1.20 16 31 H 0.05 0.80 6.73 -51.93 -0.35 0.45 16 32 H 0.07 1.53 6.56 -51.93 -0.34 1.19 16 33 H 0.05 0.69 6.56 -51.93 -0.34 0.35 16 34 H 0.42 6.56 7.32 -34.47 -0.25 6.30 16 35 H 0.18 1.88 7.62 -52.49 -0.40 1.48 16 36 H 0.19 1.06 8.06 -52.49 -0.42 0.64 16 37 H 0.18 1.86 7.40 -52.48 -0.39 1.48 16 38 H 0.19 2.96 6.96 -52.48 -0.37 2.59 16 LS Contribution 347.88 15.07 5.24 5.24 Total: -1.00 -37.59 347.88 -5.02 -42.61 By element: Atomic # 1 Polarization: 24.24 SS G_CDS: -5.65 Total: 18.59 kcal Atomic # 6 Polarization: 0.79 SS G_CDS: -1.52 Total: -0.73 kcal Atomic # 7 Polarization: -18.26 SS G_CDS: -0.03 Total: -18.29 kcal Atomic # 8 Polarization: -69.54 SS G_CDS: -2.62 Total: -72.16 kcal Atomic # 9 Polarization: -16.79 SS G_CDS: 0.18 Total: -16.62 kcal Atomic # 16 Polarization: 41.97 SS G_CDS: -0.61 Total: 41.36 kcal Total LS contribution 5.24 Total: 5.24 kcal Total: -37.59 -5.02 -42.61 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. REAL300008091958.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 232.251 kcal (2) G-P(sol) polarization free energy of solvation -37.593 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 194.658 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.017 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.610 kcal (6) G-S(sol) free energy of system = (1) + (5) 189.641 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 35.52 seconds