Wall clock time and date at job start Mon Jan 13 2020 20:22:37 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 O 2 2 C 1.21917 * 1 3 3 O 1.21923 * 120.00740 * 2 1 4 4 C 1.50704 * 120.00010 * 179.72764 * 2 1 3 5 5 C 1.53197 * 109.58522 * 298.58226 * 4 2 1 6 6 C 1.53039 * 109.31498 * 174.41992 * 5 4 2 7 7 C 1.53040 * 109.53758 * 298.63176 * 6 5 4 8 8 C 1.53192 * 109.31201 * 61.36375 * 7 6 5 9 9 N 1.46924 * 108.77910 * 305.36472 * 8 7 6 10 10 S 1.65598 * 120.63406 * 233.61039 * 9 8 7 11 11 O 1.42097 * 106.40175 * 201.05165 * 10 9 8 12 12 O 1.42102 * 106.40153 * 333.97368 * 10 9 8 13 13 C 1.76202 * 107.21971 * 87.51275 * 10 9 8 14 14 C 1.38240 * 119.99632 * 286.96602 * 13 10 9 15 15 C 1.38237 * 119.99552 * 179.97438 * 14 13 10 16 16 C 1.38232 * 120.00204 * 359.97438 * 15 14 13 17 Xx 1.81007 * 120.00150 * 179.97438 * 16 15 14 18 17 F 8.77784 * 22.83878 * 186.38684 * 2 1 3 19 18 F 1.60994 * 89.99893 * 134.99849 * 17 16 15 20 19 F 1.61005 * 89.99834 * 314.99988 * 17 16 15 21 20 F 1.60999 * 89.99940 * 224.99962 * 17 16 15 22 21 F 1.61007 * 89.99549 * 44.99778 * 17 16 15 23 22 C 1.38232 * 120.00004 * 359.95249 * 16 15 14 24 23 C 1.38233 * 120.00207 * 359.85644 * 23 16 15 25 24 H 1.08994 * 109.58936 * 178.15067 * 4 2 1 26 25 H 1.09006 * 109.49042 * 294.37211 * 5 4 2 27 26 H 1.08994 * 109.50085 * 54.46497 * 5 4 2 28 27 H 1.09010 * 109.45884 * 58.65236 * 6 5 4 29 28 H 1.08999 * 109.45891 * 178.60783 * 6 5 4 30 29 H 1.08997 * 109.49615 * 181.31384 * 7 6 5 31 30 H 1.08996 * 109.49822 * 301.41326 * 7 6 5 32 31 H 1.09003 * 109.59025 * 65.15184 * 8 7 6 33 32 H 1.08998 * 109.58851 * 185.57583 * 8 7 6 34 33 H 1.07995 * 120.00151 * 359.97224 * 14 13 10 35 34 H 1.07999 * 119.99613 * 179.97438 * 15 14 13 36 35 H 1.08001 * 119.99986 * 180.02562 * 23 16 15 37 36 H 1.07996 * 120.00490 * 179.97438 * 24 23 16 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 0.0062 5 6 1.6315 -2.0891 1.2774 6 6 2.2887 -3.4696 1.2124 7 6 1.7424 -4.2404 0.0084 8 6 2.0848 -3.4809 -1.2771 9 7 1.5813 -2.1054 -1.1622 10 16 0.5914 -1.4691 -2.3274 11 8 0.6871 -0.0565 -2.2075 12 8 0.8846 -2.1689 -3.5289 13 6 -1.0631 -1.8941 -1.8953 14 6 -1.5046 -3.1953 -2.0472 15 6 -2.8024 -3.5288 -1.7077 16 6 -3.6586 -2.5614 -1.2158 17 9 -6.8705 -3.3859 -0.3790 18 9 -5.2166 -2.1591 0.5950 19 9 -5.4997 -3.8369 -2.1387 20 9 -5.8936 -1.6798 -1.5254 21 9 -4.8226 -4.3162 -0.0183 22 6 -3.2166 -1.2606 -1.0624 23 6 -1.9176 -0.9279 -1.3982 24 1 3.0442 -1.1086 -0.0279 25 1 2.0036 -1.5495 2.1484 26 1 0.5504 -2.2041 1.3547 27 1 3.3677 -3.3537 1.1102 28 1 2.0678 -4.0203 2.1268 29 1 2.1935 -5.2321 -0.0238 30 1 0.6602 -4.3352 0.0977 31 1 3.1660 -3.4639 -1.4146 32 1 1.6139 -3.9725 -2.1284 33 1 -0.8356 -3.9511 -2.4312 34 1 -3.1475 -4.5452 -1.8268 35 1 -3.8853 -0.5049 -0.6776 36 1 -1.5723 0.0884 -1.2787 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. 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 REAL300007577562.mol2 37 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 20:22:37 Heat of formation + Delta-G solvation = 212.500386 kcal Electronic energy + Delta-G solvation = -35282.767905 eV Core-core repulsion = 29483.547671 eV Total energy + Delta-G solvation = -5799.220234 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 35.20 seconds Orbital eigenvalues (eV) -42.90548 -42.75072 -42.69638 -42.59413 -42.24371 -39.95777 -38.83672 -37.36599 -36.11502 -35.42740 -32.54732 -32.24813 -31.93304 -31.56519 -30.71455 -24.56517 -23.58833 -23.40332 -23.20845 -20.29442 -19.35928 -18.90371 -17.70694 -16.67295 -16.34437 -15.58465 -15.34790 -15.17028 -14.56799 -14.42432 -14.38380 -14.16313 -14.07963 -14.03488 -13.65887 -13.50750 -13.27461 -13.09214 -12.98891 -12.97328 -12.89104 -12.73235 -12.66423 -12.60858 -12.44036 -12.29081 -12.15642 -12.12087 -11.89142 -11.79835 -11.63010 -11.35796 -11.07238 -10.98129 -10.88234 -10.72093 -10.67543 -10.52446 -10.26349 -10.07473 -9.90380 -9.83364 -8.72500 -7.87673 -7.70236 -7.36004 -3.81690 -3.31947 -2.25520 -0.11945 0.49464 0.64210 2.59051 3.14202 3.65021 3.88337 3.97472 4.11422 4.48660 4.65525 4.79451 4.89220 4.92034 4.95061 5.07551 5.20451 5.28491 5.32171 5.39475 5.57449 5.59280 5.68727 5.86137 5.87790 5.97591 6.08820 6.12274 6.25855 6.29171 6.33723 6.59992 6.75238 7.00356 10.33563 10.60939 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.014179 B = 0.004172 C = 0.004053 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1974.228265 B = 6710.352817 C = 6906.021644 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.696 6.696 2 C 0.507 3.493 3 O -0.660 6.660 4 C 0.080 3.920 5 C -0.116 4.116 6 C -0.117 4.117 7 C -0.135 4.135 8 C 0.115 3.885 9 N -0.969 5.969 10 S 2.690 3.310 11 O -0.892 6.892 12 O -0.966 6.966 13 C -0.657 4.657 14 C 0.025 3.975 15 C -0.148 4.148 16 C 0.407 3.593 17 F -0.154 7.154 18 F -0.152 7.152 19 F -0.176 7.176 20 F -0.165 7.165 21 F -0.171 7.171 22 C -0.140 4.140 23 C 0.099 3.901 24 H 0.076 0.924 25 H 0.068 0.932 26 H 0.071 0.929 27 H 0.061 0.939 28 H 0.059 0.941 29 H 0.071 0.929 30 H 0.065 0.935 31 H 0.075 0.925 32 H 0.083 0.917 33 H 0.178 0.822 34 H 0.181 0.819 35 H 0.184 0.816 36 H 0.220 0.780 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.877 -10.616 -2.918 11.169 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 O -0.615 6.615 2 C 0.340 3.660 3 O -0.571 6.571 4 C -0.028 4.028 5 C -0.155 4.155 6 C -0.155 4.155 7 C -0.174 4.174 8 C -0.010 4.010 9 N -0.810 5.810 10 S 2.775 3.225 11 O -0.882 6.882 12 O -0.956 6.956 13 C -0.737 4.737 14 C 0.007 3.993 15 C -0.167 4.167 16 C 0.401 3.599 17 F -0.154 7.154 18 F -0.150 7.150 19 F -0.175 7.175 20 F -0.163 7.163 21 F -0.170 7.170 22 C -0.158 4.158 23 C 0.081 3.919 24 H 0.094 0.906 25 H 0.087 0.913 26 H 0.089 0.911 27 H 0.080 0.920 28 H 0.078 0.922 29 H 0.090 0.910 30 H 0.084 0.916 31 H 0.093 0.907 32 H 0.101 0.899 33 H 0.195 0.805 34 H 0.199 0.801 35 H 0.201 0.799 36 H 0.236 0.764 Dipole moment (debyes) X Y Z Total from point charges 1.937 -9.740 -3.642 10.577 hybrid contribution -1.742 -1.265 1.049 2.395 sum 0.195 -11.005 -2.593 11.308 Atomic orbital electron populations 1.90380 1.17401 1.89674 1.64060 1.17837 0.86351 0.85404 0.76376 1.90676 1.73655 1.32783 1.59969 1.23034 1.01375 0.95210 0.83164 1.21695 1.01545 0.94728 0.97529 1.21501 1.00185 0.96424 0.97356 1.21932 1.01596 0.98491 0.95383 1.21488 1.00493 0.81180 0.97884 1.57587 1.61342 1.22461 1.39586 1.02614 0.72623 0.74616 0.72693 1.93761 1.83946 1.26112 1.84411 1.93570 1.83443 1.76107 1.42516 1.32134 1.28509 1.00530 1.12565 1.21122 0.90069 0.95540 0.92572 1.21712 0.89571 1.02731 1.02640 1.27633 0.41140 0.91654 0.99447 2.00000 1.98742 1.22404 1.94256 1.99923 1.97444 1.35437 1.82203 1.99919 1.92482 1.49707 1.75356 1.99921 1.97499 1.19232 1.99660 1.99919 1.85374 1.32680 1.98978 1.22239 0.96098 0.93512 1.03941 1.22084 0.83382 1.03144 0.83289 0.90637 0.91345 0.91075 0.92027 0.92185 0.91045 0.91640 0.90679 0.89852 0.80520 0.80143 0.79906 0.76407 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 751. 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 O -0.70 -17.92 11.50 -27.82 -0.32 -18.24 16 2 C 0.51 13.34 4.19 36.01 0.15 13.49 16 3 O -0.66 -20.71 17.87 -25.67 -0.46 -21.17 16 4 C 0.08 1.58 3.34 -68.74 -0.23 1.35 16 5 C -0.12 -1.91 5.33 -26.61 -0.14 -2.05 16 6 C -0.12 -1.41 5.88 -26.69 -0.16 -1.57 16 7 C -0.14 -1.39 6.08 -26.61 -0.16 -1.55 16 8 C 0.12 1.36 6.37 -3.71 -0.02 1.33 16 9 N -0.97 -15.98 3.29 -107.69 -0.35 -16.33 16 10 S 2.69 47.21 5.04 -107.50 -0.54 46.67 16 11 O -0.89 -20.44 12.59 -69.53 -0.88 -21.32 16 12 O -0.97 -16.32 16.61 -57.17 -0.95 -17.27 16 13 C -0.66 -9.58 5.66 -39.58 -0.22 -9.80 16 14 C 0.03 0.28 9.56 -39.58 -0.38 -0.10 16 15 C -0.15 -1.69 8.62 -39.58 -0.34 -2.03 16 16 C 0.41 5.85 4.82 -39.59 -0.19 5.66 16 17 F -0.15 -3.33 16.66 2.25 0.04 -3.29 16 18 F -0.15 -2.93 15.31 2.25 0.03 -2.90 16 19 F -0.18 -3.22 15.31 2.25 0.03 -3.18 16 20 F -0.16 -3.10 15.31 2.25 0.03 -3.07 16 21 F -0.17 -3.16 15.32 2.25 0.03 -3.12 16 22 C -0.14 -1.95 8.62 -39.59 -0.34 -2.29 16 23 C 0.10 1.51 7.85 -39.58 -0.31 1.20 16 24 H 0.08 1.50 8.12 -51.93 -0.42 1.08 16 25 H 0.07 1.14 8.14 -51.93 -0.42 0.71 16 26 H 0.07 1.23 8.00 -51.93 -0.42 0.81 16 27 H 0.06 0.71 8.14 -51.92 -0.42 0.28 16 28 H 0.06 0.64 8.14 -51.93 -0.42 0.22 16 29 H 0.07 0.56 8.14 -51.93 -0.42 0.13 16 30 H 0.06 0.66 8.14 -51.93 -0.42 0.24 16 31 H 0.07 0.81 8.14 -51.93 -0.42 0.39 16 32 H 0.08 0.80 7.20 -51.93 -0.37 0.42 16 33 H 0.18 1.26 8.04 -52.49 -0.42 0.84 16 34 H 0.18 1.67 7.40 -52.49 -0.39 1.28 16 35 H 0.18 2.33 7.40 -52.49 -0.39 1.94 16 36 H 0.22 3.85 5.69 -52.49 -0.30 3.55 16 LS Contribution 321.83 15.07 4.85 4.85 Total: -1.00 -36.76 321.83 -6.07 -42.83 By element: Atomic # 1 Polarization: 17.14 SS G_CDS: -5.25 Total: 11.90 kcal Atomic # 6 Polarization: 6.00 SS G_CDS: -2.35 Total: 3.65 kcal Atomic # 7 Polarization: -15.98 SS G_CDS: -0.35 Total: -16.33 kcal Atomic # 8 Polarization: -75.39 SS G_CDS: -2.60 Total: -78.00 kcal Atomic # 9 Polarization: -15.74 SS G_CDS: 0.18 Total: -15.57 kcal Atomic # 16 Polarization: 47.21 SS G_CDS: -0.54 Total: 46.67 kcal Total LS contribution 4.85 Total: 4.85 kcal Total: -36.76 -6.07 -42.83 kcal The number of atoms in the molecule is 36 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. REAL300007577562.mol2 37 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 255.331 kcal (2) G-P(sol) polarization free energy of solvation -36.761 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 218.570 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.070 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.830 kcal (6) G-S(sol) free energy of system = (1) + (5) 212.500 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 35.20 seconds