Wall clock time and date at job start Wed Jan 15 2020 11:21:59 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 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 C 1.50695 * 109.47112 * 184.99734 * 3 2 1 5 5 O 1.21923 * 120.00302 * 0.02562 * 4 3 2 6 6 O 1.21923 * 120.00116 * 180.02562 * 4 3 2 7 7 N 1.46500 * 109.46998 * 120.00051 * 2 1 3 8 8 S 1.65594 * 120.00086 * 94.99557 * 7 2 1 9 9 O 1.42100 * 106.40520 * 178.54186 * 8 7 2 10 10 O 1.42103 * 106.40646 * 311.46367 * 8 7 2 11 11 C 1.76202 * 107.21703 * 65.00413 * 8 7 2 12 12 C 1.38213 * 119.99923 * 270.27187 * 11 8 7 13 13 C 1.38257 * 120.00079 * 179.97438 * 12 11 8 14 14 C 1.38214 * 120.00184 * 359.97438 * 13 12 11 15 15 C 1.38260 * 119.99454 * 359.97438 * 14 13 12 16 Xx 1.80998 * 119.99450 * 179.97438 * 15 14 13 17 16 F 8.19641 * 162.36878 * 157.90728 * 2 1 3 18 17 F 1.61006 * 90.00407 * 315.00159 * 16 15 14 19 18 F 1.61004 * 89.99926 * 135.00071 * 16 15 14 20 19 F 1.61001 * 90.00040 * 45.00079 * 16 15 14 21 20 F 1.61001 * 89.99960 * 225.00079 * 16 15 14 22 21 C 1.38215 * 120.00359 * 359.81536 * 15 14 13 23 22 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 24 23 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 25 24 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 26 25 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 27 26 H 1.08994 * 109.47510 * 305.00071 * 3 2 1 28 27 H 1.09001 * 109.47096 * 64.99934 * 3 2 1 29 28 H 0.97006 * 119.99909 * 275.00570 * 7 2 1 30 29 H 1.08001 * 120.00142 * 359.97438 * 12 11 8 31 30 H 1.08001 * 119.99528 * 179.97438 * 13 12 11 32 31 H 1.07999 * 120.00271 * 179.97438 * 14 13 12 33 32 H 1.07991 * 119.99982 * 180.02562 * 22 15 14 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 6 3.5419 1.4443 -0.1238 5 8 4.1482 0.3896 -0.2050 6 8 4.1508 2.5004 -0.1427 7 7 2.0184 -0.6906 1.1962 8 16 2.4121 -2.2974 1.1219 9 8 2.8775 -2.6568 2.4155 10 8 1.3246 -2.9478 0.4787 11 6 3.7927 -2.4464 0.0373 12 6 3.5905 -2.6385 -1.3164 13 6 4.6738 -2.7550 -2.1676 14 6 5.9590 -2.6787 -1.6648 15 6 6.1612 -2.4854 -0.3108 16 9 9.3415 -2.3003 0.9337 17 9 8.2669 -3.6610 -0.5403 18 9 7.4217 -1.1113 1.2355 19 9 8.2594 -1.4068 -0.8610 20 9 7.4292 -3.3655 1.5562 21 6 5.0783 -2.3647 0.5394 22 1 -0.3633 0.5139 -0.8900 23 1 -0.3633 -1.0276 0.0005 24 1 -0.3633 0.5138 0.8900 25 1 1.8934 -0.5138 -0.8900 26 1 1.6055 1.9815 -0.8417 27 1 1.7517 1.9298 0.9314 28 1 2.1109 -0.2067 2.0318 29 1 2.5863 -2.6978 -1.7094 30 1 4.5157 -2.9055 -3.2253 31 1 6.8053 -2.7700 -2.3296 32 1 5.2363 -2.2133 1.5969 RHF calculation, no. of doubly occupied orbitals= 61 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 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 REAL300010769032.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:21:59 Heat of formation + Delta-G solvation = 197.594175 kcal Electronic energy + Delta-G solvation = -31287.801914 eV Core-core repulsion = 25771.699058 eV Total energy + Delta-G solvation = -5516.102856 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 20.62 seconds Orbital eigenvalues (eV) -42.70509 -42.52036 -42.37741 -42.27849 -41.99197 -39.87861 -37.84100 -37.24784 -35.92682 -35.58566 -32.29884 -32.06526 -31.42683 -30.25625 -27.07728 -23.95340 -23.01328 -21.39294 -19.60263 -18.15322 -18.06059 -17.45620 -16.49033 -16.40230 -15.66405 -14.80474 -14.59490 -14.38722 -14.06050 -13.79890 -13.72845 -13.44006 -13.28795 -13.03376 -13.00092 -12.78391 -12.71185 -12.61799 -12.59649 -12.43955 -12.38285 -12.17214 -12.13814 -12.12352 -12.01826 -11.97713 -11.94211 -11.81964 -11.55442 -11.28464 -10.81716 -10.60277 -10.44596 -10.15512 -10.08987 -9.81183 -9.60246 -9.33119 -7.75756 -7.65349 -7.19351 -3.54746 -3.06302 -2.06225 0.04691 0.42693 0.50490 2.64992 3.00067 3.70425 3.80237 3.92829 4.34360 4.37540 4.52070 4.77693 5.06587 5.10190 5.24847 5.30299 5.43594 5.46043 5.50773 5.55704 5.79314 5.84013 6.07492 6.23163 6.29619 6.56223 6.74777 6.83135 7.22981 10.42935 10.78595 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.014463 B = 0.005757 C = 0.005063 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1935.554829 B = 4862.329751 C = 5528.525125 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.172 4.172 2 C 0.173 3.827 3 C -0.197 4.197 4 C 0.493 3.507 5 O -0.695 6.695 6 O -0.700 6.700 7 N -1.078 6.078 8 S 2.705 3.295 9 O -0.954 6.954 10 O -0.948 6.948 11 C -0.593 4.593 12 C -0.001 4.001 13 C -0.083 4.083 14 C -0.061 4.061 15 C 0.365 3.635 16 F -0.158 7.158 17 F -0.200 7.200 18 F -0.114 7.114 19 F -0.159 7.159 20 F -0.185 7.185 21 C 0.018 3.982 22 H 0.064 0.936 23 H 0.065 0.935 24 H 0.058 0.942 25 H 0.080 0.920 26 H 0.071 0.929 27 H 0.066 0.934 28 H 0.419 0.581 29 H 0.172 0.828 30 H 0.179 0.821 31 H 0.183 0.817 32 H 0.187 0.813 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.112 -9.849 -4.867 14.274 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 -0.232 4.232 2 C 0.066 3.934 3 C -0.238 4.238 4 C 0.329 3.671 5 O -0.612 6.612 6 O -0.615 6.615 7 N -0.839 5.839 8 S 2.788 3.212 9 O -0.944 6.944 10 O -0.938 6.938 11 C -0.674 4.674 12 C -0.020 4.020 13 C -0.102 4.102 14 C -0.078 4.078 15 C 0.358 3.642 16 F -0.158 7.158 17 F -0.198 7.198 18 F -0.113 7.113 19 F -0.158 7.158 20 F -0.183 7.183 21 C 0.000 4.000 22 H 0.083 0.917 23 H 0.084 0.916 24 H 0.077 0.923 25 H 0.098 0.902 26 H 0.090 0.910 27 H 0.084 0.916 28 H 0.255 0.745 29 H 0.190 0.810 30 H 0.196 0.804 31 H 0.200 0.800 32 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges -9.129 -10.625 -4.683 14.770 hybrid contribution 1.759 0.980 0.368 2.047 sum -7.370 -9.645 -4.314 12.882 Atomic orbital electron populations 1.22401 0.95874 1.02601 1.02284 1.20527 0.92057 0.95165 0.85658 1.23063 1.05138 0.93677 1.01920 1.18147 0.86038 0.86430 0.76520 1.90516 1.70724 1.37375 1.62601 1.90679 1.70489 1.38088 1.62284 1.55113 1.79887 1.29501 1.19372 1.01921 0.73172 0.73044 0.73045 1.93616 1.81753 1.82280 1.36796 1.93613 1.49074 1.73549 1.77539 1.31589 1.10604 1.13483 1.11763 1.21383 1.01784 0.88006 0.90828 1.21409 0.86193 1.00967 1.01581 1.21990 0.99733 0.95392 0.90730 1.26639 0.39659 1.10809 0.87063 2.00000 1.99749 1.17879 1.98171 1.99916 1.96691 1.26694 1.96520 1.99928 1.90160 1.22805 1.98365 1.99922 1.96122 1.38358 1.81387 1.99918 1.93461 1.34721 1.90220 1.21100 0.84690 0.89986 1.04237 0.91667 0.91617 0.92312 0.90162 0.91028 0.91565 0.74525 0.81030 0.80390 0.79951 0.79617 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 565. 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 -0.17 -2.10 9.52 37.16 0.35 -1.75 16 2 C 0.17 2.67 2.33 -67.93 -0.16 2.51 16 3 C -0.20 -3.87 5.38 -27.89 -0.15 -4.03 16 4 C 0.49 13.36 7.92 36.00 0.28 13.64 16 5 O -0.70 -18.24 13.87 -20.23 -0.28 -18.52 16 6 O -0.70 -22.94 18.00 -20.23 -0.36 -23.30 16 7 N -1.08 -16.31 4.61 -4.89 -0.02 -16.33 16 8 S 2.70 39.27 5.65 -107.50 -0.61 38.66 16 9 O -0.95 -15.89 17.28 -57.17 -0.99 -16.88 16 10 O -0.95 -13.49 16.55 -57.17 -0.95 -14.43 16 11 C -0.59 -8.64 4.28 -39.58 -0.17 -8.80 16 12 C 0.00 -0.01 8.88 -39.58 -0.35 -0.37 16 13 C -0.08 -0.80 10.05 -39.58 -0.40 -1.19 16 14 C -0.06 -0.78 8.62 -39.58 -0.34 -1.12 16 15 C 0.36 6.33 4.82 -39.58 -0.19 6.14 16 16 F -0.16 -3.89 16.66 2.25 0.04 -3.86 16 17 F -0.20 -4.09 15.31 2.25 0.03 -4.05 16 18 F -0.11 -2.78 15.31 2.25 0.03 -2.74 16 19 F -0.16 -3.60 15.32 2.25 0.03 -3.57 16 20 F -0.18 -4.02 15.31 2.25 0.03 -3.98 16 21 C 0.02 0.31 7.36 -39.58 -0.29 0.02 16 22 H 0.06 0.70 8.14 -51.93 -0.42 0.28 16 23 H 0.06 0.76 7.64 -51.93 -0.40 0.37 16 24 H 0.06 0.67 8.14 -51.93 -0.42 0.25 16 25 H 0.08 1.18 7.02 -51.93 -0.36 0.82 16 26 H 0.07 1.33 8.14 -51.93 -0.42 0.90 16 27 H 0.07 1.24 8.14 -51.93 -0.42 0.82 16 28 H 0.42 5.98 8.84 -34.47 -0.30 5.68 16 29 H 0.17 1.34 7.62 -52.49 -0.40 0.94 16 30 H 0.18 0.82 8.06 -52.49 -0.42 0.40 16 31 H 0.18 1.97 7.40 -52.49 -0.39 1.58 16 32 H 0.19 3.21 6.96 -52.49 -0.37 2.84 16 LS Contribution 309.13 15.07 4.66 4.66 Total: -1.00 -40.28 309.13 -4.12 -44.40 By element: Atomic # 1 Polarization: 19.22 SS G_CDS: -4.33 Total: 14.89 kcal Atomic # 6 Polarization: 6.46 SS G_CDS: -1.41 Total: 5.05 kcal Atomic # 7 Polarization: -16.31 SS G_CDS: -0.02 Total: -16.33 kcal Atomic # 8 Polarization: -70.55 SS G_CDS: -2.58 Total: -73.13 kcal Atomic # 9 Polarization: -18.38 SS G_CDS: 0.18 Total: -18.20 kcal Atomic # 16 Polarization: 39.27 SS G_CDS: -0.61 Total: 38.66 kcal Total LS contribution 4.66 Total: 4.66 kcal Total: -40.28 -4.12 -44.40 kcal The number of atoms in the molecule is 32 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. REAL300010769032.mol2 33 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 241.999 kcal (2) G-P(sol) polarization free energy of solvation -40.285 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 201.715 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.120 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.405 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.594 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 20.62 seconds