Wall clock time and date at job start Mon Jan 13 2020 19:46:16 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 1.55150 * 110.71860 * 2 1 4 4 C 1.54914 * 101.58169 * 153.86706 * 3 2 1 5 5 N 1.47426 * 104.83034 * 322.99221 * 4 3 2 6 6 S 1.65598 * 125.64627 * 204.16030 * 5 4 3 7 7 O 1.42097 * 106.40347 * 203.51216 * 6 5 4 8 8 O 1.42091 * 106.40668 * 336.43702 * 6 5 4 9 9 C 1.76207 * 107.21669 * 89.97576 * 6 5 4 10 10 C 1.38206 * 120.00002 * 270.27005 * 9 6 5 11 11 C 1.38259 * 120.00038 * 179.97438 * 10 9 6 12 12 C 1.38210 * 119.99809 * 359.97438 * 11 10 9 13 13 C 1.38254 * 120.00332 * 359.96997 * 12 11 10 14 Xx 1.81003 * 120.00089 * 179.97438 * 13 12 11 15 14 F 8.44837 * 76.17438 * 90.36098 * 2 1 3 16 15 F 1.60994 * 90.00118 * 315.00358 * 14 13 12 17 16 F 1.61009 * 89.99806 * 135.00040 * 14 13 12 18 17 F 1.61004 * 89.99765 * 45.00271 * 14 13 12 19 18 F 1.61000 * 89.99909 * 224.99907 * 14 13 12 20 19 C 1.38213 * 119.99906 * 359.82044 * 13 12 11 21 20 C 1.47022 * 108.70238 * 24.12654 * 5 4 3 22 21 C 1.50701 * 109.88016 * 239.52405 * 21 5 4 23 22 O 1.21925 * 120.00209 * 8.54726 * 22 21 5 24 23 O 1.21925 * 119.99991 * 188.54921 * 22 21 5 25 24 H 1.09001 * 109.47002 * 306.47389 * 1 2 3 26 25 H 1.08993 * 109.46955 * 66.47826 * 1 2 3 27 26 H 1.09000 * 109.47050 * 186.47655 * 1 2 3 28 27 H 1.08999 * 110.63577 * 236.66206 * 2 1 3 29 28 H 1.09004 * 111.00836 * 271.93676 * 3 2 1 30 29 H 1.08994 * 111.00873 * 35.79693 * 3 2 1 31 30 H 1.09004 * 110.36694 * 81.82546 * 4 3 2 32 31 H 1.08997 * 110.37016 * 204.15100 * 4 3 2 33 32 H 1.07995 * 120.00109 * 359.97438 * 10 9 6 34 33 H 1.07993 * 119.99808 * 179.97438 * 11 10 9 35 34 H 1.08003 * 119.99761 * 179.97438 * 12 11 10 36 35 H 1.08000 * 120.00211 * 180.02562 * 20 13 12 37 36 H 1.09001 * 109.88365 * 118.36452 * 21 5 4 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 2.0790 1.4512 0.0000 4 6 3.4633 1.2601 0.6684 5 7 3.2446 0.2318 1.7020 6 16 4.1625 0.0222 3.0643 7 8 3.9844 -1.3297 3.4641 8 8 5.4349 0.5879 2.7818 9 6 3.4474 1.0145 4.3328 10 6 3.8576 2.3236 4.4999 11 6 3.2962 3.1024 5.4948 12 6 2.3243 2.5717 6.3220 13 6 1.9131 1.2625 6.1541 14 9 -0.4888 -0.0517 8.2034 15 9 1.3763 1.2136 8.5158 16 9 -0.0948 -0.0788 5.9597 17 9 -0.2368 1.9062 7.0660 18 9 1.5185 -0.7714 7.4095 19 6 2.4713 0.4853 5.1567 20 6 2.0761 -0.5761 1.3234 21 6 1.0211 -0.4855 2.3958 22 8 1.1498 0.3085 3.3120 23 8 0.0389 -1.2062 2.3471 24 1 -0.3633 0.6109 0.8264 25 1 -0.3633 0.4101 -0.9422 26 1 -0.3633 -1.0211 0.1159 27 1 1.9142 -0.5606 -0.8522 28 1 2.1850 1.8288 -1.0170 29 1 1.4453 2.1086 0.5951 30 1 4.1932 0.9132 -0.0631 31 1 3.7961 2.1922 1.1250 32 1 4.6167 2.7384 3.8533 33 1 3.6170 4.1252 5.6256 34 1 1.8860 3.1799 7.0994 35 1 2.1498 -0.5373 5.0252 36 1 2.3741 -1.6148 1.1806 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 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 REAL300008142071.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 19:46:16 Heat of formation + Delta-G solvation = 217.127036 kcal Electronic energy + Delta-G solvation = -36022.770111 eV Core-core repulsion = 30223.750504 eV Total energy + Delta-G solvation = -5799.019608 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 39.25 seconds Orbital eigenvalues (eV) -42.68566 -42.28344 -42.11237 -41.96572 -41.73940 -39.72617 -39.14838 -37.19566 -36.25485 -35.74919 -33.09276 -31.90830 -31.68950 -31.23939 -29.21929 -25.82700 -23.75556 -22.85418 -22.23522 -20.74018 -19.15904 -18.17321 -17.68370 -17.34895 -16.31614 -16.19184 -15.76848 -14.93233 -14.64722 -14.03350 -13.98606 -13.91091 -13.66243 -13.61787 -13.18166 -13.17456 -12.97073 -12.84964 -12.71635 -12.60529 -12.51937 -12.40266 -12.23419 -12.18324 -12.02989 -12.01389 -11.90588 -11.82423 -11.75529 -11.72260 -11.53919 -11.51130 -11.15979 -11.06622 -10.61577 -10.54289 -10.48746 -10.21939 -10.08601 -9.83643 -9.51731 -9.38660 -9.11193 -7.97866 -7.77633 -7.26382 -3.32602 -2.84056 -1.80111 0.16903 0.57077 0.73900 2.77494 3.14109 3.86405 4.01286 4.06286 4.42053 4.51122 4.68846 4.71004 4.76143 5.01392 5.19775 5.26729 5.31257 5.51104 5.56720 5.59707 5.60654 5.74781 5.85409 5.95594 6.00129 6.03265 6.15649 6.31797 6.39090 6.51289 6.57648 6.68056 6.81104 7.08250 10.12127 10.48800 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.012666 B = 0.005485 C = 0.004648 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2210.177278 B = 5103.720357 C = 6022.120716 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.133 4.133 2 C -0.076 4.076 3 C -0.126 4.126 4 C 0.125 3.875 5 N -0.977 5.977 6 S 2.721 3.279 7 O -0.942 6.942 8 O -0.956 6.956 9 C -0.615 4.615 10 C -0.011 4.011 11 C -0.113 4.113 12 C -0.055 4.055 13 C 0.329 3.671 14 F -0.168 7.168 15 F -0.213 7.213 16 F -0.051 7.051 17 F -0.195 7.195 18 F -0.178 7.178 19 C 0.093 3.907 20 C 0.076 3.924 21 C 0.493 3.507 22 O -0.693 6.693 23 O -0.663 6.663 24 H 0.062 0.938 25 H 0.039 0.961 26 H 0.072 0.928 27 H 0.074 0.926 28 H 0.076 0.924 29 H 0.078 0.922 30 H 0.070 0.930 31 H 0.069 0.931 32 H 0.168 0.832 33 H 0.174 0.826 34 H 0.177 0.823 35 H 0.187 0.813 36 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.427 10.169 -5.248 15.481 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 -0.191 4.191 2 C -0.097 4.097 3 C -0.164 4.164 4 C 0.000 4.000 5 N -0.816 5.816 6 S 2.808 3.192 7 O -0.932 6.932 8 O -0.947 6.947 9 C -0.697 4.697 10 C -0.030 4.030 11 C -0.131 4.131 12 C -0.073 4.073 13 C 0.322 3.678 14 F -0.168 7.168 15 F -0.211 7.211 16 F -0.049 7.049 17 F -0.193 7.193 18 F -0.176 7.176 19 C 0.075 3.925 20 C -0.031 4.031 21 C 0.328 3.672 22 O -0.612 6.612 23 O -0.575 6.575 24 H 0.081 0.919 25 H 0.058 0.942 26 H 0.091 0.909 27 H 0.093 0.907 28 H 0.094 0.906 29 H 0.097 0.903 30 H 0.088 0.912 31 H 0.088 0.912 32 H 0.185 0.815 33 H 0.191 0.809 34 H 0.194 0.806 35 H 0.204 0.796 36 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges 10.892 9.648 -4.784 15.317 hybrid contribution -1.558 -0.019 0.877 1.788 sum 9.334 9.629 -3.907 13.968 Atomic orbital electron populations 1.21791 0.93290 1.03890 1.00119 1.21907 0.97128 0.95117 0.95505 1.22876 0.95658 0.97523 1.00381 1.21962 0.97891 0.90245 0.89923 1.58163 1.45214 1.44027 1.34224 1.01341 0.72344 0.73689 0.71863 1.93604 1.86112 1.31644 1.81864 1.93577 1.36466 1.80401 1.84229 1.31620 1.09647 1.10837 1.17587 1.21361 0.95486 0.90973 0.95159 1.21267 0.95480 1.01412 0.94927 1.21857 0.94456 0.90646 1.00364 1.26582 0.73804 0.87568 0.79846 1.99996 1.92922 1.62997 1.60842 1.99916 1.96908 1.52969 1.71271 1.99936 1.97734 1.67039 1.40237 1.99918 1.94007 1.33238 1.92101 1.99919 1.81846 1.52558 1.83317 1.20991 0.84910 1.04225 0.82422 1.23023 0.87186 0.93606 0.99309 1.18321 0.84230 0.81525 0.83101 1.90419 1.83066 1.47645 1.40055 1.90723 1.34510 1.51097 1.81184 0.91879 0.94233 0.90933 0.90725 0.90561 0.90313 0.91219 0.91214 0.81478 0.80923 0.80581 0.79568 0.90307 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 832. 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 -0.13 -2.46 7.85 37.16 0.29 -2.16 16 2 C -0.08 -1.28 3.47 -88.79 -0.31 -1.58 16 3 C -0.13 -1.69 6.53 -24.58 -0.16 -1.85 16 4 C 0.13 1.64 6.98 -2.53 -0.02 1.63 16 5 N -0.98 -16.98 3.12 -105.63 -0.33 -17.31 16 6 S 2.72 47.54 5.41 -107.50 -0.58 46.96 16 7 O -0.94 -19.81 16.87 -57.18 -0.96 -20.77 16 8 O -0.96 -15.48 16.87 -57.18 -0.96 -16.45 16 9 C -0.61 -10.07 4.96 -39.58 -0.20 -10.27 16 10 C -0.01 -0.13 9.52 -39.59 -0.38 -0.50 16 11 C -0.11 -1.09 10.05 -39.58 -0.40 -1.49 16 12 C -0.06 -0.75 8.62 -39.59 -0.34 -1.09 16 13 C 0.33 6.27 4.82 -39.58 -0.19 6.08 16 14 F -0.17 -4.46 16.66 2.25 0.04 -4.43 16 15 F -0.21 -4.75 15.31 2.25 0.03 -4.72 16 16 F -0.05 -1.39 15.13 2.25 0.03 -1.35 16 17 F -0.19 -4.59 15.32 2.25 0.03 -4.55 16 18 F -0.18 -4.37 15.31 2.25 0.03 -4.34 16 19 C 0.09 1.85 4.82 -39.58 -0.19 1.66 16 20 C 0.08 1.57 3.28 -68.11 -0.22 1.35 16 21 C 0.49 12.91 5.81 36.01 0.21 13.12 16 22 O -0.69 -17.97 10.88 -20.23 -0.22 -18.19 16 23 O -0.66 -20.15 15.73 -20.23 -0.32 -20.47 16 24 H 0.06 1.36 6.86 -51.93 -0.36 1.00 16 25 H 0.04 0.59 8.14 -51.93 -0.42 0.16 16 26 H 0.07 1.49 7.16 -51.93 -0.37 1.12 16 27 H 0.07 1.07 8.14 -51.93 -0.42 0.64 16 28 H 0.08 0.78 8.14 -51.93 -0.42 0.36 16 29 H 0.08 1.16 8.02 -51.93 -0.42 0.75 16 30 H 0.07 0.77 8.14 -51.93 -0.42 0.35 16 31 H 0.07 0.74 8.14 -51.93 -0.42 0.32 16 32 H 0.17 1.32 7.62 -52.49 -0.40 0.92 16 33 H 0.17 0.79 8.06 -52.49 -0.42 0.37 16 34 H 0.18 2.04 7.40 -52.48 -0.39 1.65 16 35 H 0.19 4.30 6.24 -52.49 -0.33 3.98 16 36 H 0.08 1.65 8.14 -51.93 -0.42 1.22 16 LS Contribution 323.53 15.07 4.88 4.88 Total: -1.00 -37.54 323.53 -5.45 -42.99 By element: Atomic # 1 Polarization: 18.07 SS G_CDS: -5.22 Total: 12.85 kcal Atomic # 6 Polarization: 6.79 SS G_CDS: -1.90 Total: 4.89 kcal Atomic # 7 Polarization: -16.98 SS G_CDS: -0.33 Total: -17.31 kcal Atomic # 8 Polarization: -73.41 SS G_CDS: -2.47 Total: -75.88 kcal Atomic # 9 Polarization: -19.56 SS G_CDS: 0.18 Total: -19.39 kcal Atomic # 16 Polarization: 47.54 SS G_CDS: -0.58 Total: 46.96 kcal Total LS contribution 4.88 Total: 4.88 kcal Total: -37.54 -5.45 -42.99 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. REAL300008142071.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 260.120 kcal (2) G-P(sol) polarization free energy of solvation -37.543 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 222.578 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.451 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.993 kcal (6) G-S(sol) free energy of system = (1) + (5) 217.127 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.26 seconds