Wall clock time and date at job start Mon Jan 13 2020 21:32:08 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 1.21920 * 1 3 3 O 1.21916 * 120.00634 * 2 1 4 4 C 1.50700 * 119.99474 * 179.72648 * 2 1 3 5 5 N 1.46503 * 115.54808 * 211.25143 * 4 2 1 6 6 S 1.65600 * 119.99914 * 65.94356 * 5 4 2 7 7 O 1.42092 * 106.40180 * 177.44556 * 6 5 4 8 8 O 1.42100 * 106.40268 * 310.36766 * 6 5 4 9 9 C 1.76204 * 107.21711 * 63.90628 * 6 5 4 10 10 C 1.38216 * 119.99604 * 270.27069 * 9 6 5 11 11 C 1.38261 * 119.99516 * 179.97438 * 10 9 6 12 12 C 1.38217 * 120.00243 * 359.97438 * 11 10 9 13 13 C 1.38257 * 119.99865 * 359.97327 * 12 11 10 14 Xx 1.81004 * 119.99879 * 179.97438 * 13 12 11 15 14 F 9.41900 * 109.66949 * 146.41777 * 2 1 3 16 15 F 1.61000 * 89.99910 * 314.99911 * 14 13 12 17 16 F 1.61004 * 89.99660 * 135.00128 * 14 13 12 18 17 F 1.61000 * 89.99556 * 45.00185 * 14 13 12 19 18 F 1.60998 * 89.99834 * 225.00133 * 14 13 12 20 19 C 1.38217 * 120.00021 * 359.81964 * 13 12 11 21 20 C 1.53008 * 117.50114 * 356.96177 * 4 2 1 22 21 C 1.53002 * 59.99933 * 107.48872 * 21 4 2 23 22 H 0.97003 * 119.99708 * 245.93718 * 5 4 2 24 23 H 1.07996 * 120.00455 * 359.97438 * 10 9 6 25 24 H 1.08001 * 119.99588 * 179.97438 * 11 10 9 26 25 H 1.07996 * 119.99783 * 179.97438 * 12 11 10 27 26 H 1.07994 * 120.00153 * 180.02562 * 20 13 12 28 27 H 1.08996 * 117.49436 * 214.97996 * 21 4 2 29 28 H 1.09002 * 117.49473 * 359.97438 * 21 4 2 30 29 H 1.09000 * 117.50089 * 252.51269 * 22 21 4 31 30 H 1.08997 * 117.49573 * 107.48872 * 22 21 4 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 1.9726 -1.3052 0.0062 5 7 3.2671 -1.2842 0.6919 6 16 3.3333 -1.0414 2.3286 7 8 4.7034 -1.1353 2.6931 8 8 2.5342 0.1024 2.5973 9 6 2.5209 -2.4062 3.0916 10 6 1.1623 -2.3509 3.3398 11 6 0.5247 -3.4221 3.9379 12 6 1.2458 -4.5483 4.2872 13 6 2.6046 -4.6040 4.0379 14 9 4.3896 -7.3890 4.9060 15 9 2.8065 -6.1105 5.9242 16 9 4.2915 -6.0466 3.0677 17 9 2.3935 -7.0116 3.8743 18 9 4.7044 -5.1455 5.1175 19 6 3.2412 -3.5349 3.4360 20 6 1.1520 -2.5942 0.0843 21 6 1.8399 -2.2034 -1.2253 22 1 4.0854 -1.4126 0.1871 23 1 0.5988 -1.4711 3.0665 24 1 -0.5368 -3.3787 4.1323 25 1 0.7478 -5.3848 4.7548 26 1 4.3025 -3.5786 3.2409 27 1 1.5753 -3.4269 0.6461 28 1 0.0673 -2.4982 0.1316 29 1 1.2077 -1.8502 -2.0400 30 1 2.7156 -2.7790 -1.5250 RHF calculation, no. of doubly occupied orbitals= 60 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 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 REAL300007652713.mol2 31 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 21:32:08 Heat of formation + Delta-G solvation = 241.974208 kcal Electronic energy + Delta-G solvation = -30215.346734 eV Core-core repulsion = 24728.479819 eV Total energy + Delta-G solvation = -5486.866915 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 334.036 amu Computer time = 8.24 seconds Orbital eigenvalues (eV) -43.40203 -43.35911 -42.73756 -42.48499 -42.46119 -40.27680 -38.44674 -37.06731 -35.71584 -35.53813 -32.67610 -32.43400 -31.72969 -31.43832 -24.21918 -23.32591 -22.82119 -22.16316 -19.59793 -18.66564 -17.77860 -17.34523 -16.57520 -16.52857 -15.72799 -15.15401 -14.95504 -14.49196 -14.41387 -14.20048 -14.03506 -13.80152 -13.39646 -13.29135 -13.21173 -13.09562 -13.01382 -12.95889 -12.88471 -12.69673 -12.40827 -12.33881 -12.22744 -12.09124 -12.04625 -11.92790 -11.71006 -11.37164 -11.27060 -11.14925 -11.00371 -10.83579 -10.42684 -10.14875 -10.04348 -9.91504 -9.31718 -7.79276 -7.65090 -7.23528 -4.04461 -3.71166 -2.38706 -0.32362 0.03542 0.37964 2.30476 3.04620 3.40003 3.59245 3.79132 3.97157 4.04000 4.11197 4.19366 4.72112 4.78418 4.96206 5.13596 5.17876 5.21061 5.26588 5.36812 5.56108 5.89637 5.96036 6.02460 6.24476 6.56268 6.70384 7.27028 10.35931 10.76380 Molecular weight = 334.04amu Principal moments of inertia in cm(-1) A = 0.018978 B = 0.004758 C = 0.004576 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1475.004152 B = 5883.380088 C = 6117.631986 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.683 6.683 2 C 0.523 3.477 3 O -0.659 6.659 4 C 0.033 3.967 5 N -1.055 6.055 6 S 2.691 3.309 7 O -0.954 6.954 8 O -0.897 6.897 9 C -0.629 4.629 10 C 0.007 3.993 11 C -0.083 4.083 12 C -0.064 4.064 13 C 0.340 3.660 14 F -0.013 7.013 15 F -0.187 7.187 16 F -0.120 7.120 17 F -0.232 7.232 18 F -0.225 7.225 19 C -0.015 4.015 20 C -0.183 4.183 21 C -0.150 4.150 22 H 0.415 0.585 23 H 0.187 0.813 24 H 0.185 0.815 25 H 0.184 0.816 26 H 0.188 0.812 27 H 0.083 0.917 28 H 0.116 0.884 29 H 0.103 0.897 30 H 0.093 0.907 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.063 -10.858 5.924 12.369 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 -0.598 6.598 2 C 0.354 3.646 3 O -0.571 6.571 4 C -0.059 4.059 5 N -0.816 5.816 6 S 2.771 3.229 7 O -0.944 6.944 8 O -0.887 6.887 9 C -0.707 4.707 10 C -0.011 4.011 11 C -0.101 4.101 12 C -0.082 4.082 13 C 0.332 3.668 14 F -0.013 7.013 15 F -0.186 7.186 16 F -0.119 7.119 17 F -0.228 7.228 18 F -0.222 7.222 19 C -0.034 4.034 20 C -0.222 4.222 21 C -0.189 4.189 22 H 0.251 0.749 23 H 0.204 0.796 24 H 0.202 0.798 25 H 0.201 0.799 26 H 0.205 0.795 27 H 0.101 0.899 28 H 0.134 0.866 29 H 0.122 0.878 30 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges -0.087 -9.772 6.505 11.739 hybrid contribution 1.033 -2.451 0.085 2.661 sum 0.946 -12.223 6.589 13.918 Atomic orbital electron populations 1.90667 1.16697 1.89102 1.63317 1.17371 0.85702 0.84265 0.77229 1.90685 1.73801 1.32346 1.60280 1.23640 0.84526 0.97627 1.00136 1.54552 1.13453 1.89496 1.24135 1.02720 0.73598 0.73615 0.72922 1.93607 1.31806 1.86557 1.82462 1.93751 1.70272 1.41182 1.83478 1.32463 1.06425 1.15002 1.16843 1.21848 0.92132 0.99687 0.87448 1.21721 1.01471 0.88555 0.98321 1.22106 0.88412 1.00436 0.97201 1.26824 0.78969 0.58227 1.02802 1.99966 1.57138 1.52331 1.91851 1.99916 1.65965 1.62355 1.90327 1.99955 1.55997 1.68624 1.87316 1.99926 1.50153 1.80746 1.92018 1.99925 1.91178 1.81019 1.50080 1.21423 1.04631 0.85302 0.92029 1.23359 1.01056 0.96755 1.01035 1.22953 1.02516 1.01519 0.91912 0.74916 0.79563 0.79757 0.79881 0.79514 0.89897 0.86606 0.87850 0.88847 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 241. 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 -0.68 -21.03 17.16 -20.23 -0.35 -21.38 16 2 C 0.52 14.90 6.61 36.01 0.24 15.14 16 3 O -0.66 -21.38 17.28 -23.59 -0.41 -21.79 16 4 C 0.03 0.66 2.62 -132.96 -0.35 0.32 16 5 N -1.06 -18.38 5.79 -0.40 0.00 -18.38 16 6 S 2.69 45.64 5.73 -107.50 -0.62 45.03 16 7 O -0.95 -16.66 17.28 -57.17 -0.99 -17.65 16 8 O -0.90 -19.29 15.46 -61.66 -0.95 -20.25 16 9 C -0.63 -8.05 5.16 -39.58 -0.20 -8.26 16 10 C 0.01 0.08 8.82 -39.58 -0.35 -0.27 16 11 C -0.08 -0.59 10.05 -39.58 -0.40 -0.99 16 12 C -0.06 -0.56 8.62 -39.58 -0.34 -0.90 16 13 C 0.34 4.17 4.82 -39.58 -0.19 3.98 16 14 F -0.01 -0.23 16.66 2.25 0.04 -0.19 16 15 F -0.19 -3.06 15.31 2.25 0.03 -3.02 16 16 F -0.12 -1.96 15.31 2.25 0.03 -1.93 16 17 F -0.23 -3.77 15.32 2.25 0.03 -3.73 16 18 F -0.22 -3.96 15.31 2.25 0.03 -3.93 16 19 C -0.02 -0.19 8.10 -39.58 -0.32 -0.51 16 20 C -0.18 -2.95 8.85 -26.73 -0.24 -3.19 16 21 C -0.15 -2.51 10.16 -26.73 -0.27 -2.78 16 22 H 0.42 6.01 8.96 -34.47 -0.31 5.70 16 23 H 0.19 2.17 7.62 -52.49 -0.40 1.77 16 24 H 0.19 0.59 8.06 -52.49 -0.42 0.16 16 25 H 0.18 1.26 7.40 -52.49 -0.39 0.87 16 26 H 0.19 2.25 6.96 -52.49 -0.37 1.89 16 27 H 0.08 1.07 7.79 -51.93 -0.40 0.66 16 28 H 0.12 1.96 7.67 -51.93 -0.40 1.56 16 29 H 0.10 1.80 8.14 -51.93 -0.42 1.37 16 30 H 0.09 1.26 8.14 -51.93 -0.42 0.84 16 LS Contribution 301.17 15.07 4.54 4.54 Total: -1.00 -40.76 301.17 -4.56 -45.31 By element: Atomic # 1 Polarization: 18.36 SS G_CDS: -3.53 Total: 14.83 kcal Atomic # 6 Polarization: 4.97 SS G_CDS: -2.42 Total: 2.54 kcal Atomic # 7 Polarization: -18.38 SS G_CDS: 0.00 Total: -18.38 kcal Atomic # 8 Polarization: -78.37 SS G_CDS: -2.70 Total: -81.06 kcal Atomic # 9 Polarization: -12.98 SS G_CDS: 0.18 Total: -12.81 kcal Atomic # 16 Polarization: 45.64 SS G_CDS: -0.62 Total: 45.03 kcal Total LS contribution 4.54 Total: 4.54 kcal Total: -40.76 -4.56 -45.31 kcal The number of atoms in the molecule is 30 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. REAL300007652713.mol2 31 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 287.289 kcal (2) G-P(sol) polarization free energy of solvation -40.757 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 246.532 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.558 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.315 kcal (6) G-S(sol) free energy of system = (1) + (5) 241.974 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.24 seconds