Wall clock time and date at job start Wed Jan 15 2020 12:08:26 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 C 1.52994 * 109.47363 * 180.02562 * 5 4 2 7 7 C 1.53003 * 109.46837 * 180.02562 * 6 5 4 8 8 N 1.46507 * 109.46969 * 180.02562 * 7 6 5 9 9 S 1.65593 * 120.00110 * 164.99861 * 8 7 6 10 10 O 1.42098 * 106.40205 * 178.53775 * 9 8 7 11 11 O 1.42097 * 106.40296 * 311.46103 * 9 8 7 12 12 C 1.76200 * 107.21951 * 64.99819 * 9 8 7 13 13 C 1.38241 * 119.99984 * 270.27574 * 12 9 8 14 14 C 1.38235 * 120.00100 * 179.97438 * 13 12 9 15 15 C 1.38244 * 119.99665 * 359.97438 * 14 13 12 16 Xx 1.80995 * 119.99576 * 179.97438 * 15 14 13 17 16 F 9.79247 * 101.47838 * 213.74618 * 6 1 2 18 17 F 1.60996 * 90.00251 * 135.00145 * 16 15 14 19 18 F 1.60998 * 90.00299 * 314.99877 * 16 15 14 20 19 F 1.61001 * 89.99844 * 225.00085 * 16 15 14 21 20 F 1.60994 * 90.00451 * 44.99764 * 16 15 14 22 21 C 1.38228 * 120.00171 * 359.95992 * 15 14 13 23 22 C 1.38238 * 120.00229 * 359.85123 * 22 15 14 24 23 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 25 24 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 26 25 H 1.09004 * 109.46841 * 300.00796 * 5 4 2 27 26 H 1.09008 * 109.46635 * 60.00100 * 5 4 2 28 27 H 1.08998 * 109.46965 * 299.99911 * 6 5 4 29 28 H 1.08994 * 109.47339 * 60.00450 * 6 5 4 30 29 H 1.08998 * 109.46943 * 299.99523 * 7 6 5 31 30 H 1.08994 * 109.47547 * 60.00230 * 7 6 5 32 31 H 0.96997 * 119.99871 * 344.99477 * 8 7 6 33 32 H 1.07992 * 119.99656 * 359.97383 * 13 12 9 34 33 H 1.07996 * 120.00366 * 179.97438 * 14 13 12 35 34 H 1.07997 * 119.99983 * 180.02562 * 22 15 14 36 35 H 1.08000 * 120.00046 * 179.97438 * 23 22 15 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 0.9787 -2.4680 0.0123 6 6 1.7437 -3.7929 0.0191 7 6 0.7495 -4.9559 0.0246 8 7 1.4821 -6.2246 0.0318 9 16 0.6963 -7.6323 0.4099 10 8 1.6583 -8.6719 0.2960 11 8 -0.0343 -7.3765 1.6016 12 6 -0.4978 -7.9188 -0.8537 13 6 -1.7752 -7.4058 -0.7268 14 6 -2.7118 -7.6301 -1.7184 15 6 -2.3709 -8.3669 -2.8373 16 9 -4.6925 -8.9234 -5.2861 17 9 -2.4984 -8.3015 -5.2555 18 9 -4.6966 -9.0209 -3.0152 19 9 -3.1574 -10.2085 -4.2004 20 9 -4.0376 -7.1139 -4.0702 21 6 -1.0932 -8.8787 -2.9649 22 6 -0.1554 -8.6511 -1.9751 23 1 2.5995 -1.3670 -0.8835 24 1 2.5994 -1.3585 0.8964 25 1 0.3523 -2.4058 0.9022 26 1 0.3517 -2.4146 -0.8779 27 1 2.3703 -3.8552 -0.8706 28 1 2.3704 -3.8460 0.9094 29 1 0.1226 -4.8937 0.9141 30 1 0.1232 -4.9027 -0.8658 31 1 2.4274 -6.2400 -0.1850 32 1 -2.0413 -6.8299 0.1471 33 1 -3.7099 -7.2297 -1.6190 34 1 -0.8267 -9.4539 -3.8392 35 1 0.8428 -9.0513 -2.0746 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300010816017.mol2 36 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 12:08:26 Heat of formation + Delta-G solvation = 186.853574 kcal Electronic energy + Delta-G solvation = -30719.303635 eV Core-core repulsion = 25047.197412 eV Total energy + Delta-G solvation = -5672.106223 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 26.95 seconds Orbital eigenvalues (eV) -43.40454 -43.24898 -43.17290 -43.05225 -42.84205 -40.78844 -37.99991 -37.37921 -36.56730 -36.45005 -33.18387 -32.79341 -32.48236 -32.09306 -28.32797 -24.43836 -24.12452 -23.64011 -21.19463 -20.26650 -19.05965 -18.01190 -17.59487 -17.19164 -16.38001 -16.27267 -16.02782 -15.50667 -15.20156 -15.02507 -14.92958 -14.14624 -14.09787 -13.95639 -13.78663 -13.60706 -13.54590 -13.35049 -13.24889 -13.18179 -13.01520 -13.00214 -12.93049 -12.91157 -12.83052 -12.78920 -12.65248 -12.58430 -12.50549 -12.07556 -11.96600 -11.53473 -11.18267 -11.11709 -11.02129 -10.77506 -10.67920 -10.45447 -10.34046 -10.01397 -9.93995 -7.61717 -7.50799 -7.03012 -4.31712 -3.80444 -2.93346 -0.97686 -0.37840 -0.36208 1.72440 2.31672 2.89729 2.97642 3.08830 3.22402 3.63512 3.96979 4.13497 4.16834 4.43522 4.47841 4.57638 4.72686 4.91222 4.99866 5.05375 5.30383 5.46638 5.72355 5.79658 6.00249 6.36217 6.38356 6.41412 6.55711 6.98748 7.07625 7.09027 10.58670 10.95552 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.010361 B = 0.002993 C = 0.002494 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2701.785889 B = 9353.884659 C =11225.507213 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.699 6.699 2 C 0.487 3.513 3 O -0.707 6.707 4 C -0.184 4.184 5 C -0.094 4.094 6 C -0.127 4.127 7 C 0.107 3.893 8 N -1.107 6.107 9 S 2.699 3.301 10 O -0.944 6.944 11 O -0.934 6.934 12 C -0.676 4.676 13 C 0.038 3.962 14 C -0.126 4.126 15 C 0.412 3.588 16 F -0.121 7.121 17 F -0.165 7.165 18 F -0.166 7.166 19 F -0.176 7.176 20 F -0.154 7.154 21 C -0.128 4.128 22 C 0.038 3.962 23 H 0.056 0.944 24 H 0.057 0.943 25 H 0.065 0.935 26 H 0.063 0.937 27 H 0.067 0.933 28 H 0.069 0.931 29 H 0.087 0.913 30 H 0.069 0.931 31 H 0.424 0.576 32 H 0.196 0.804 33 H 0.191 0.809 34 H 0.191 0.809 35 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.371 -27.241 -1.682 27.295 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 -0.616 6.616 2 C 0.324 3.676 3 O -0.624 6.624 4 C -0.224 4.224 5 C -0.132 4.132 6 C -0.166 4.166 7 C -0.019 4.019 8 N -0.870 5.870 9 S 2.782 3.218 10 O -0.934 6.934 11 O -0.923 6.923 12 C -0.757 4.757 13 C 0.020 3.980 14 C -0.144 4.144 15 C 0.405 3.595 16 F -0.120 7.120 17 F -0.163 7.163 18 F -0.164 7.164 19 F -0.174 7.174 20 F -0.153 7.153 21 C -0.146 4.146 22 C 0.020 3.980 23 H 0.075 0.925 24 H 0.076 0.924 25 H 0.083 0.917 26 H 0.082 0.918 27 H 0.085 0.915 28 H 0.088 0.912 29 H 0.105 0.895 30 H 0.087 0.913 31 H 0.260 0.740 32 H 0.213 0.787 33 H 0.208 0.792 34 H 0.208 0.792 35 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges -0.655 -27.428 -0.945 27.452 hybrid contribution -0.815 -0.440 -1.970 2.177 sum -1.471 -27.868 -2.914 28.059 Atomic orbital electron populations 1.90598 1.18053 1.90697 1.62244 1.18322 0.86441 0.86535 0.76352 1.90623 1.74196 1.34876 1.62719 1.22578 0.99422 0.99760 1.00624 1.21196 0.98014 0.91087 1.02939 1.21908 0.97968 0.94036 1.02686 1.21647 0.95515 0.82101 1.02588 1.55492 1.21813 1.21713 1.87984 1.02237 0.73196 0.72821 0.73526 1.93645 1.58783 1.54580 1.86362 1.93666 1.73477 1.84732 1.40467 1.32090 1.14675 1.10066 1.18831 1.21344 0.87882 0.93277 0.95524 1.21972 1.05203 0.98972 0.88258 1.27174 0.68067 0.98841 0.65413 1.99997 1.83161 1.74139 1.54751 1.99924 1.50498 1.94588 1.71290 1.99920 1.75874 1.93239 1.47408 1.99923 1.68219 1.57525 1.91695 1.99922 1.87790 1.52156 1.75407 1.21961 0.86788 1.02540 1.03359 1.21244 0.98621 0.91362 0.86791 0.92530 0.92449 0.91668 0.91825 0.91478 0.91216 0.89485 0.91271 0.73961 0.78743 0.79223 0.79226 0.79024 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 614. 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 -24.14 16.88 -20.23 -0.34 -24.49 16 2 C 0.49 15.72 8.05 36.00 0.29 16.01 16 3 O -0.71 -25.56 18.00 -20.23 -0.36 -25.93 16 4 C -0.18 -4.28 5.78 -27.88 -0.16 -4.44 16 5 C -0.09 -1.69 4.50 -26.73 -0.12 -1.81 16 6 C -0.13 -1.45 5.36 -26.73 -0.14 -1.59 16 7 C 0.11 0.84 6.22 -4.04 -0.03 0.81 16 8 N -1.11 -5.95 6.00 -10.61 -0.06 -6.02 16 9 S 2.70 14.96 5.74 -107.50 -0.62 14.34 16 10 O -0.94 -7.01 17.28 -57.17 -0.99 -8.00 16 11 O -0.93 -7.99 16.76 -57.17 -0.96 -8.95 16 12 C -0.68 -2.50 5.95 -39.58 -0.24 -2.74 16 13 C 0.04 0.13 9.52 -39.58 -0.38 -0.25 16 14 C -0.13 -0.62 8.62 -39.58 -0.34 -0.97 16 15 C 0.41 2.99 4.82 -39.58 -0.19 2.80 16 16 F -0.12 -2.07 16.66 2.25 0.04 -2.03 16 17 F -0.17 -2.24 15.32 2.25 0.03 -2.21 16 18 F -0.17 -2.24 15.30 2.25 0.03 -2.21 16 19 F -0.18 -2.34 15.31 2.25 0.03 -2.30 16 20 F -0.15 -2.16 15.31 2.25 0.03 -2.13 16 21 C -0.13 -0.55 8.62 -39.59 -0.34 -0.90 16 22 C 0.04 0.10 9.52 -39.58 -0.38 -0.28 16 23 H 0.06 1.22 8.14 -51.93 -0.42 0.80 16 24 H 0.06 1.25 8.14 -51.93 -0.42 0.82 16 25 H 0.06 1.23 8.10 -51.93 -0.42 0.81 16 26 H 0.06 1.18 8.10 -51.92 -0.42 0.76 16 27 H 0.07 0.69 8.14 -51.93 -0.42 0.27 16 28 H 0.07 0.77 8.14 -51.93 -0.42 0.34 16 29 H 0.09 0.68 7.75 -51.93 -0.40 0.27 16 30 H 0.07 0.43 8.14 -51.93 -0.42 0.01 16 31 H 0.42 1.62 8.65 -34.46 -0.30 1.32 16 32 H 0.20 0.26 7.62 -52.49 -0.40 -0.14 16 33 H 0.19 0.78 7.40 -52.49 -0.39 0.39 16 34 H 0.19 0.59 7.40 -52.49 -0.39 0.20 16 35 H 0.19 -0.04 7.62 -52.49 -0.40 -0.44 16 LS Contribution 338.87 15.07 5.11 5.11 Total: -1.00 -47.42 338.87 -5.30 -52.72 By element: Atomic # 1 Polarization: 10.66 SS G_CDS: -5.23 Total: 5.42 kcal Atomic # 6 Polarization: 8.68 SS G_CDS: -2.02 Total: 6.66 kcal Atomic # 7 Polarization: -5.95 SS G_CDS: -0.06 Total: -6.02 kcal Atomic # 8 Polarization: -64.71 SS G_CDS: -2.65 Total: -67.36 kcal Atomic # 9 Polarization: -11.05 SS G_CDS: 0.18 Total: -10.88 kcal Atomic # 16 Polarization: 14.96 SS G_CDS: -0.62 Total: 14.34 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -47.42 -5.30 -52.72 kcal The number of atoms in the molecule is 35 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. REAL300010816017.mol2 36 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 239.578 kcal (2) G-P(sol) polarization free energy of solvation -47.420 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 192.158 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.305 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.725 kcal (6) G-S(sol) free energy of system = (1) + (5) 186.854 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.95 seconds