Wall clock time and date at job start Mon Jan 13 2020 21:00:18 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 1.53001 * 1 3 3 C 1.52996 * 109.47448 * 2 1 4 4 C 1.52996 * 109.47151 * 176.83042 * 3 2 1 5 5 C 1.53004 * 109.46556 * 296.82605 * 3 2 1 6 6 C 1.50697 * 109.47357 * 299.99953 * 5 3 2 7 7 O 1.21925 * 120.00150 * 0.02562 * 6 5 3 8 8 O 1.21920 * 120.00027 * 180.02562 * 6 5 3 9 9 N 1.46494 * 109.47465 * 56.82482 * 3 2 1 10 10 S 1.65599 * 119.99809 * 67.14102 * 9 3 2 11 11 O 1.42100 * 106.40156 * 182.36379 * 10 9 3 12 12 O 1.42098 * 106.40162 * 315.28371 * 10 9 3 13 13 C 1.76198 * 107.21890 * 68.82427 * 10 9 3 14 14 C 1.38208 * 120.00078 * 256.83331 * 13 10 9 15 15 C 1.38255 * 119.99920 * 180.02562 * 14 13 10 16 16 C 1.38213 * 120.00486 * 359.96704 * 15 14 13 17 17 C 1.38264 * 119.99616 * 359.97438 * 16 15 14 18 Xx 1.80996 * 120.00027 * 179.97438 * 17 16 15 19 18 F 9.29170 * 119.73813 * 27.57743 * 2 1 3 20 19 F 1.61001 * 89.99877 * 314.99696 * 18 17 16 21 20 F 1.60993 * 90.00132 * 134.99481 * 18 17 16 22 21 F 1.61002 * 89.99970 * 44.99626 * 18 17 16 23 22 F 1.60996 * 90.00038 * 224.99909 * 18 17 16 24 23 C 1.38215 * 119.99731 * 359.80506 * 17 16 15 25 24 H 1.09002 * 109.47294 * 300.00908 * 1 2 3 26 25 H 1.09004 * 109.46455 * 60.00448 * 1 2 3 27 26 H 1.09004 * 109.47429 * 180.02562 * 1 2 3 28 27 H 1.09006 * 109.46949 * 120.00132 * 2 1 3 29 28 H 1.09002 * 109.47294 * 239.99091 * 2 1 3 30 29 H 1.09002 * 109.47524 * 79.44723 * 4 3 2 31 30 H 1.09007 * 109.46866 * 199.44454 * 4 3 2 32 31 H 1.09002 * 109.47276 * 319.44619 * 4 3 2 33 32 H 1.08996 * 109.46941 * 60.00494 * 5 3 2 34 33 H 1.09004 * 109.46695 * 180.02562 * 5 3 2 35 34 H 0.96996 * 120.00486 * 247.14473 * 9 3 2 36 35 H 1.08000 * 120.00185 * 359.96769 * 14 13 10 37 36 H 1.08010 * 119.99793 * 179.97438 * 15 14 13 38 37 H 1.07997 * 120.00431 * 179.97438 * 16 15 14 39 38 H 1.08001 * 119.99353 * 180.02562 * 24 17 16 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 1.5300 0.0000 0.0000 3 6 2.0401 1.4424 0.0000 4 6 3.5680 1.4431 0.0798 5 6 1.5963 2.1402 -1.2873 6 6 2.1618 1.4074 -2.4765 7 8 2.8551 0.4184 -2.3100 8 8 1.9260 1.8035 -3.6052 9 7 1.4904 2.1548 1.1560 10 16 1.9516 1.7274 2.6880 11 8 1.2118 2.5548 3.5753 12 8 1.9150 0.3077 2.7366 13 6 3.6424 2.1881 2.8713 14 6 4.6318 1.2253 2.8074 15 6 5.9585 1.5867 2.9517 16 6 6.2954 2.9110 3.1593 17 6 5.3056 3.8744 3.2220 18 9 6.1390 7.1514 3.7351 19 9 6.7670 5.1661 4.6587 20 9 4.7264 6.0510 2.3304 21 9 6.9286 5.4785 2.4091 22 9 4.5647 5.7386 4.5799 23 6 3.9797 3.5137 3.0731 24 1 -0.3634 0.5140 0.8899 25 1 -0.3632 0.5138 -0.8901 26 1 -0.3634 -1.0277 0.0005 27 1 1.8933 -0.5139 0.8900 28 1 1.8934 -0.5140 -0.8899 29 1 3.9834 1.2364 -0.9066 30 1 3.9135 2.4185 0.4224 31 1 3.8956 0.6749 0.7802 32 1 0.5078 2.1397 -1.3441 33 1 1.9601 3.1677 -1.2876 34 1 0.8562 2.8769 1.0242 35 1 4.3687 0.1904 2.6456 36 1 6.7317 0.8342 2.9022 37 1 7.3316 3.1933 3.2725 38 1 3.2067 4.2663 3.1217 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300007630133.mol2 39 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 21:00:18 Heat of formation + Delta-G solvation = 208.217194 kcal Electronic energy + Delta-G solvation = -35630.460507 eV Core-core repulsion = 29803.743061 eV Total energy + Delta-G solvation = -5826.717446 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 26.97 seconds Orbital eigenvalues (eV) -43.17273 -43.02478 -42.93775 -42.82545 -42.57808 -40.59197 -38.86031 -37.51436 -36.25489 -36.11615 -32.74343 -32.51968 -32.10453 -31.26830 -29.55881 -27.24087 -24.45871 -23.57340 -23.06677 -20.69450 -19.44941 -18.51745 -18.04597 -17.22079 -16.97955 -16.85403 -15.65963 -15.28126 -14.97449 -14.85323 -14.58704 -14.28979 -13.99015 -13.88503 -13.84854 -13.55696 -13.35999 -13.32590 -13.19726 -13.11074 -12.98083 -12.95305 -12.93517 -12.70076 -12.66325 -12.58435 -12.51384 -12.35715 -12.34374 -12.26991 -12.09953 -11.82125 -11.68215 -11.27292 -11.23839 -10.94760 -10.79543 -10.69987 -10.61449 -10.43706 -10.18228 -10.11637 -9.69117 -9.29585 -7.69833 -7.58257 -7.20612 -4.08086 -3.57716 -2.64232 -0.55634 -0.20132 0.03283 2.06382 2.69823 3.17626 3.34774 3.38543 3.80492 3.84645 3.91980 4.35656 4.51572 4.71461 4.93662 4.96319 5.02776 5.17952 5.27167 5.36742 5.54192 5.66546 5.89779 5.98253 6.09112 6.19357 6.29374 6.49533 6.65714 6.71884 6.77768 6.82426 7.02679 7.10148 7.34014 10.39527 10.75373 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012770 B = 0.004088 C = 0.003702 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2192.055929 B = 6847.007006 C = 7562.590553 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.143 4.143 2 C -0.159 4.159 3 C 0.200 3.800 4 C -0.190 4.190 5 C -0.185 4.185 6 C 0.501 3.499 7 O -0.682 6.682 8 O -0.696 6.696 9 N -1.096 6.096 10 S 2.691 3.309 11 O -0.951 6.951 12 O -0.926 6.926 13 C -0.625 4.625 14 C 0.000 4.000 15 C -0.079 4.079 16 C -0.059 4.059 17 C 0.344 3.656 18 F -0.131 7.131 19 F -0.179 7.179 20 F -0.154 7.154 21 F -0.167 7.167 22 F -0.161 7.161 23 C -0.013 4.013 24 H 0.038 0.962 25 H 0.053 0.947 26 H 0.048 0.952 27 H 0.080 0.920 28 H 0.120 0.880 29 H 0.122 0.878 30 H 0.043 0.957 31 H 0.050 0.950 32 H 0.070 0.930 33 H 0.064 0.936 34 H 0.419 0.581 35 H 0.188 0.812 36 H 0.188 0.812 37 H 0.187 0.813 38 H 0.187 0.813 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.853 -2.602 15.611 16.554 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 -0.201 4.201 2 C -0.197 4.197 3 C 0.114 3.886 4 C -0.247 4.247 5 C -0.227 4.227 6 C 0.336 3.664 7 O -0.599 6.599 8 O -0.611 6.611 9 N -0.859 5.859 10 S 2.773 3.227 11 O -0.940 6.940 12 O -0.916 6.916 13 C -0.704 4.704 14 C -0.018 4.018 15 C -0.097 4.097 16 C -0.077 4.077 17 C 0.336 3.664 18 F -0.131 7.131 19 F -0.177 7.177 20 F -0.152 7.152 21 F -0.164 7.164 22 F -0.159 7.159 23 C -0.031 4.031 24 H 0.057 0.943 25 H 0.072 0.928 26 H 0.067 0.933 27 H 0.098 0.902 28 H 0.137 0.863 29 H 0.141 0.859 30 H 0.062 0.938 31 H 0.068 0.932 32 H 0.089 0.911 33 H 0.083 0.917 34 H 0.255 0.745 35 H 0.205 0.795 36 H 0.205 0.795 37 H 0.204 0.796 38 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges 4.684 -3.337 15.957 16.962 hybrid contribution 0.603 2.546 0.288 2.633 sum 5.287 -0.791 16.246 17.103 Atomic orbital electron populations 1.21702 0.96918 1.00798 1.00645 1.22586 0.95697 0.95131 1.06317 1.20109 0.92500 0.92246 0.83743 1.22973 0.95130 0.99077 1.07555 1.22996 1.02050 1.00847 0.96765 1.17962 0.79659 0.82980 0.85842 1.90491 1.47863 1.32710 1.88798 1.90675 1.69304 1.74347 1.26787 1.55820 1.57312 1.49985 1.22753 1.02575 0.72482 0.74666 0.73001 1.93638 1.67804 1.69546 1.63058 1.93627 1.84734 1.27062 1.86157 1.32269 1.28986 0.94690 1.14428 1.21755 0.91659 1.01700 0.86708 1.21686 0.97945 0.90784 0.99309 1.22110 1.03001 0.87749 0.94847 1.26783 0.91126 0.38943 1.09524 1.99998 1.13664 1.99891 1.99516 1.99921 1.37147 1.88407 1.92176 1.99921 1.28175 1.97523 1.89612 1.99922 1.30100 1.91817 1.94595 1.99921 1.22619 1.97788 1.95567 1.21218 0.94322 0.94994 0.92571 0.94280 0.92775 0.93262 0.90176 0.86253 0.85933 0.93781 0.93159 0.91104 0.91748 0.74530 0.79471 0.79520 0.79560 0.79638 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 541. 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 -0.14 -2.34 9.44 37.16 0.35 -1.98 16 2 C -0.16 -2.81 4.33 -26.73 -0.12 -2.92 16 3 C 0.20 3.35 0.57 -131.82 -0.07 3.28 16 4 C -0.19 -2.93 6.61 37.16 0.25 -2.69 16 5 C -0.18 -3.87 4.69 -27.88 -0.13 -4.00 16 6 C 0.50 14.12 7.27 36.00 0.26 14.38 16 7 O -0.68 -19.63 12.42 -20.23 -0.25 -19.88 16 8 O -0.70 -22.98 18.00 -20.23 -0.36 -23.35 16 9 N -1.10 -14.18 4.62 0.53 0.00 -14.17 16 10 S 2.69 31.45 5.46 -107.50 -0.59 30.86 16 11 O -0.95 -12.93 17.69 -57.17 -1.01 -13.94 16 12 O -0.93 -11.95 13.96 -57.17 -0.80 -12.74 16 13 C -0.62 -5.84 3.78 -39.58 -0.15 -5.99 16 14 C 0.00 0.00 7.06 -39.59 -0.28 -0.28 16 15 C -0.08 -0.35 10.05 -39.58 -0.40 -0.74 16 16 C -0.06 -0.41 8.62 -39.58 -0.34 -0.75 16 17 C 0.34 3.73 4.82 -39.58 -0.19 3.54 16 18 F -0.13 -2.56 16.66 2.25 0.04 -2.53 16 19 F -0.18 -2.79 15.32 2.25 0.03 -2.76 16 20 F -0.15 -2.65 15.30 2.25 0.03 -2.62 16 21 F -0.17 -2.71 15.31 2.25 0.03 -2.68 16 22 F -0.16 -2.69 15.32 2.25 0.03 -2.65 16 23 C -0.01 -0.13 8.11 -39.58 -0.32 -0.45 16 24 H 0.04 0.56 7.52 -51.93 -0.39 0.17 16 25 H 0.05 0.94 6.51 -51.93 -0.34 0.60 16 26 H 0.05 0.74 8.14 -51.93 -0.42 0.32 16 27 H 0.08 1.27 5.55 -51.93 -0.29 0.99 16 28 H 0.12 2.56 5.44 -51.93 -0.28 2.27 16 29 H 0.12 2.43 5.38 -51.93 -0.28 2.15 16 30 H 0.04 0.57 6.99 -51.93 -0.36 0.21 16 31 H 0.05 0.60 5.11 -51.93 -0.27 0.34 16 32 H 0.07 1.41 6.51 -51.93 -0.34 1.07 16 33 H 0.06 1.28 8.14 -51.93 -0.42 0.85 16 34 H 0.42 4.66 8.62 -34.46 -0.30 4.37 16 35 H 0.19 0.92 6.85 -52.49 -0.36 0.56 16 36 H 0.19 0.03 8.06 -52.48 -0.42 -0.39 16 37 H 0.19 0.97 7.40 -52.49 -0.39 0.59 16 38 H 0.19 1.87 7.30 -52.49 -0.38 1.49 16 LS Contribution 328.90 15.07 4.96 4.96 Total: -1.00 -40.28 328.90 -4.26 -44.54 By element: Atomic # 1 Polarization: 20.82 SS G_CDS: -5.24 Total: 15.58 kcal Atomic # 6 Polarization: 2.53 SS G_CDS: -1.14 Total: 1.39 kcal Atomic # 7 Polarization: -14.18 SS G_CDS: 0.00 Total: -14.17 kcal Atomic # 8 Polarization: -67.49 SS G_CDS: -2.42 Total: -69.91 kcal Atomic # 9 Polarization: -13.41 SS G_CDS: 0.18 Total: -13.23 kcal Atomic # 16 Polarization: 31.45 SS G_CDS: -0.59 Total: 30.86 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -40.28 -4.26 -44.54 kcal The number of atoms in the molecule is 38 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. REAL300007630133.mol2 39 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 252.756 kcal (2) G-P(sol) polarization free energy of solvation -40.278 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 212.478 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.261 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.539 kcal (6) G-S(sol) free energy of system = (1) + (5) 208.217 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.97 seconds