Wall clock time and date at job start Mon Jan 13 2020 18:53:24 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 H 1.08995 * 109.87793 * 150.69916 * 4 2 1 6 6 C 1.54326 * 109.88239 * 271.71540 * 4 2 1 7 7 C 1.55159 * 102.94332 * 141.60557 * 6 4 2 8 8 C 1.54905 * 101.58339 * 324.50203 * 7 6 4 9 9 N 1.47026 * 109.88415 * 29.67899 * 4 2 1 10 10 S 1.65603 * 125.81702 * 61.53274 * 9 4 2 11 11 O 1.42101 * 106.40324 * 23.70346 * 10 9 4 12 12 O 1.42102 * 106.40149 * 156.61963 * 10 9 4 13 13 C 1.76198 * 107.21811 * 270.15731 * 10 9 4 14 14 C 1.38212 * 120.00075 * 270.27426 * 13 10 9 15 15 C 1.38254 * 119.99744 * 180.02562 * 14 13 10 16 16 C 1.38221 * 120.00080 * 359.97438 * 15 14 13 17 17 C 1.38253 * 120.00047 * 359.97438 * 16 15 14 18 Xx 1.81002 * 119.99754 * 179.97438 * 17 16 15 19 18 F 6.03433 * 53.94287 * 322.70229 * 2 1 3 20 19 F 1.60996 * 90.00058 * 315.00291 * 18 17 16 21 20 F 1.61002 * 89.99548 * 135.00053 * 18 17 16 22 21 F 1.61002 * 89.99881 * 45.00498 * 18 17 16 23 22 F 1.61002 * 89.99711 * 225.00035 * 18 17 16 24 23 C 1.38214 * 119.99932 * 359.81813 * 17 16 15 25 24 H 1.08994 * 110.72175 * 259.97549 * 6 4 2 26 25 H 1.09001 * 110.71921 * 23.24497 * 6 4 2 27 26 H 1.08998 * 110.99964 * 82.58034 * 7 6 4 28 27 H 1.08999 * 111.00368 * 206.42204 * 7 6 4 29 28 H 1.08996 * 110.37014 * 155.84919 * 8 7 6 30 29 H 1.08999 * 110.36498 * 278.16966 * 8 7 6 31 30 H 1.08000 * 119.99893 * 359.97438 * 14 13 10 32 31 H 1.07997 * 119.99877 * 179.97438 * 15 14 13 33 32 H 1.08007 * 119.99577 * 179.97438 * 16 15 14 34 33 H 1.07996 * 119.99978 * 179.97438 * 24 17 16 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 1 2.9322 -1.1813 -0.4961 6 6 2.1977 -1.7744 1.4590 7 6 2.0032 -3.3107 1.3619 8 6 0.8839 -3.4157 0.2962 9 7 1.1826 -2.3419 -0.6736 10 16 0.7032 -2.3118 -2.2584 11 8 1.6153 -1.4596 -2.9374 12 8 0.4750 -3.6631 -2.6343 13 6 -0.8641 -1.5085 -2.3140 14 6 -2.0246 -2.2480 -2.1850 15 6 -3.2543 -1.6178 -2.2291 16 6 -3.3231 -0.2481 -2.4017 17 6 -2.1622 0.4917 -2.5297 18 9 -2.3325 3.8807 -2.9561 19 9 -3.4215 2.0887 -3.8458 20 9 -1.0834 2.4816 -1.6670 21 9 -3.3565 2.3773 -1.5882 22 9 -1.1483 2.1930 -3.9246 23 6 -0.9327 -0.1378 -2.4813 24 1 3.2078 -1.5336 1.7901 25 1 1.4568 -1.3333 2.1258 26 1 2.9156 -3.7990 1.0198 27 1 1.6747 -3.7239 2.3155 28 1 0.9174 -4.3884 -0.1946 29 1 -0.0921 -3.2543 0.7539 30 1 -1.9708 -3.3183 -2.0505 31 1 -4.1611 -2.1956 -2.1287 32 1 -4.2839 0.2442 -2.4366 33 1 -0.0259 0.4400 -2.5817 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300008020256.mol2 34 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 18:53:24 Heat of formation + Delta-G solvation = 214.522768 kcal Electronic energy + Delta-G solvation = -33366.358692 eV Core-core repulsion = 27722.763774 eV Total energy + Delta-G solvation = -5643.594918 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 35.44 seconds Orbital eigenvalues (eV) -42.74642 -42.37487 -42.19992 -42.05902 -41.84003 -39.85211 -38.68617 -37.25305 -36.21610 -35.82429 -32.55231 -31.98311 -31.38921 -30.65083 -28.72080 -23.89361 -22.97783 -22.73039 -21.11558 -19.49024 -18.37169 -17.88212 -17.05488 -16.47773 -16.31166 -15.70646 -14.99248 -14.69157 -14.12182 -14.02615 -13.79198 -13.75378 -13.42764 -13.25147 -13.04171 -12.95089 -12.90085 -12.73810 -12.64618 -12.48880 -12.32676 -12.27141 -12.09899 -12.09318 -12.00507 -11.97669 -11.86100 -11.83081 -11.62649 -11.46436 -11.23806 -11.09646 -10.95520 -10.63912 -10.41944 -10.19594 -9.95200 -9.65939 -9.45738 -9.08002 -7.91756 -7.76065 -7.17048 -3.40757 -2.91810 -1.95086 0.04193 0.45119 0.55130 2.64969 3.05084 3.75912 3.86474 3.93501 4.32926 4.40197 4.54006 4.65810 4.69364 5.07592 5.13977 5.18386 5.34779 5.40061 5.45369 5.58585 5.63480 5.76069 5.86185 5.87106 6.10471 6.19337 6.25277 6.30883 6.53095 6.67363 6.81582 10.21367 10.59572 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.014863 B = 0.005638 C = 0.004914 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1883.476615 B = 4965.089025 C = 5696.548738 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.478 3.522 3 O -0.674 6.674 4 C 0.074 3.926 5 H 0.078 0.922 6 C -0.104 4.104 7 C -0.126 4.126 8 C 0.117 3.883 9 N -0.975 5.975 10 S 2.714 3.286 11 O -0.937 6.937 12 O -0.951 6.951 13 C -0.614 4.614 14 C -0.008 4.008 15 C -0.098 4.098 16 C -0.057 4.057 17 C 0.346 3.654 18 F -0.160 7.160 19 F -0.210 7.210 20 F -0.056 7.056 21 F -0.190 7.190 22 F -0.175 7.175 23 C 0.048 3.952 24 H 0.075 0.925 25 H 0.075 0.925 26 H 0.073 0.927 27 H 0.079 0.921 28 H 0.079 0.921 29 H 0.068 0.932 30 H 0.172 0.828 31 H 0.178 0.822 32 H 0.181 0.819 33 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.609 -15.180 -0.364 16.187 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 -0.601 6.601 2 C 0.311 3.689 3 O -0.588 6.588 4 C -0.034 4.034 5 H 0.096 0.904 6 C -0.143 4.143 7 C -0.166 4.166 8 C -0.008 4.008 9 N -0.816 5.816 10 S 2.800 3.200 11 O -0.927 6.927 12 O -0.941 6.941 13 C -0.695 4.695 14 C -0.027 4.027 15 C -0.116 4.116 16 C -0.075 4.075 17 C 0.339 3.661 18 F -0.160 7.160 19 F -0.208 7.208 20 F -0.055 7.055 21 F -0.188 7.188 22 F -0.174 7.174 23 C 0.029 3.971 24 H 0.094 0.906 25 H 0.094 0.906 26 H 0.092 0.908 27 H 0.098 0.902 28 H 0.098 0.902 29 H 0.087 0.913 30 H 0.190 0.810 31 H 0.195 0.805 32 H 0.198 0.802 33 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges -5.424 -15.109 -1.170 16.095 hybrid contribution -0.553 1.729 0.346 1.848 sum -5.977 -13.379 -0.824 14.677 Atomic orbital electron populations 1.90639 1.17032 1.90082 1.62303 1.18530 0.86778 0.86101 0.77484 1.90735 1.73957 1.33412 1.60659 1.23083 0.95486 0.91774 0.93049 0.90383 1.22368 1.02256 0.94168 0.95544 1.22738 0.98413 0.97031 0.98369 1.22121 0.99174 0.89367 0.90098 1.58227 1.65502 1.30041 1.27785 1.01602 0.73086 0.73282 0.72065 1.93633 1.59593 1.68193 1.71272 1.93579 1.86234 1.32899 1.81432 1.31830 1.24615 0.98418 1.14663 1.21396 0.90579 1.01781 0.88944 1.21388 0.99925 0.88294 1.02025 1.21926 0.99323 0.91284 0.94985 1.26593 0.94558 0.34774 1.10220 1.99996 1.24481 1.91723 1.99762 1.99917 1.29203 1.96560 1.95139 1.99935 1.19617 1.94036 1.91878 1.99919 1.27224 1.97946 1.93716 1.99920 1.32950 1.91558 1.92930 1.21060 0.98253 0.90658 0.87102 0.90595 0.90601 0.90821 0.90221 0.90249 0.91331 0.81045 0.80512 0.80182 0.79880 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 869. 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 -19.10 14.06 -20.23 -0.28 -19.39 16 2 C 0.48 13.30 6.77 36.00 0.24 13.55 16 3 O -0.67 -22.15 18.00 -20.23 -0.36 -22.51 16 4 C 0.07 1.57 3.31 -68.10 -0.23 1.35 16 5 H 0.08 1.69 8.14 -51.93 -0.42 1.27 16 6 C -0.10 -1.77 6.47 -24.89 -0.16 -1.93 16 7 C -0.13 -1.56 7.08 -24.58 -0.17 -1.74 16 8 C 0.12 1.57 7.11 -2.36 -0.02 1.56 16 9 N -0.97 -17.36 3.10 -105.41 -0.33 -17.69 16 10 S 2.71 47.56 5.63 -107.50 -0.60 46.95 16 11 O -0.94 -19.79 16.88 -57.17 -0.96 -20.75 16 12 O -0.95 -15.14 16.62 -57.17 -0.95 -16.09 16 13 C -0.61 -10.06 5.12 -39.58 -0.20 -10.26 16 14 C -0.01 -0.09 9.52 -39.59 -0.38 -0.47 16 15 C -0.10 -0.91 10.05 -39.58 -0.40 -1.31 16 16 C -0.06 -0.75 8.62 -39.58 -0.34 -1.10 16 17 C 0.35 6.55 4.82 -39.58 -0.19 6.36 16 18 F -0.16 -4.21 16.66 2.25 0.04 -4.17 16 19 F -0.21 -4.60 15.32 2.25 0.03 -4.57 16 20 F -0.06 -1.55 15.30 2.25 0.03 -1.51 16 21 F -0.19 -4.45 15.31 2.25 0.03 -4.41 16 22 F -0.18 -4.27 15.32 2.25 0.03 -4.23 16 23 C 0.05 0.95 5.62 -39.58 -0.22 0.73 16 24 H 0.08 1.17 8.14 -51.93 -0.42 0.75 16 25 H 0.08 1.39 7.84 -51.93 -0.41 0.98 16 26 H 0.07 0.81 8.14 -51.93 -0.42 0.39 16 27 H 0.08 0.78 8.14 -51.93 -0.42 0.36 16 28 H 0.08 0.87 7.78 -51.93 -0.40 0.46 16 29 H 0.07 0.85 8.14 -51.93 -0.42 0.43 16 30 H 0.17 1.29 7.62 -52.49 -0.40 0.89 16 31 H 0.18 0.70 8.06 -52.49 -0.42 0.28 16 32 H 0.18 1.99 7.40 -52.48 -0.39 1.60 16 33 H 0.18 4.24 6.95 -52.49 -0.36 3.87 16 LS Contribution 313.05 15.07 4.72 4.72 Total: -1.00 -40.48 313.05 -5.17 -45.65 By element: Atomic # 1 Polarization: 15.77 SS G_CDS: -4.50 Total: 11.27 kcal Atomic # 6 Polarization: 8.80 SS G_CDS: -2.07 Total: 6.74 kcal Atomic # 7 Polarization: -17.36 SS G_CDS: -0.33 Total: -17.69 kcal Atomic # 8 Polarization: -76.18 SS G_CDS: -2.56 Total: -78.74 kcal Atomic # 9 Polarization: -19.07 SS G_CDS: 0.18 Total: -18.90 kcal Atomic # 16 Polarization: 47.56 SS G_CDS: -0.60 Total: 46.95 kcal Total LS contribution 4.72 Total: 4.72 kcal Total: -40.48 -5.17 -45.65 kcal The number of atoms in the molecule is 33 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. REAL300008020256.mol2 34 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 260.175 kcal (2) G-P(sol) polarization free energy of solvation -40.483 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 219.692 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.169 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.652 kcal (6) G-S(sol) free energy of system = (1) + (5) 214.523 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 35.44 seconds