Wall clock time and date at job start Mon Jan 13 2020 20:47:21 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 1.08999 * 110.01501 * 19.29285 * 4 2 1 6 6 C 1.54273 * 110.02935 * 257.90989 * 4 2 1 7 7 C 1.54897 * 104.19356 * 217.10025 * 6 4 2 8 8 C 1.54898 * 102.74682 * 37.94172 * 7 6 4 9 9 C 1.53872 * 110.03583 * 140.68836 * 4 2 1 10 10 H 1.08990 * 110.02542 * 0.02562 * 9 4 2 11 11 N 1.46500 * 110.13042 * 238.57720 * 9 4 2 12 12 S 1.65594 * 119.99920 * 146.38781 * 11 9 4 13 13 O 1.42101 * 106.40549 * 178.53915 * 12 11 9 14 14 O 1.42102 * 106.40308 * 311.45884 * 12 11 9 15 15 C 1.76203 * 107.22060 * 65.00042 * 12 11 9 16 16 C 1.38240 * 119.99833 * 270.27117 * 15 12 11 17 17 C 1.38234 * 120.00183 * 179.97438 * 16 15 12 18 18 C 1.38237 * 119.99702 * 359.97438 * 17 16 15 19 Xx 1.80999 * 119.99980 * 179.97438 * 18 17 16 20 19 F 9.99415 * 141.53662 * 334.54460 * 4 1 2 21 20 F 1.60996 * 90.00267 * 135.00320 * 19 18 17 22 21 F 1.61002 * 89.99698 * 315.00032 * 19 18 17 23 22 F 1.61004 * 89.99967 * 225.00367 * 19 18 17 24 23 F 1.61001 * 90.00037 * 44.99872 * 19 18 17 25 24 C 1.38237 * 120.00065 * 359.95652 * 18 17 16 26 25 C 1.38229 * 120.00289 * 90.00151 * 15 12 11 27 26 H 1.08994 * 110.48737 * 335.77733 * 6 4 2 28 27 H 1.08995 * 110.49088 * 98.42547 * 6 4 2 29 28 H 1.08996 * 110.75863 * 156.25126 * 7 6 4 30 29 H 1.08992 * 110.75636 * 279.62856 * 7 6 4 31 30 H 1.08999 * 110.48424 * 80.73559 * 8 7 6 32 31 H 1.08996 * 110.48344 * 203.37824 * 8 7 6 33 32 H 0.97001 * 120.00142 * 326.38505 * 11 9 4 34 33 H 1.07998 * 119.99992 * 359.97438 * 16 15 12 35 34 H 1.07994 * 120.00333 * 179.97438 * 17 16 15 36 35 H 1.08002 * 119.99900 * 180.02562 * 25 18 17 37 36 H 1.08005 * 120.00118 * 0.20613 * 26 15 12 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 1.3223 -2.1130 -0.3284 6 6 2.4999 -1.6041 1.4248 7 6 3.8851 -2.2550 1.1860 8 6 4.4392 -1.4485 -0.0149 9 6 3.2050 -1.2065 -0.9102 10 1 3.2581 -0.2147 -1.3589 11 7 3.1371 -2.2281 -1.9580 12 16 3.7478 -1.9111 -3.4642 13 8 3.5637 -3.0945 -4.2291 14 8 3.2266 -0.6469 -3.8507 15 6 5.4880 -1.6988 -3.2874 16 6 6.0088 -0.4441 -3.0313 17 6 7.3740 -0.2776 -2.8921 18 6 8.2184 -1.3659 -3.0085 19 9 11.5963 -0.9534 -2.6675 20 9 10.0695 -2.4517 -1.8848 21 9 9.9425 0.1562 -3.7691 22 9 10.2504 -2.0719 -4.1224 23 9 9.7617 -0.2235 -1.5314 24 6 7.6976 -2.6208 -3.2632 25 6 6.3321 -2.7878 -3.3993 26 1 2.6054 -0.6812 1.9951 27 1 1.8361 -2.2982 1.9401 28 1 4.5246 -2.1342 2.0603 29 1 3.7774 -3.3082 0.9272 30 1 4.8577 -0.5005 0.3229 31 1 5.1903 -2.0291 -0.5502 32 1 2.7344 -3.0902 -1.7695 33 1 5.3490 0.4060 -2.9399 34 1 7.7808 0.7026 -2.6924 35 1 8.3573 -3.4711 -3.3537 36 1 5.9252 -3.7682 -3.5984 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 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 REAL300008367125.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 20:47:21 Heat of formation + Delta-G solvation = 195.275155 kcal Electronic energy + Delta-G solvation = -33967.863672 eV Core-core repulsion = 28167.896496 eV Total energy + Delta-G solvation = -5799.967176 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 22.97 seconds Orbital eigenvalues (eV) -43.23573 -43.10853 -43.00394 -42.93189 -42.68811 -40.59893 -38.86219 -37.54414 -36.22995 -36.16129 -33.22311 -32.58260 -32.29017 -32.26898 -28.43239 -27.04841 -24.19314 -23.88374 -20.99884 -20.68623 -19.96954 -18.88580 -18.18819 -17.06688 -16.92103 -16.20773 -16.00885 -15.65784 -15.26378 -14.95215 -14.88469 -14.74035 -14.02391 -13.97044 -13.77343 -13.63158 -13.47353 -13.37605 -13.19771 -13.04536 -13.00513 -12.96855 -12.87708 -12.73100 -12.67211 -12.65743 -12.50613 -12.44663 -12.37864 -12.26196 -11.89383 -11.69687 -11.54193 -11.23925 -10.92892 -10.76363 -10.72579 -10.64124 -10.47861 -10.44690 -10.25427 -10.16630 -9.50433 -7.73115 -7.60776 -7.13786 -4.17343 -3.67341 -2.78411 -0.75302 -0.15422 -0.01182 1.95250 2.71039 3.07138 3.29337 3.35428 3.47350 3.87669 4.29728 4.36687 4.38219 4.65017 4.69948 4.72286 4.90937 4.95956 5.12603 5.22431 5.38314 5.53256 5.75480 5.85851 5.97285 5.98980 6.04448 6.07807 6.38624 6.57532 6.71201 6.78508 6.88655 7.02764 10.46427 10.83027 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.014196 B = 0.003496 C = 0.003211 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1971.968724 B = 8008.324322 C = 8719.239291 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.695 6.695 2 C 0.500 3.500 3 O -0.692 6.692 4 C -0.159 4.159 5 H 0.075 0.925 6 C -0.103 4.103 7 C -0.120 4.120 8 C -0.142 4.142 9 C 0.151 3.849 10 H 0.110 0.890 11 N -1.095 6.095 12 S 2.691 3.309 13 O -0.949 6.949 14 O -0.926 6.926 15 C -0.672 4.672 16 C 0.041 3.959 17 C -0.128 4.128 18 C 0.420 3.580 19 F -0.130 7.130 20 F -0.173 7.173 21 F -0.167 7.167 22 F -0.174 7.174 23 F -0.162 7.162 24 C -0.133 4.133 25 C 0.037 3.963 26 H 0.069 0.931 27 H 0.060 0.940 28 H 0.062 0.938 29 H 0.062 0.938 30 H 0.081 0.919 31 H 0.059 0.941 32 H 0.420 0.580 33 H 0.198 0.802 34 H 0.195 0.805 35 H 0.193 0.807 36 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.190 -10.177 -6.038 16.989 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 -0.611 6.611 2 C 0.335 3.665 3 O -0.608 6.608 4 C -0.182 4.182 5 H 0.093 0.907 6 C -0.141 4.141 7 C -0.158 4.158 8 C -0.181 4.181 9 C 0.046 3.954 10 H 0.128 0.872 11 N -0.857 5.857 12 S 2.773 3.227 13 O -0.939 6.939 14 O -0.916 6.916 15 C -0.752 4.752 16 C 0.023 3.977 17 C -0.146 4.146 18 C 0.414 3.586 19 F -0.130 7.130 20 F -0.171 7.171 21 F -0.166 7.166 22 F -0.172 7.172 23 F -0.160 7.160 24 C -0.151 4.151 25 C 0.018 3.982 26 H 0.088 0.912 27 H 0.079 0.921 28 H 0.081 0.919 29 H 0.081 0.919 30 H 0.100 0.900 31 H 0.077 0.923 32 H 0.256 0.744 33 H 0.215 0.785 34 H 0.212 0.788 35 H 0.210 0.790 36 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges 11.624 -9.571 -6.864 16.548 hybrid contribution 2.269 -0.564 0.671 2.432 sum 13.893 -10.135 -6.194 18.278 Atomic orbital electron populations 1.90653 1.18031 1.90303 1.62083 1.18023 0.86161 0.85931 0.76419 1.90623 1.73836 1.33949 1.62408 1.23296 0.96048 1.04977 0.93882 0.90706 1.22159 0.94974 1.00344 0.96645 1.22477 0.97117 0.98704 0.97481 1.22970 0.96780 1.00973 0.97369 1.21717 0.95770 0.90085 0.87873 0.87197 1.55627 1.73496 1.26266 1.30302 1.02532 0.72615 0.74433 0.73127 1.93618 1.84483 1.48012 1.67809 1.93701 1.74717 1.42726 1.80429 1.32235 1.30760 0.99578 1.12579 1.21459 0.89393 0.97863 0.88992 1.22120 0.88964 1.01701 1.01833 1.27206 0.34285 0.94553 1.02578 2.00000 1.99971 1.97974 1.15077 1.99922 1.93859 1.82230 1.41067 1.99921 1.95341 1.85277 1.36018 1.99920 1.96423 1.97460 1.23408 1.99923 1.91408 1.98107 1.26535 1.22046 0.94515 0.96630 1.01860 1.21256 0.86176 1.00197 0.90532 0.91181 0.92085 0.91877 0.91882 0.89998 0.92267 0.74403 0.78483 0.78806 0.79045 0.78968 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 480. 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 -0.69 -23.66 18.00 -20.23 -0.36 -24.02 16 2 C 0.50 14.88 6.81 36.00 0.25 15.12 16 3 O -0.69 -22.16 16.96 -20.23 -0.34 -22.50 16 4 C -0.16 -3.33 3.12 -90.65 -0.28 -3.62 16 5 H 0.07 1.50 7.74 -51.93 -0.40 1.10 16 6 C -0.10 -1.82 6.35 -25.06 -0.16 -1.98 16 7 C -0.12 -1.54 6.91 -24.73 -0.17 -1.71 16 8 C -0.14 -1.78 6.54 -25.01 -0.16 -1.95 16 9 C 0.15 2.44 3.08 -66.75 -0.21 2.23 16 10 H 0.11 2.03 6.47 -51.93 -0.34 1.70 16 11 N -1.09 -13.18 5.42 -3.89 -0.02 -13.20 16 12 S 2.69 29.66 5.72 -107.50 -0.61 29.05 16 13 O -0.95 -11.16 17.28 -57.17 -0.99 -12.14 16 14 O -0.93 -14.10 16.65 -57.17 -0.95 -15.05 16 15 C -0.67 -5.03 5.39 -39.58 -0.21 -5.24 16 16 C 0.04 0.29 9.52 -39.58 -0.38 -0.08 16 17 C -0.13 -0.95 8.62 -39.58 -0.34 -1.29 16 18 C 0.42 3.82 4.82 -39.58 -0.19 3.62 16 19 F -0.13 -2.38 16.66 2.25 0.04 -2.35 16 20 F -0.17 -2.54 15.31 2.25 0.03 -2.51 16 21 F -0.17 -2.50 15.31 2.25 0.03 -2.47 16 22 F -0.17 -2.54 15.31 2.25 0.03 -2.50 16 23 F -0.16 -2.45 15.32 2.25 0.03 -2.42 16 24 C -0.13 -0.83 8.62 -39.58 -0.34 -1.17 16 25 C 0.04 0.19 9.52 -39.59 -0.38 -0.19 16 26 H 0.07 1.38 7.85 -51.93 -0.41 0.97 16 27 H 0.06 0.99 8.14 -51.93 -0.42 0.57 16 28 H 0.06 0.73 8.14 -51.93 -0.42 0.31 16 29 H 0.06 0.68 8.14 -51.93 -0.42 0.26 16 30 H 0.08 1.06 8.14 -51.93 -0.42 0.64 16 31 H 0.06 0.53 7.48 -51.93 -0.39 0.14 16 32 H 0.42 4.12 8.64 -34.46 -0.30 3.83 16 33 H 0.20 1.24 7.62 -52.49 -0.40 0.84 16 34 H 0.19 1.21 7.40 -52.49 -0.39 0.82 16 35 H 0.19 0.90 7.40 -52.49 -0.39 0.51 16 36 H 0.19 0.46 7.62 -52.48 -0.40 0.06 16 LS Contribution 338.02 15.07 5.09 5.09 Total: -1.00 -43.82 338.02 -5.69 -49.51 By element: Atomic # 1 Polarization: 16.84 SS G_CDS: -5.10 Total: 11.74 kcal Atomic # 6 Polarization: 6.34 SS G_CDS: -2.58 Total: 3.76 kcal Atomic # 7 Polarization: -13.18 SS G_CDS: -0.02 Total: -13.20 kcal Atomic # 8 Polarization: -71.07 SS G_CDS: -2.65 Total: -73.72 kcal Atomic # 9 Polarization: -12.42 SS G_CDS: 0.18 Total: -12.24 kcal Atomic # 16 Polarization: 29.66 SS G_CDS: -0.61 Total: 29.05 kcal Total LS contribution 5.09 Total: 5.09 kcal Total: -43.82 -5.69 -49.51 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. REAL300008367125.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 244.789 kcal (2) G-P(sol) polarization free energy of solvation -43.824 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 200.965 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.690 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.514 kcal (6) G-S(sol) free energy of system = (1) + (5) 195.275 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.97 seconds