Wall clock time and date at job start Mon Jan 13 2020 22:43:01 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 1.09010 * 109.86658 * 304.29670 * 4 2 1 6 6 O 1.43741 * 109.88156 * 183.29442 * 4 2 1 7 7 C 1.44379 * 106.97462 * 214.05899 * 6 4 2 8 8 C 1.54998 * 103.49044 * 40.05878 * 7 6 4 9 9 C 1.54103 * 109.88307 * 65.30259 * 4 2 1 10 10 H 1.08998 * 110.66015 * 240.08781 * 9 4 2 11 11 N 1.46503 * 110.57234 * 2.78050 * 9 4 2 12 12 S 1.65602 * 119.99875 * 211.08599 * 11 9 4 13 13 O 1.42097 * 106.40176 * 178.54196 * 12 11 9 14 14 O 1.42106 * 106.39987 * 311.45802 * 12 11 9 15 15 C 1.76196 * 107.21892 * 64.99745 * 12 11 9 16 16 C 1.38230 * 120.00325 * 270.27536 * 15 12 11 17 17 C 1.38237 * 120.00324 * 180.02562 * 16 15 12 18 18 C 1.38238 * 119.99824 * 359.97114 * 17 16 15 19 Xx 1.80995 * 119.99966 * 179.97438 * 18 17 16 20 19 F 9.03514 * 41.04024 * 168.61633 * 2 1 3 21 20 F 1.60999 * 89.99799 * 135.00275 * 19 18 17 22 21 F 1.60999 * 90.00201 * 315.00275 * 19 18 17 23 22 F 1.60994 * 90.00002 * 225.00342 * 19 18 17 24 23 F 1.60994 * 89.99998 * 45.00342 * 19 18 17 25 24 C 1.38237 * 119.99844 * 359.96438 * 18 17 16 26 25 C 1.38234 * 120.00289 * 359.85294 * 25 18 17 27 26 H 1.09004 * 110.62153 * 158.56087 * 7 6 4 28 27 H 1.09001 * 110.62119 * 281.55439 * 7 6 4 29 28 H 1.08997 * 110.90873 * 81.17544 * 8 7 6 30 29 H 1.08999 * 110.90444 * 204.77548 * 8 7 6 31 30 H 0.96996 * 120.00021 * 31.08127 * 11 9 4 32 31 H 1.08008 * 120.00025 * 359.97417 * 16 15 12 33 32 H 1.07996 * 120.00100 * 179.97438 * 17 16 15 34 33 H 1.07999 * 119.99573 * 180.02562 * 25 18 17 35 34 H 1.07990 * 120.00444 * 180.02562 * 26 25 18 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 1.6578 -1.9107 0.8560 6 8 3.3859 -1.0531 0.0826 7 6 4.0404 -2.0866 -0.6842 8 6 3.1225 -2.2548 -1.9217 9 6 1.7106 -2.0678 -1.3069 10 1 1.2513 -3.0354 -1.1044 11 7 0.8624 -1.2762 -2.2016 12 16 -0.1765 -2.0353 -3.2441 13 8 -0.8704 -1.0077 -3.9381 14 8 0.5797 -3.0432 -3.9012 15 6 -1.3779 -2.8735 -2.2650 16 6 -1.1522 -4.1752 -1.8585 17 6 -2.0950 -4.8330 -1.0908 18 6 -3.2634 -4.1887 -0.7292 19 9 -5.5955 -5.8157 1.1709 20 9 -4.6571 -3.7426 1.2012 21 9 -4.3393 -6.3577 -0.6504 22 9 -5.6645 -4.5068 -0.6923 23 9 -3.3319 -5.5935 1.2431 24 6 -3.4885 -2.8865 -1.1346 25 6 -2.5440 -2.2274 -1.8991 26 1 5.0377 -1.7669 -0.9866 27 1 4.0901 -3.0143 -0.1141 28 1 3.3288 -1.4862 -2.6665 29 1 3.2290 -3.2504 -2.3525 30 1 0.9094 -0.3076 -2.1832 31 1 -0.2395 -4.6787 -2.1414 32 1 -1.9188 -5.8502 -0.7736 33 1 -4.4012 -2.3830 -0.8517 34 1 -2.7197 -1.2100 -2.2155 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 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 REAL300007907231.mol2 35 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 22:43:01 Heat of formation + Delta-G solvation = 172.702604 kcal Electronic energy + Delta-G solvation = -34530.831018 eV Core-core repulsion = 28566.740449 eV Total energy + Delta-G solvation = -5964.090568 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 12.96 seconds Orbital eigenvalues (eV) -43.39193 -43.35059 -42.80298 -42.48660 -42.44645 -40.26559 -39.42423 -37.40541 -36.58942 -36.02935 -34.54352 -32.36604 -32.28521 -31.95278 -30.16757 -28.10114 -23.92476 -23.60212 -22.83377 -21.37568 -20.00011 -18.81689 -18.06986 -17.75596 -16.66318 -16.07451 -15.79197 -15.59585 -15.42632 -15.25327 -14.84118 -14.64141 -14.45636 -14.17901 -14.14539 -13.79187 -13.49449 -13.41609 -13.27431 -13.19470 -13.11667 -12.90838 -12.87877 -12.66303 -12.61879 -12.47819 -12.35333 -12.27700 -12.22821 -12.13282 -12.03394 -11.86426 -11.58487 -11.32169 -11.20133 -10.99131 -10.95277 -10.93268 -10.42094 -10.16358 -9.90578 -9.67051 -9.08910 -7.87985 -7.75194 -7.25776 -4.06468 -3.69802 -2.42123 -0.42612 0.15651 0.22953 2.25916 2.84862 3.40730 3.53579 3.58824 3.75819 4.15828 4.30395 4.50290 4.60299 4.65430 4.74238 4.92744 4.96386 4.97658 5.09261 5.18689 5.26163 5.46491 5.51140 5.55197 5.74182 5.96122 5.97148 6.25880 6.47641 6.51044 7.18901 7.47411 10.22489 10.67686 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.013288 B = 0.003721 C = 0.003503 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2106.670066 B = 7523.905826 C = 7990.590884 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.687 6.687 2 C 0.501 3.499 3 O -0.668 6.668 4 C -0.003 4.003 5 H 0.070 0.930 6 O -0.345 6.345 7 C 0.040 3.960 8 C -0.168 4.168 9 C 0.141 3.859 10 H 0.087 0.913 11 N -1.075 6.075 12 S 2.698 3.302 13 O -0.944 6.944 14 O -0.946 6.946 15 C -0.667 4.667 16 C 0.026 3.974 17 C -0.133 4.133 18 C 0.411 3.589 19 F -0.017 7.017 20 F -0.164 7.164 21 F -0.128 7.128 22 F -0.232 7.232 23 F -0.232 7.232 24 C -0.127 4.127 25 C 0.055 3.945 26 H 0.089 0.911 27 H 0.054 0.946 28 H 0.087 0.913 29 H 0.086 0.914 30 H 0.435 0.565 31 H 0.189 0.811 32 H 0.185 0.815 33 H 0.188 0.812 34 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.611 -11.960 -7.279 14.093 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 -0.604 6.604 2 C 0.334 3.666 3 O -0.581 6.581 4 C -0.065 4.065 5 H 0.088 0.912 6 O -0.263 6.263 7 C -0.038 4.038 8 C -0.208 4.208 9 C 0.033 3.967 10 H 0.105 0.895 11 N -0.840 5.840 12 S 2.781 3.219 13 O -0.934 6.934 14 O -0.936 6.936 15 C -0.748 4.748 16 C 0.007 3.993 17 C -0.151 4.151 18 C 0.403 3.597 19 F -0.016 7.016 20 F -0.163 7.163 21 F -0.127 7.127 22 F -0.228 7.228 23 F -0.229 7.229 24 C -0.146 4.146 25 C 0.037 3.963 26 H 0.107 0.893 27 H 0.072 0.928 28 H 0.106 0.894 29 H 0.105 0.895 30 H 0.276 0.724 31 H 0.206 0.794 32 H 0.202 0.798 33 H 0.205 0.795 34 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges -1.721 -11.583 -8.038 14.203 hybrid contribution -1.254 -1.157 1.611 2.347 sum -2.975 -12.740 -6.427 14.576 Atomic orbital electron populations 1.90661 1.16773 1.89741 1.63240 1.17877 0.86001 0.85589 0.77132 1.90703 1.73852 1.33370 1.60212 1.24614 0.83459 1.03897 0.94514 0.91238 1.89080 1.17213 1.48199 1.71789 1.23503 0.97207 0.92217 0.90887 1.23709 0.94321 1.03402 0.99357 1.21946 0.90889 0.93193 0.90658 0.89491 1.55364 1.52530 1.19639 1.56516 1.02149 0.73086 0.73484 0.73162 1.93625 1.73874 1.55822 1.70079 1.93619 1.68940 1.60386 1.70684 1.32026 1.16366 1.07176 1.19198 1.21233 0.96822 0.91326 0.89877 1.21903 0.88261 1.05157 0.99789 1.27152 0.69397 0.82971 0.80180 1.99966 1.71296 1.31956 1.98417 1.99918 1.77080 1.41893 1.97370 1.99955 1.53975 1.88537 1.70263 1.99927 1.69005 1.54079 1.99835 1.99926 1.77648 1.93320 1.51982 1.21981 1.04148 0.89784 0.98650 1.21274 0.87208 0.99785 0.88063 0.89263 0.92782 0.89422 0.89529 0.72381 0.79419 0.79770 0.79468 0.78999 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 264. 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 -19.90 17.05 -20.23 -0.34 -20.24 16 2 C 0.50 14.10 5.61 36.00 0.20 14.30 16 3 O -0.67 -21.77 17.42 -26.54 -0.46 -22.23 16 4 C 0.00 -0.06 3.91 -27.31 -0.11 -0.17 16 5 H 0.07 1.41 8.14 -51.92 -0.42 0.99 16 6 O -0.34 -7.45 10.74 -54.74 -0.59 -8.03 16 7 C 0.04 0.59 7.72 38.21 0.29 0.88 16 8 C -0.17 -2.34 6.88 -24.55 -0.17 -2.50 16 9 C 0.14 2.28 3.55 -66.23 -0.24 2.04 16 10 H 0.09 1.04 7.35 -51.93 -0.38 0.66 16 11 N -1.08 -17.95 4.54 -3.44 -0.02 -17.96 16 12 S 2.70 36.31 5.67 -107.50 -0.61 35.70 16 13 O -0.94 -14.87 17.28 -57.17 -0.99 -15.85 16 14 O -0.95 -12.64 17.05 -57.17 -0.97 -13.62 16 15 C -0.67 -7.44 5.85 -39.58 -0.23 -7.68 16 16 C 0.03 0.23 8.93 -39.58 -0.35 -0.13 16 17 C -0.13 -1.25 8.62 -39.58 -0.34 -1.59 16 18 C 0.41 5.04 4.82 -39.58 -0.19 4.85 16 19 F -0.02 -0.30 16.66 2.25 0.04 -0.26 16 20 F -0.16 -2.91 15.31 2.25 0.03 -2.87 16 21 F -0.13 -1.96 15.32 2.25 0.03 -1.92 16 22 F -0.23 -3.85 15.32 2.25 0.03 -3.81 16 23 F -0.23 -3.96 15.31 2.25 0.03 -3.93 16 24 C -0.13 -1.41 8.62 -39.58 -0.34 -1.75 16 25 C 0.06 0.60 9.52 -39.58 -0.38 0.23 16 26 H 0.09 1.15 8.14 -51.93 -0.42 0.73 16 27 H 0.05 0.66 8.14 -51.93 -0.42 0.24 16 28 H 0.09 1.26 8.07 -51.93 -0.42 0.84 16 29 H 0.09 0.92 8.14 -51.93 -0.42 0.50 16 30 H 0.44 8.55 6.91 -34.47 -0.24 8.31 16 31 H 0.19 1.02 7.62 -52.48 -0.40 0.62 16 32 H 0.19 1.37 7.40 -52.49 -0.39 0.98 16 33 H 0.19 1.83 7.40 -52.49 -0.39 1.44 16 34 H 0.19 1.86 7.61 -52.49 -0.40 1.46 16 LS Contribution 326.64 15.07 4.92 4.92 Total: -1.00 -39.83 326.64 -5.04 -44.87 By element: Atomic # 1 Polarization: 21.07 SS G_CDS: -4.31 Total: 16.76 kcal Atomic # 6 Polarization: 10.33 SS G_CDS: -1.85 Total: 8.48 kcal Atomic # 7 Polarization: -17.95 SS G_CDS: -0.02 Total: -17.96 kcal Atomic # 8 Polarization: -76.62 SS G_CDS: -3.36 Total: -79.98 kcal Atomic # 9 Polarization: -12.97 SS G_CDS: 0.18 Total: -12.79 kcal Atomic # 16 Polarization: 36.31 SS G_CDS: -0.61 Total: 35.70 kcal Total LS contribution 4.92 Total: 4.92 kcal Total: -39.83 -5.04 -44.87 kcal The number of atoms in the molecule is 34 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. REAL300007907231.mol2 35 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 217.571 kcal (2) G-P(sol) polarization free energy of solvation -39.827 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 177.744 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.041 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.869 kcal (6) G-S(sol) free energy of system = (1) + (5) 172.703 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.96 seconds