Wall clock time and date at job start Mon Jan 13 2020 19:05:45 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 1.53002 * 1 3 3 N 1.46504 * 109.46684 * 2 1 4 4 C 1.46506 * 120.00151 * 84.25374 * 3 2 1 5 5 C 1.50693 * 115.55052 * 82.77017 * 4 3 2 6 6 O 1.21926 * 120.00367 * 355.57935 * 5 4 3 7 7 O 1.21926 * 120.00061 * 175.58403 * 5 4 3 8 8 C 1.53002 * 117.49775 * 228.48218 * 4 3 2 9 9 C 1.53002 * 60.00115 * 107.48596 * 8 4 3 10 10 S 1.65603 * 120.00096 * 264.24652 * 3 2 1 11 11 O 1.42096 * 106.40271 * 197.19919 * 10 3 2 12 12 O 1.42096 * 106.40055 * 330.12507 * 10 3 2 13 13 C 1.76196 * 107.21536 * 83.65990 * 10 3 2 14 14 C 1.38237 * 120.00591 * 276.18869 * 13 10 3 15 15 C 1.38234 * 120.00256 * 180.02562 * 14 13 10 16 16 C 1.38234 * 119.99861 * 359.97438 * 15 14 13 17 Xx 1.81000 * 119.99669 * 179.97438 * 16 15 14 18 17 F 8.92061 * 49.48779 * 316.97778 * 2 1 3 19 18 F 1.61001 * 89.99941 * 135.00054 * 17 16 15 20 19 F 1.61001 * 90.00059 * 315.00054 * 17 16 15 21 20 F 1.61000 * 89.99976 * 225.00124 * 17 16 15 22 21 F 1.61000 * 90.00024 * 45.00124 * 17 16 15 23 22 C 1.38231 * 120.00293 * 359.95710 * 16 15 14 24 23 C 1.38234 * 119.99879 * 359.85871 * 23 16 15 25 24 H 1.08996 * 109.47105 * 293.86744 * 1 2 3 26 25 H 1.08995 * 109.46996 * 53.86966 * 1 2 3 27 26 H 1.08996 * 109.46862 * 173.87128 * 1 2 3 28 27 H 1.08999 * 109.46915 * 119.99571 * 2 1 3 29 28 H 1.08993 * 109.47141 * 240.00345 * 2 1 3 30 29 H 1.09000 * 117.49457 * 214.98240 * 8 4 3 31 30 H 1.08999 * 117.49809 * 359.97438 * 8 4 3 32 31 H 1.08997 * 117.49154 * 252.51156 * 9 8 4 33 32 H 1.08996 * 117.49522 * 107.49003 * 9 8 4 34 33 H 1.07997 * 119.99244 * 359.97438 * 14 13 10 35 34 H 1.07998 * 119.99599 * 179.97438 * 15 14 13 36 35 H 1.07998 * 120.00040 * 180.02562 * 23 16 15 37 36 H 1.08001 * 120.00163 * 180.02562 * 24 23 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 7 2.0183 1.3813 0.0000 4 6 2.1426 2.1143 1.2624 5 6 3.4056 1.8554 2.0426 6 8 4.2026 1.0192 1.6525 7 8 3.6305 2.4821 3.0640 8 6 1.5514 3.5242 1.3218 9 6 0.8615 2.3738 2.0577 10 16 2.4298 2.1141 -1.4269 11 8 3.2219 3.2430 -1.0844 12 8 2.8811 1.0816 -2.2926 13 6 0.9453 2.7446 -2.1364 14 6 0.1335 1.9174 -2.8898 15 6 -1.0309 2.4123 -3.4468 16 6 -1.3836 3.7343 -3.2500 17 9 -4.2649 4.9583 -4.6273 18 9 -3.2638 5.1115 -2.5893 19 9 -2.5518 3.6535 -5.3707 20 9 -2.1158 5.6971 -4.4664 21 9 -3.6998 3.0678 -3.4936 22 6 -0.5726 4.5612 -2.4956 23 6 0.5898 4.0653 -1.9354 24 1 -0.3633 0.4158 0.9397 25 1 -0.3633 0.6059 -0.8300 26 1 -0.3633 -1.0218 -0.1097 27 1 1.8933 -0.5138 0.8900 28 1 1.8933 -0.5137 -0.8900 29 1 2.0762 4.2650 1.9251 30 1 1.0703 3.9066 0.4215 31 1 -0.0737 1.9993 1.6416 32 1 0.9324 2.3578 3.1452 33 1 0.4094 0.8847 -3.0437 34 1 -1.6649 1.7661 -4.0357 35 1 -0.8484 5.5940 -2.3415 36 1 1.2233 4.7112 -1.3455 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 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 REAL300008035890.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 19:05:45 Heat of formation + Delta-G solvation = 244.291683 kcal Electronic energy + Delta-G solvation = -34663.069859 eV Core-core repulsion = 28865.228199 eV Total energy + Delta-G solvation = -5797.841660 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 45.47 seconds Orbital eigenvalues (eV) -43.22698 -43.10395 -42.99234 -42.92772 -42.67494 -40.56995 -38.73023 -37.36444 -36.03326 -35.85224 -33.99288 -32.56963 -32.27316 -32.17374 -29.62895 -24.19865 -23.85313 -23.15245 -22.69701 -21.97483 -19.71356 -18.98898 -17.79391 -16.86902 -16.71956 -16.09432 -15.86005 -15.61865 -14.98157 -14.87012 -14.77371 -14.71734 -14.01617 -13.78501 -13.65163 -13.53652 -13.43761 -13.36659 -13.16791 -13.09017 -12.99771 -12.97954 -12.89744 -12.87766 -12.75186 -12.66014 -12.48129 -12.43903 -12.20846 -12.07494 -12.02192 -11.77461 -11.55787 -11.21971 -11.19069 -10.92655 -10.77360 -10.75768 -10.41284 -10.28471 -10.22398 -9.60631 -9.28587 -7.82857 -7.70230 -7.20315 -4.16596 -3.66634 -2.76348 -0.69721 -0.13692 0.17684 1.99136 2.88899 3.10232 3.32482 3.53185 3.65301 3.92071 3.94407 4.36995 4.39044 4.43257 4.67396 4.73158 4.88587 5.00111 5.12423 5.16715 5.21869 5.26227 5.33013 5.33731 5.63800 5.80988 5.98567 6.10793 6.18314 6.30153 6.43841 6.53015 6.63821 6.95554 10.33126 10.74470 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.017453 B = 0.003605 C = 0.003510 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1603.893002 B = 7765.977357 C = 7975.922065 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.182 4.182 2 C 0.113 3.887 3 N -0.928 5.928 4 C 0.050 3.950 5 C 0.527 3.473 6 O -0.676 6.676 7 O -0.680 6.680 8 C -0.164 4.164 9 C -0.164 4.164 10 S 2.682 3.318 11 O -0.922 6.922 12 O -0.941 6.941 13 C -0.673 4.673 14 C 0.033 3.967 15 C -0.130 4.130 16 C 0.417 3.583 17 F -0.132 7.132 18 F -0.165 7.165 19 F -0.172 7.172 20 F -0.169 7.169 21 F -0.170 7.170 22 C -0.128 4.128 23 C 0.034 3.966 24 H 0.069 0.931 25 H 0.044 0.956 26 H 0.070 0.930 27 H 0.098 0.902 28 H 0.089 0.911 29 H 0.118 0.882 30 H 0.076 0.924 31 H 0.093 0.907 32 H 0.107 0.893 33 H 0.192 0.808 34 H 0.193 0.807 35 H 0.194 0.806 36 H 0.198 0.802 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.652 -0.121 -9.873 14.524 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 -0.241 4.241 2 C -0.012 4.012 3 N -0.767 5.767 4 C -0.041 4.041 5 C 0.359 3.641 6 O -0.590 6.590 7 O -0.595 6.595 8 C -0.202 4.202 9 C -0.203 4.203 10 S 2.764 3.236 11 O -0.912 6.912 12 O -0.931 6.931 13 C -0.751 4.751 14 C 0.015 3.985 15 C -0.148 4.148 16 C 0.410 3.590 17 F -0.132 7.132 18 F -0.163 7.163 19 F -0.170 7.170 20 F -0.167 7.167 21 F -0.168 7.168 22 C -0.146 4.146 23 C 0.016 3.984 24 H 0.088 0.912 25 H 0.063 0.937 26 H 0.089 0.911 27 H 0.116 0.884 28 H 0.107 0.893 29 H 0.136 0.864 30 H 0.094 0.906 31 H 0.111 0.889 32 H 0.125 0.875 33 H 0.209 0.791 34 H 0.210 0.790 35 H 0.211 0.789 36 H 0.214 0.786 Dipole moment (debyes) X Y Z Total from point charges -9.477 -0.132 -10.045 13.810 hybrid contribution -2.563 0.784 -0.961 2.847 sum -12.040 0.652 -11.006 16.325 Atomic orbital electron populations 1.22515 0.96827 1.02316 1.02445 1.21378 0.92794 0.81608 1.05406 1.56581 1.80636 1.20954 1.18479 1.23423 1.00013 0.94189 0.86442 1.17403 0.82233 0.81689 0.82762 1.90656 1.50087 1.42635 1.75601 1.90685 1.79632 1.58813 1.30339 1.23186 1.03034 0.91910 1.02073 1.23237 0.94865 1.01897 1.00312 1.03030 0.73365 0.74173 0.72984 1.93631 1.63200 1.51812 1.82544 1.93585 1.77231 1.56547 1.65750 1.32667 1.26337 1.03775 1.12318 1.21283 0.86611 1.00966 0.89617 1.22059 0.97794 0.91746 1.03236 1.27202 0.53047 0.87751 0.90968 2.00000 1.82325 1.93291 1.37587 1.99921 1.94460 1.98200 1.23763 1.99922 1.71404 1.99247 1.46460 1.99922 1.60988 1.83294 1.72542 1.99921 1.88735 1.72796 1.55358 1.22110 0.91057 1.05002 0.96452 1.21440 0.90288 0.93771 0.92919 0.91224 0.93654 0.91066 0.88400 0.89268 0.86391 0.90590 0.88869 0.87464 0.79117 0.79006 0.78921 0.78574 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 969. 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 -0.18 -1.76 9.85 37.16 0.37 -1.40 16 2 C 0.11 1.58 6.39 -4.04 -0.03 1.55 16 3 N -0.93 -15.83 2.67 -101.69 -0.27 -16.10 16 4 C 0.05 1.04 1.79 -132.97 -0.24 0.80 16 5 C 0.53 15.44 7.81 36.00 0.28 15.72 16 6 O -0.68 -21.88 17.67 -20.23 -0.36 -22.24 16 7 O -0.68 -21.90 17.37 -20.23 -0.35 -22.25 16 8 C -0.16 -2.78 8.79 -26.73 -0.23 -3.01 16 9 C -0.16 -2.72 9.48 -26.73 -0.25 -2.97 16 10 S 2.68 41.23 5.23 -107.50 -0.56 40.66 16 11 O -0.92 -17.18 15.58 -57.17 -0.89 -18.07 16 12 O -0.94 -15.39 16.15 -57.17 -0.92 -16.31 16 13 C -0.67 -6.54 5.82 -39.58 -0.23 -6.77 16 14 C 0.03 0.24 7.81 -39.58 -0.31 -0.07 16 15 C -0.13 -0.95 8.62 -39.58 -0.34 -1.29 16 16 C 0.42 4.06 4.82 -39.59 -0.19 3.86 16 17 F -0.13 -2.44 16.66 2.25 0.04 -2.40 16 18 F -0.17 -2.52 15.31 2.25 0.03 -2.48 16 19 F -0.17 -2.59 15.32 2.25 0.03 -2.55 16 20 F -0.17 -2.58 15.32 2.25 0.03 -2.54 16 21 F -0.17 -2.55 15.31 2.25 0.03 -2.51 16 22 C -0.13 -1.01 8.62 -39.59 -0.34 -1.35 16 23 C 0.03 0.28 8.07 -39.58 -0.32 -0.04 16 24 H 0.07 0.72 5.72 -51.93 -0.30 0.42 16 25 H 0.04 0.34 6.23 -51.93 -0.32 0.02 16 26 H 0.07 0.54 8.14 -51.93 -0.42 0.12 16 27 H 0.10 1.57 8.11 -51.93 -0.42 1.15 16 28 H 0.09 1.10 7.00 -51.93 -0.36 0.73 16 29 H 0.12 2.18 7.97 -51.93 -0.41 1.77 16 30 H 0.08 0.94 5.11 -51.93 -0.27 0.68 16 31 H 0.09 1.20 5.82 -51.93 -0.30 0.90 16 32 H 0.11 1.92 8.13 -51.93 -0.42 1.50 16 33 H 0.19 0.88 7.77 -52.49 -0.41 0.47 16 34 H 0.19 1.06 7.40 -52.49 -0.39 0.67 16 35 H 0.19 1.22 7.40 -52.49 -0.39 0.83 16 36 H 0.20 1.38 6.50 -52.49 -0.34 1.04 16 LS Contribution 331.76 15.07 5.00 5.00 Total: -1.00 -41.69 331.76 -4.78 -46.47 By element: Atomic # 1 Polarization: 15.06 SS G_CDS: -4.76 Total: 10.30 kcal Atomic # 6 Polarization: 6.87 SS G_CDS: -1.84 Total: 5.03 kcal Atomic # 7 Polarization: -15.83 SS G_CDS: -0.27 Total: -16.10 kcal Atomic # 8 Polarization: -76.35 SS G_CDS: -2.52 Total: -78.87 kcal Atomic # 9 Polarization: -12.67 SS G_CDS: 0.18 Total: -12.49 kcal Atomic # 16 Polarization: 41.23 SS G_CDS: -0.56 Total: 40.66 kcal Total LS contribution 5.00 Total: 5.00 kcal Total: -41.69 -4.78 -46.47 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. REAL300008035890.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 290.761 kcal (2) G-P(sol) polarization free energy of solvation -41.693 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 249.068 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.777 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.470 kcal (6) G-S(sol) free energy of system = (1) + (5) 244.292 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 45.48 seconds