Wall clock time and date at job start Thu Jan 16 2020 19:33:07 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 1.53006 * 1 3 3 N 1.46496 * 109.46995 * 2 1 4 4 C 1.46499 * 119.99922 * 85.00548 * 3 2 1 5 5 C 1.53000 * 109.47383 * 84.99979 * 4 3 2 6 6 C 1.53000 * 109.46876 * 180.02562 * 5 4 3 7 7 C 1.50708 * 109.46755 * 179.97438 * 6 5 4 8 8 O 1.21919 * 119.99809 * 359.97438 * 7 6 5 9 9 O 1.21919 * 119.99796 * 179.97438 * 7 6 5 10 10 S 1.65605 * 119.99928 * 264.99900 * 3 2 1 11 11 O 1.42097 * 106.40171 * 203.53985 * 10 3 2 12 12 O 1.42097 * 106.40401 * 336.46455 * 10 3 2 13 13 C 1.76202 * 107.21571 * 90.00455 * 10 3 2 14 14 C 1.38236 * 119.99685 * 270.27159 * 13 10 3 15 15 C 1.38240 * 119.99748 * 180.02562 * 14 13 10 16 16 C 1.38233 * 120.00152 * 359.97438 * 15 14 13 17 Xx 1.80994 * 119.99924 * 179.97438 * 16 15 14 18 17 F 9.03909 * 51.00872 * 324.09668 * 2 1 3 19 18 F 1.61003 * 89.99933 * 135.00383 * 17 16 15 20 19 F 1.60995 * 90.00234 * 315.00012 * 17 16 15 21 20 F 1.61005 * 90.00110 * 225.00138 * 17 16 15 22 21 F 1.60994 * 90.00056 * 45.00435 * 17 16 15 23 22 C 1.38239 * 119.99614 * 359.95809 * 16 15 14 24 23 C 1.38228 * 120.00315 * 359.85307 * 23 16 15 25 24 H 1.09001 * 109.47002 * 299.99701 * 1 2 3 26 25 H 1.08993 * 109.46955 * 60.00138 * 1 2 3 27 26 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 28 27 H 1.09001 * 109.46801 * 120.00145 * 2 1 3 29 28 H 1.09001 * 109.46998 * 239.99741 * 2 1 3 30 29 H 1.09003 * 109.46871 * 205.00071 * 4 3 2 31 30 H 1.08996 * 109.47234 * 324.99306 * 4 3 2 32 31 H 1.09002 * 109.46712 * 299.99673 * 5 4 3 33 32 H 1.08996 * 109.47485 * 59.99480 * 5 4 3 34 33 H 1.09002 * 109.47132 * 299.99353 * 6 5 4 35 34 H 1.09002 * 109.47432 * 59.99903 * 6 5 4 36 35 H 1.07999 * 120.00399 * 359.97438 * 14 13 10 37 36 H 1.07998 * 119.99873 * 179.97438 * 15 14 13 38 37 H 1.08005 * 119.99362 * 180.02562 * 23 16 15 39 38 H 1.08005 * 120.00031 * 179.97438 * 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 1.5301 0.0000 0.0000 3 7 2.0184 1.3812 0.0000 4 6 2.1584 2.1086 1.2639 5 6 3.5153 1.7839 1.8917 6 6 3.6611 2.5431 3.2120 7 6 4.9975 2.2228 3.8306 8 8 5.7621 1.4577 3.2679 9 8 5.3140 2.7286 4.8938 10 16 2.4122 2.1202 -1.4287 11 8 3.3284 3.1570 -1.1050 12 8 2.7095 1.0799 -2.3500 13 6 0.9555 2.9119 -2.0253 14 6 0.0848 2.2256 -2.8511 15 6 -1.0578 2.8469 -3.3196 16 6 -1.3300 4.1541 -2.9618 17 9 -4.1573 5.6908 -4.1199 18 9 -3.1158 5.5466 -2.1017 19 9 -2.5354 4.3890 -5.0498 20 9 -1.9667 6.2843 -3.9237 21 9 -3.6846 3.6513 -3.2279 22 6 -0.4599 4.8398 -2.1349 23 6 0.6806 4.2173 -1.6633 24 1 -0.3633 0.5138 0.8900 25 1 -0.3633 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 1.8933 -0.5139 0.8900 28 1 1.8934 -0.5139 -0.8900 29 1 2.0922 3.1802 1.0756 30 1 1.3619 1.8097 1.9453 31 1 3.5814 0.7123 2.0800 32 1 4.3118 2.0828 1.2103 33 1 3.5949 3.6148 3.0241 34 1 2.8646 2.2437 3.8932 35 1 0.2976 1.2045 -3.1309 36 1 -1.7379 2.3110 -3.9650 37 1 -0.6728 5.8610 -1.8551 38 1 1.3606 4.7532 -1.0176 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 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 REAL300017130035.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:33:07 Heat of formation + Delta-G solvation = 202.441573 kcal Electronic energy + Delta-G solvation = -33848.858903 eV Core-core repulsion = 28021.891008 eV Total energy + Delta-G solvation = -5826.967895 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 33.46 seconds Orbital eigenvalues (eV) -44.07417 -43.67381 -43.08629 -42.93136 -42.41568 -40.64906 -37.81187 -37.72521 -36.80483 -36.28254 -32.97884 -32.66657 -32.31913 -32.06012 -30.13020 -26.01772 -24.28447 -24.03003 -23.17403 -21.38690 -19.84849 -18.57032 -17.99432 -17.53113 -17.05834 -16.22269 -16.17945 -15.83528 -15.10121 -14.97565 -14.89757 -14.68289 -14.38414 -14.24499 -14.22397 -14.12903 -14.02638 -13.78143 -13.44823 -13.34396 -13.23919 -13.03185 -12.99498 -12.91548 -12.90092 -12.76725 -12.66477 -12.55432 -12.49467 -12.41587 -12.36168 -12.02973 -11.92576 -11.76074 -11.73563 -11.33533 -11.16412 -11.02132 -10.68071 -10.57564 -10.53584 -10.21282 -9.93685 -9.37598 -7.58792 -7.48154 -7.01823 -4.60638 -3.82747 -2.82317 -0.83237 -0.25531 -0.19062 1.84287 2.48827 3.05428 3.20746 3.22841 3.37227 3.76700 4.10039 4.22437 4.27308 4.37808 4.56001 4.58031 4.80840 4.85178 4.88098 5.06547 5.11070 5.29289 5.38116 5.51756 5.52338 5.66474 5.77401 5.84864 6.03967 6.37739 6.45546 6.51763 6.99619 7.07563 7.13096 10.60963 10.97999 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.015897 B = 0.002755 C = 0.002628 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1760.876824 B =10160.794552 C =10651.293423 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.177 4.177 2 C 0.103 3.897 3 N -0.983 5.983 4 C 0.117 3.883 5 C -0.113 4.113 6 C -0.182 4.182 7 C 0.489 3.511 8 O -0.697 6.697 9 O -0.707 6.707 10 S 2.684 3.316 11 O -0.924 6.924 12 O -0.939 6.939 13 C -0.670 4.670 14 C 0.029 3.971 15 C -0.123 4.123 16 C 0.363 3.637 17 F -0.101 7.101 18 F -0.060 7.060 19 F -0.176 7.176 20 F -0.272 7.272 21 F -0.119 7.119 22 C -0.121 4.121 23 C 0.031 3.969 24 H 0.065 0.935 25 H 0.048 0.952 26 H 0.073 0.927 27 H 0.096 0.904 28 H 0.095 0.905 29 H 0.078 0.922 30 H 0.082 0.918 31 H 0.067 0.933 32 H 0.070 0.930 33 H 0.060 0.940 34 H 0.058 0.942 35 H 0.190 0.810 36 H 0.186 0.814 37 H 0.188 0.812 38 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -18.586 -1.837 -16.535 24.945 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 -0.236 4.236 2 C -0.021 4.021 3 N -0.823 5.823 4 C -0.007 4.007 5 C -0.152 4.152 6 C -0.223 4.223 7 C 0.325 3.675 8 O -0.614 6.614 9 O -0.624 6.624 10 S 2.768 3.232 11 O -0.914 6.914 12 O -0.929 6.929 13 C -0.750 4.750 14 C 0.010 3.990 15 C -0.141 4.141 16 C 0.354 3.646 17 F -0.101 7.101 18 F -0.058 7.058 19 F -0.173 7.173 20 F -0.268 7.268 21 F -0.117 7.117 22 C -0.139 4.139 23 C 0.012 3.988 24 H 0.084 0.916 25 H 0.067 0.933 26 H 0.092 0.908 27 H 0.115 0.885 28 H 0.113 0.887 29 H 0.097 0.903 30 H 0.100 0.900 31 H 0.086 0.914 32 H 0.089 0.911 33 H 0.078 0.922 34 H 0.076 0.924 35 H 0.207 0.793 36 H 0.203 0.797 37 H 0.205 0.795 38 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges -17.471 -1.890 -16.804 24.315 hybrid contribution -2.328 1.061 -0.641 2.637 sum -19.799 -0.829 -17.445 26.401 Atomic orbital electron populations 1.22305 0.96106 1.02956 1.02226 1.21531 0.93919 0.81175 1.05524 1.57530 1.81441 1.22251 1.21045 1.21739 1.00396 0.95199 0.83372 1.21655 0.94268 1.01664 0.97623 1.22550 1.04229 0.99532 0.95945 1.18262 0.84957 0.80453 0.83828 1.90609 1.55865 1.45421 1.69472 1.90623 1.80204 1.62448 1.29095 1.02844 0.73351 0.73906 0.73119 1.93686 1.56732 1.57814 1.83202 1.93606 1.81678 1.55437 1.62218 1.32326 1.25054 1.06638 1.10984 1.21240 0.86538 1.00540 0.90669 1.21854 0.98458 0.90939 1.02890 1.27495 0.61486 0.83650 0.91923 1.99976 1.17911 1.93737 1.98444 1.99932 1.91351 1.62152 1.52399 1.99918 1.95501 1.55901 1.66001 1.99938 1.85368 1.47289 1.94158 1.99940 1.85085 1.56696 1.69974 1.22032 0.90216 1.04985 0.96675 1.21355 0.91686 0.91637 0.94101 0.91601 0.93284 0.90806 0.88546 0.88665 0.90326 0.89987 0.91431 0.91118 0.92181 0.92380 0.79348 0.79667 0.79484 0.79125 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 671. 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 -0.89 10.24 37.16 0.38 -0.51 16 2 C 0.10 0.78 6.40 -4.04 -0.03 0.75 16 3 N -0.98 -9.42 2.78 -114.38 -0.32 -9.74 16 4 C 0.12 1.37 5.35 -4.04 -0.02 1.35 16 5 C -0.11 -2.12 4.82 -26.73 -0.13 -2.25 16 6 C -0.18 -4.19 5.78 -27.88 -0.16 -4.36 16 7 C 0.49 15.80 8.06 36.01 0.29 16.09 16 8 O -0.70 -24.32 16.88 -20.22 -0.34 -24.66 16 9 O -0.71 -25.44 18.00 -20.22 -0.36 -25.81 16 10 S 2.68 26.09 5.65 -107.50 -0.61 25.48 16 11 O -0.92 -12.26 16.25 -57.17 -0.93 -13.18 16 12 O -0.94 -10.46 15.84 -57.17 -0.91 -11.37 16 13 C -0.67 -4.02 5.97 -39.58 -0.24 -4.26 16 14 C 0.03 0.12 8.40 -39.58 -0.33 -0.21 16 15 C -0.12 -0.62 8.62 -39.58 -0.34 -0.96 16 16 C 0.36 2.78 4.82 -39.58 -0.19 2.58 16 17 F -0.10 -1.61 16.66 2.25 0.04 -1.57 16 18 F -0.06 -0.71 15.31 2.25 0.03 -0.67 16 19 F -0.18 -2.39 15.32 2.25 0.03 -2.36 16 20 F -0.27 -4.00 15.32 2.25 0.03 -3.97 16 21 F -0.12 -1.39 15.31 2.25 0.03 -1.35 16 22 C -0.12 -0.70 8.62 -39.58 -0.34 -1.04 16 23 C 0.03 0.16 9.52 -39.59 -0.38 -0.22 16 24 H 0.06 0.35 8.14 -51.93 -0.42 -0.07 16 25 H 0.05 0.17 6.98 -51.93 -0.36 -0.19 16 26 H 0.07 0.30 8.14 -51.93 -0.42 -0.13 16 27 H 0.10 0.78 8.11 -51.93 -0.42 0.36 16 28 H 0.10 0.66 6.91 -51.93 -0.36 0.30 16 29 H 0.08 0.78 7.61 -51.93 -0.40 0.38 16 30 H 0.08 0.79 8.11 -51.93 -0.42 0.36 16 31 H 0.07 1.31 8.10 -51.93 -0.42 0.89 16 32 H 0.07 1.49 8.10 -51.93 -0.42 1.07 16 33 H 0.06 1.28 8.14 -51.93 -0.42 0.86 16 34 H 0.06 1.20 8.14 -51.93 -0.42 0.78 16 35 H 0.19 0.33 7.62 -52.49 -0.40 -0.07 16 36 H 0.19 0.65 7.40 -52.49 -0.39 0.26 16 37 H 0.19 0.88 7.40 -52.48 -0.39 0.49 16 38 H 0.19 0.66 7.62 -52.48 -0.40 0.26 16 LS Contribution 356.44 15.07 5.37 5.37 Total: -1.00 -45.85 356.44 -5.47 -51.32 By element: Atomic # 1 Polarization: 11.62 SS G_CDS: -6.07 Total: 5.55 kcal Atomic # 6 Polarization: 8.45 SS G_CDS: -1.49 Total: 6.96 kcal Atomic # 7 Polarization: -9.42 SS G_CDS: -0.32 Total: -9.74 kcal Atomic # 8 Polarization: -72.48 SS G_CDS: -2.54 Total: -75.02 kcal Atomic # 9 Polarization: -10.10 SS G_CDS: 0.18 Total: -9.92 kcal Atomic # 16 Polarization: 26.09 SS G_CDS: -0.61 Total: 25.48 kcal Total LS contribution 5.37 Total: 5.37 kcal Total: -45.85 -5.47 -51.32 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. REAL300017130035.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 253.765 kcal (2) G-P(sol) polarization free energy of solvation -45.850 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 207.915 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.473 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.323 kcal (6) G-S(sol) free energy of system = (1) + (5) 202.442 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 33.46 seconds