Wall clock time and date at job start Mon Jan 13 2020 20:15:57 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.09002 * 109.87735 * 49.29536 * 4 2 1 6 6 C 1.54327 * 109.88158 * 288.28205 * 4 2 1 7 7 C 1.55159 * 102.94508 * 218.39048 * 6 4 2 8 8 H 1.08997 * 111.00036 * 277.42605 * 7 6 4 9 9 F 1.39892 * 111.00303 * 153.61392 * 7 6 4 10 10 C 1.54908 * 101.58232 * 35.49785 * 7 6 4 11 11 N 1.47024 * 109.88915 * 170.31788 * 4 2 1 12 12 S 1.65601 * 125.81707 * 298.40115 * 11 4 2 13 13 O 1.42105 * 106.40433 * 23.40558 * 12 11 4 14 14 O 1.42099 * 106.40306 * 156.32825 * 12 11 4 15 15 C 1.76203 * 107.21737 * 269.86848 * 12 11 4 16 16 C 1.38204 * 120.00250 * 270.27202 * 15 12 11 17 17 C 1.38249 * 120.00334 * 180.02562 * 16 15 12 18 18 C 1.38217 * 119.99952 * 359.97424 * 17 16 15 19 19 C 1.38247 * 119.99965 * 359.97438 * 18 17 16 20 Xx 1.81001 * 120.00234 * 179.97438 * 19 18 17 21 20 F 7.93132 * 91.28793 * 238.78532 * 2 1 3 22 21 F 1.61003 * 89.99889 * 315.00038 * 20 19 18 23 22 F 1.61003 * 90.00209 * 134.99696 * 20 19 18 24 23 F 1.61001 * 89.99975 * 44.99681 * 20 19 18 25 24 F 1.61003 * 90.00261 * 224.99937 * 20 19 18 26 25 C 1.38217 * 120.00118 * 359.80877 * 19 18 17 27 26 H 1.09009 * 110.71797 * 336.75291 * 6 4 2 28 27 H 1.09007 * 110.71982 * 100.02257 * 6 4 2 29 28 H 1.09001 * 110.36262 * 81.83161 * 10 7 6 30 29 H 1.08991 * 110.37051 * 204.15420 * 10 7 6 31 30 H 1.08008 * 119.99486 * 359.97438 * 16 15 12 32 31 H 1.08001 * 120.00269 * 179.97438 * 17 16 15 33 32 H 1.07999 * 120.00008 * 179.97438 * 18 17 16 34 33 H 1.07997 * 119.99994 * 180.02562 * 26 19 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 1.5792 -1.9639 -0.7679 6 6 1.8410 -1.9806 1.3874 7 6 3.2504 -2.5893 1.6125 8 1 3.3464 -3.5498 1.1063 9 9 3.5303 -2.7145 2.9774 10 6 4.1591 -1.5214 0.9540 11 7 3.4031 -1.0577 -0.2275 12 16 4.0590 -0.3724 -1.5850 13 8 3.0265 0.3982 -2.1845 14 8 5.3103 0.1755 -1.1933 15 6 4.4188 -1.6815 -2.7082 16 6 5.6514 -2.3053 -2.6705 17 6 5.9339 -3.3321 -3.5521 18 6 4.9833 -3.7351 -4.4710 19 6 3.7499 -3.1118 -4.5082 20 9 1.3975 -4.1093 -6.7814 21 9 3.6306 -3.6673 -6.8630 22 9 1.3799 -3.6107 -4.5609 23 9 2.8218 -5.1789 -5.3647 24 9 2.1888 -2.0990 -6.0593 25 6 3.4659 -2.0883 -3.6237 26 1 1.6119 -1.2434 2.1570 27 1 1.0824 -2.7630 1.3632 28 1 4.3333 -0.6948 1.6429 29 1 5.1055 -1.9660 0.6466 30 1 6.3944 -1.9901 -1.9527 31 1 6.8973 -3.8193 -3.5229 32 1 5.2041 -4.5369 -5.1601 33 1 2.5022 -1.6017 -3.6525 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=WATER REAL300008233061.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 20:15:57 Heat of formation + Delta-G solvation = 165.210872 kcal Electronic energy + Delta-G solvation = -35104.034160 eV Core-core repulsion = 28988.846942 eV Total energy + Delta-G solvation = -6115.187218 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 366.042 amu Computer time = 21.74 seconds Orbital eigenvalues (eV) -48.93469 -43.71135 -41.13766 -40.77151 -40.64144 -40.22284 -40.14746 -40.05806 -39.99764 -39.45950 -38.58762 -38.00091 -33.29923 -32.96291 -32.04432 -31.83325 -26.12125 -24.76723 -23.83853 -23.54321 -23.39270 -21.47527 -20.07326 -19.97259 -18.96405 -18.85615 -18.45894 -18.26693 -17.52315 -17.38740 -16.73715 -16.44377 -16.15900 -15.94487 -15.72691 -15.38619 -14.89165 -14.62145 -14.28869 -14.19404 -14.08472 -14.02150 -13.80015 -13.70699 -13.64422 -13.37648 -12.93865 -12.47973 -12.36480 -11.83484 -11.74452 -11.68307 -11.32782 -10.96589 -10.91263 -10.86877 -10.81568 -10.42645 -10.20296 -10.15022 -9.70452 -9.65586 -9.34460 -9.33039 -9.27544 -8.23839 -5.66535 -2.74366 -2.36718 -1.05597 -0.86972 -0.16108 -0.13390 0.26252 0.45499 1.30298 1.49981 1.68805 2.06783 2.35485 2.50505 2.69552 2.78067 3.02233 3.32197 3.43930 3.53124 3.61861 3.80618 3.95228 3.97641 4.01466 4.18545 4.21923 4.34330 4.46985 4.51986 4.61320 4.67670 4.84877 5.28264 5.34639 Molecular weight = 366.04amu Principal moments of inertia in cm(-1) A = 0.011934 B = 0.004256 C = 0.004025 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2345.769485 B = 6577.366149 C = 6954.060615 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.299 6.299 2 C 0.539 3.461 3 O -0.314 6.314 4 C 0.190 3.810 5 H 0.319 0.681 6 C -0.158 4.158 7 C 0.106 3.894 8 H 0.172 0.828 9 F -0.173 7.173 10 C 0.010 3.990 11 N -0.739 5.739 12 S 2.681 3.319 13 O -0.913 6.913 14 O -0.847 6.847 15 C -0.652 4.652 16 C -0.004 4.004 17 C -0.067 4.067 18 C -0.095 4.095 19 C 0.402 3.598 20 F -0.354 7.354 21 F -0.590 7.590 22 F -0.563 7.563 23 F -0.557 7.557 24 F -0.594 7.594 25 C -0.057 4.057 26 H 0.182 0.818 27 H 0.208 0.792 28 H 0.204 0.796 29 H 0.214 0.786 30 H 0.252 0.748 31 H 0.228 0.772 32 H 0.125 0.875 33 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.424 13.415 53.576 57.343 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 -0.185 6.185 2 C 0.344 3.656 3 O -0.203 6.203 4 C 0.054 3.946 5 H 0.332 0.668 6 C -0.195 4.195 7 C 0.068 3.932 8 H 0.189 0.811 9 F -0.153 7.153 10 C -0.109 4.109 11 N -0.575 5.575 12 S 2.771 3.229 13 O -0.903 6.903 14 O -0.837 6.837 15 C -0.737 4.737 16 C -0.022 4.022 17 C -0.085 4.085 18 C -0.114 4.114 19 C 0.392 3.608 20 F -0.354 7.354 21 F -0.587 7.587 22 F -0.560 7.560 23 F -0.554 7.554 24 F -0.591 7.591 25 C -0.076 4.076 26 H 0.198 0.802 27 H 0.224 0.776 28 H 0.220 0.780 29 H 0.230 0.770 30 H 0.269 0.731 31 H 0.244 0.756 32 H 0.143 0.857 33 H 0.161 0.839 Dipole moment (debyes) X Y Z Total from point charges 15.240 15.048 53.367 57.504 hybrid contribution -1.958 -1.006 -2.971 3.697 sum 13.282 14.041 50.397 53.976 Atomic orbital electron populations 1.91430 1.08951 1.55203 1.62867 1.22021 0.87451 0.82274 0.73902 1.91389 1.62443 1.01180 1.65253 1.28893 0.79414 0.72802 1.13496 0.66834 1.24953 1.03867 1.02446 0.88247 1.23206 0.88375 1.02201 0.79435 0.81119 1.93019 1.93463 1.97130 1.31673 1.25594 0.98989 1.01733 0.84619 1.62747 1.16858 1.44828 1.33047 1.03634 0.74884 0.72420 0.71918 1.93826 1.58843 1.64210 1.73423 1.93779 1.38706 1.70954 1.80228 1.30479 1.02483 1.24569 1.16203 1.22050 0.92988 0.89576 0.97599 1.22055 0.98362 0.97535 0.90556 1.22379 0.89491 0.99925 0.99581 1.24943 0.70692 0.92630 0.72556 2.00000 1.72451 1.69640 1.93282 1.99882 1.72552 1.95870 1.90422 1.99870 1.84879 1.90809 1.80428 1.99879 1.81964 1.74877 1.98698 1.99881 1.94885 1.70822 1.93489 1.20924 1.01950 0.92802 0.91963 0.80153 0.77551 0.78015 0.76951 0.73145 0.75559 0.85703 0.83879 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 503. 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 -0.30 -1.57 18.00 19.05 0.34 -1.23 16 2 C 0.54 -0.47 6.40 71.23 0.46 -0.02 16 3 O -0.31 -1.37 15.53 25.35 0.39 -0.98 16 4 C 0.19 -2.27 3.55 44.59 0.16 -2.11 16 5 H 0.32 -4.56 8.14 -2.39 -0.02 -4.58 16 6 C -0.16 3.56 6.28 31.78 0.20 3.76 16 7 C 0.11 -2.41 4.86 31.99 0.16 -2.25 16 8 H 0.17 -4.41 8.14 -2.39 -0.02 -4.43 16 9 F -0.17 2.80 17.24 44.97 0.78 3.57 16 10 C 0.01 -0.22 6.81 86.79 0.59 0.37 16 11 N -0.74 7.88 3.08 -487.38 -1.50 6.38 16 12 S 2.68 15.02 5.61 -56.49 -0.32 14.70 16 13 O -0.91 -16.74 14.57 -119.81 -1.75 -18.48 16 14 O -0.85 -1.76 16.88 -128.00 -2.16 -3.92 16 15 C -0.65 -12.46 5.97 22.27 0.13 -12.32 16 16 C 0.00 -0.04 9.52 22.26 0.21 0.17 16 17 C -0.07 -1.44 10.05 22.27 0.22 -1.22 16 18 C -0.10 -4.73 8.62 22.27 0.19 -4.54 16 19 C 0.40 26.56 4.82 22.27 0.11 26.66 16 20 F -0.35 -41.35 16.66 44.97 0.75 -40.60 16 21 F -0.59 -63.23 15.32 44.97 0.69 -62.54 16 22 F -0.56 -54.83 15.30 44.97 0.69 -54.14 16 23 F -0.56 -56.92 15.31 44.97 0.69 -56.23 16 24 F -0.59 -62.45 15.32 44.97 0.69 -61.76 16 25 C -0.06 -2.58 8.10 22.27 0.18 -2.40 16 26 H 0.18 -4.68 7.84 -2.38 -0.02 -4.70 16 27 H 0.21 -5.51 8.14 -2.38 -0.02 -5.53 16 28 H 0.20 -5.62 8.14 -2.39 -0.02 -5.64 16 29 H 0.21 -6.27 8.14 -2.39 -0.02 -6.29 16 30 H 0.25 -2.08 7.62 -2.91 -0.02 -2.10 16 31 H 0.23 1.80 8.06 -2.91 -0.02 1.78 16 32 H 0.13 7.43 7.40 -2.91 -0.02 7.40 16 33 H 0.14 7.37 6.96 -2.91 -0.02 7.35 16 Total: -1.00 -287.60 322.38 1.70 -285.91 By element: Atomic # 1 Polarization: -16.55 SS G_CDS: -0.20 Total: -16.75 kcal Atomic # 6 Polarization: 3.49 SS G_CDS: 2.61 Total: 6.09 kcal Atomic # 7 Polarization: 7.88 SS G_CDS: -1.50 Total: 6.38 kcal Atomic # 8 Polarization: -21.45 SS G_CDS: -3.17 Total: -24.62 kcal Atomic # 9 Polarization: -275.99 SS G_CDS: 4.28 Total: -271.71 kcal Atomic # 16 Polarization: 15.02 SS G_CDS: -0.32 Total: 14.70 kcal Total: -287.60 1.70 -285.91 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. REAL300008233061.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 451.120 kcal (2) G-P(sol) polarization free energy of solvation -287.604 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 163.515 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.696 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -285.909 kcal (6) G-S(sol) free energy of system = (1) + (5) 165.211 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.74 seconds