Wall clock time and date at job start Wed Jan 15 2020 13:20:10 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 1.22393 * 1 3 3 O 1.22391 * 119.99904 * 2 1 4 4 C 1.46932 * 120.00035 * 179.73133 * 2 1 3 5 5 C 1.36136 * 126.42941 * 180.28361 * 4 2 1 6 6 O 1.34427 * 107.11164 * 180.02562 * 5 4 2 7 7 C 1.34300 * 108.29520 * 0.02562 * 6 5 4 8 8 N 1.38065 * 125.44299 * 179.97438 * 7 6 5 9 9 C 1.46497 * 120.00063 * 359.97438 * 8 7 6 10 10 C 1.50705 * 109.47277 * 179.97438 * 9 8 7 11 11 C 1.38213 * 119.99908 * 270.27104 * 10 9 8 12 12 C 1.38261 * 119.99904 * 180.02562 * 11 10 9 13 13 C 1.38219 * 119.99469 * 359.97438 * 12 11 10 14 14 C 1.38251 * 120.00424 * 359.97438 * 13 12 11 15 Xx 1.81000 * 119.99931 * 179.97438 * 14 13 12 16 15 F 9.13555 * 112.74610 * 209.86651 * 6 1 2 17 16 F 1.61000 * 89.99966 * 315.00274 * 15 14 13 18 17 F 1.61000 * 90.00034 * 135.00274 * 15 14 13 19 18 F 1.60992 * 89.99999 * 45.00222 * 15 14 13 20 19 F 1.61001 * 89.99947 * 225.00395 * 15 14 13 21 20 C 1.38209 * 120.00071 * 359.81673 * 14 13 12 22 21 N 1.30723 * 109.11478 * 359.72299 * 7 6 5 23 22 H 1.08006 * 126.44834 * 359.97438 * 5 4 2 24 23 H 0.97004 * 120.00538 * 179.97438 * 8 7 6 25 24 H 1.09002 * 109.47224 * 299.99956 * 9 8 7 26 25 H 1.09009 * 109.47065 * 59.99931 * 9 8 7 27 26 H 1.07994 * 119.99952 * 359.97438 * 11 10 9 28 27 H 1.07997 * 119.99841 * 179.97438 * 12 11 10 29 28 H 1.08005 * 119.99193 * 179.97438 * 13 12 11 30 29 H 1.08002 * 120.00241 * 179.97438 * 21 14 13 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 1.2239 0.0000 0.0000 3 8 1.8359 1.0599 0.0000 4 6 1.9586 -1.2725 0.0060 5 6 3.3114 -1.4249 0.0121 6 8 3.5606 -2.7458 0.0155 7 6 2.3857 -3.3965 0.0110 8 7 2.2303 -4.7684 0.0121 9 6 3.4084 -5.6390 0.0180 10 6 2.9680 -7.0803 0.0186 11 6 2.7560 -7.7376 1.2158 12 6 2.3525 -9.0600 1.2164 13 6 2.1606 -9.7244 0.0197 14 6 2.3716 -9.0666 -1.1779 15 9 1.8959 -10.7120 -4.1350 16 9 2.9182 -11.2099 -2.1654 17 9 1.3236 -8.6639 -3.3244 18 9 0.7402 -10.5470 -2.1852 19 9 3.5017 -9.3269 -3.3046 20 6 2.7708 -7.7434 -1.1785 21 7 1.4128 -2.5234 0.0109 22 1 4.0463 -0.6334 0.0131 23 1 1.3410 -5.1558 0.0089 24 1 4.0097 -5.4429 -0.8698 25 1 4.0024 -5.4406 0.9103 26 1 2.9064 -7.2185 2.1508 27 1 2.1872 -9.5737 2.1519 28 1 1.8457 -10.7576 0.0202 29 1 2.9361 -7.2296 -2.1139 RHF calculation, no. of doubly occupied orbitals= 58 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). 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=WATER REAL300011087074.mol2 30 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:20:10 Heat of formation + Delta-G solvation = 265.316729 kcal Electronic energy + Delta-G solvation = -26772.551302 eV Core-core repulsion = 21478.112107 eV Total energy + Delta-G solvation = -5294.439194 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 311.059 amu Computer time = 7.96 seconds Orbital eigenvalues (eV) -44.37545 -44.23332 -44.17325 -44.07635 -44.01199 -43.52250 -41.26870 -39.44332 -37.37500 -35.45422 -34.92822 -33.32067 -32.43751 -30.07400 -27.17247 -24.96051 -24.00402 -22.78746 -22.64752 -20.66073 -18.84850 -18.29020 -17.84276 -17.43270 -17.17871 -16.74082 -16.10628 -15.80624 -15.63427 -15.53482 -15.22431 -15.19330 -14.97379 -14.80766 -14.62876 -14.57135 -14.24185 -14.15314 -14.10313 -14.03593 -13.99435 -13.89401 -13.60192 -13.59222 -13.31289 -12.80252 -12.36171 -12.27348 -11.91647 -11.41452 -11.39778 -11.07632 -10.78553 -10.74383 -10.50706 -10.37456 -10.05585 -8.88053 -5.24515 -4.78415 -3.09266 -0.71958 -0.55959 0.54608 1.12963 1.60955 1.88875 2.41732 2.66859 2.91287 3.30801 3.45020 3.45796 3.63718 3.78851 3.87425 4.13722 4.24857 4.34460 4.44090 4.57297 4.61995 4.75467 4.80564 4.92844 5.12279 5.17527 5.72535 6.17086 7.00585 7.75102 8.21916 Molecular weight = 311.06amu Principal moments of inertia in cm(-1) A = 0.022469 B = 0.003051 C = 0.002916 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1245.883748 B = 9174.281774 C = 9599.668442 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.717 6.717 2 C 0.540 3.460 3 O -0.714 6.714 4 C -0.088 4.088 5 C -0.036 4.036 6 O -0.209 6.209 7 C 0.445 3.555 8 N -0.670 5.670 9 C 0.166 3.834 10 C -0.043 4.043 11 C -0.053 4.053 12 C -0.029 4.029 13 C -0.098 4.098 14 C 0.319 3.681 15 F -0.220 7.220 16 F -0.152 7.152 17 F -0.170 7.170 18 F -0.156 7.156 19 F -0.165 7.165 20 C -0.103 4.103 21 N -0.546 5.546 22 H 0.249 0.751 23 H 0.435 0.565 24 H 0.089 0.911 25 H 0.127 0.873 26 H 0.210 0.790 27 H 0.232 0.768 28 H 0.189 0.811 29 H 0.169 0.831 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.774 -28.618 9.887 32.487 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 -0.633 6.633 2 C 0.378 3.622 3 O -0.631 6.631 4 C -0.206 4.206 5 C -0.108 4.108 6 O -0.097 6.097 7 C 0.144 3.856 8 N -0.325 5.325 9 C 0.044 3.956 10 C -0.044 4.044 11 C -0.070 4.070 12 C -0.046 4.046 13 C -0.116 4.116 14 C 0.315 3.685 15 F -0.220 7.220 16 F -0.151 7.151 17 F -0.168 7.168 18 F -0.155 7.155 19 F -0.163 7.163 20 C -0.121 4.121 21 N -0.287 5.287 22 H 0.265 0.735 23 H 0.277 0.723 24 H 0.108 0.892 25 H 0.145 0.855 26 H 0.227 0.773 27 H 0.248 0.752 28 H 0.205 0.795 29 H 0.186 0.814 Dipole moment (debyes) X Y Z Total from point charges 11.166 -28.378 9.915 32.068 hybrid contribution -0.095 -0.449 -2.066 2.116 sum 11.072 -28.827 7.849 31.862 Atomic orbital electron populations 1.90701 1.19344 1.91089 1.62214 1.16237 0.85484 0.84760 0.75711 1.90710 1.74286 1.34369 1.63774 1.23778 0.94118 0.94745 1.07962 1.25221 0.97086 0.81332 1.07159 1.84132 1.33325 1.18592 1.73607 1.21900 0.78737 0.88475 0.96514 1.43150 1.11112 0.94553 1.83696 1.20639 0.86407 0.81937 1.06646 1.19768 1.01207 0.95215 0.88180 1.22370 0.90859 0.94366 0.99420 1.22155 0.94948 0.93469 0.93996 1.22401 0.99541 1.05598 0.84051 1.27661 1.11113 0.83304 0.46470 2.00000 1.95279 1.50917 1.75817 1.99917 1.99737 1.54624 1.60786 1.99923 1.99382 1.25924 1.91608 1.99917 1.82665 1.71867 1.61072 1.99922 1.78863 1.45985 1.91566 1.21770 0.98946 0.89219 1.02125 1.71209 1.30645 0.99124 1.27699 0.73533 0.72277 0.89230 0.85493 0.77313 0.75177 0.79454 0.81423 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 245. 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 -0.72 -55.10 18.00 17.46 0.31 -54.78 15 2 C 0.54 37.53 8.04 70.10 0.56 38.09 15 3 O -0.71 -51.34 17.79 17.47 0.31 -51.03 15 4 C -0.09 -4.80 7.00 40.21 0.28 -4.52 15 5 C -0.04 -1.45 11.93 67.33 0.80 -0.64 15 6 O -0.21 -6.67 10.42 -3.66 -0.04 -6.71 15 7 C 0.44 14.55 8.95 179.21 1.60 16.16 15 8 N -0.67 -11.94 5.68 -465.47 -2.65 -14.58 15 9 C 0.17 1.09 6.16 85.64 0.53 1.62 15 10 C -0.04 -0.09 5.25 -19.86 -0.10 -0.20 15 11 C -0.05 0.29 9.70 22.27 0.22 0.50 15 12 C -0.03 0.20 10.05 22.27 0.22 0.42 15 13 C -0.10 -0.26 8.62 22.27 0.19 -0.07 15 14 C 0.32 3.97 4.82 22.27 0.11 4.07 15 15 F -0.22 -8.66 16.64 44.97 0.75 -7.92 15 16 F -0.15 -4.06 15.31 44.97 0.69 -3.37 15 17 F -0.17 -5.40 15.31 44.97 0.69 -4.71 15 18 F -0.16 -4.39 15.30 44.97 0.69 -3.71 15 19 F -0.16 -4.91 15.32 44.97 0.69 -4.22 15 20 C -0.10 -0.92 8.28 22.27 0.18 -0.74 15 21 N -0.55 -26.06 11.41 -303.21 -3.46 -29.52 15 22 H 0.25 8.50 8.06 -2.91 -0.02 8.47 15 23 H 0.44 6.90 8.59 -92.71 -0.80 6.11 15 24 H 0.09 0.67 8.09 -2.39 -0.02 0.65 15 25 H 0.13 0.22 8.09 -2.38 -0.02 0.20 15 26 H 0.21 -2.44 8.06 -2.91 -0.02 -2.46 15 27 H 0.23 -3.60 8.06 -2.91 -0.02 -3.62 15 28 H 0.19 0.31 7.40 -2.91 -0.02 0.29 15 29 H 0.17 2.05 7.40 -2.91 -0.02 2.03 15 Total: -1.00 -115.82 293.71 1.63 -114.19 By element: Atomic # 1 Polarization: 12.61 SS G_CDS: -0.95 Total: 11.66 kcal Atomic # 6 Polarization: 50.10 SS G_CDS: 4.60 Total: 54.70 kcal Atomic # 7 Polarization: -38.00 SS G_CDS: -6.11 Total: -44.11 kcal Atomic # 8 Polarization: -113.11 SS G_CDS: 0.59 Total: -112.53 kcal Atomic # 9 Polarization: -27.42 SS G_CDS: 3.50 Total: -23.92 kcal Total: -115.82 1.63 -114.19 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300011087074.mol2 30 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 379.503 kcal (2) G-P(sol) polarization free energy of solvation -115.821 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 263.683 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.634 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -114.187 kcal (6) G-S(sol) free energy of system = (1) + (5) 265.317 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.96 seconds