Wall clock time and date at job start Wed Jan 15 2020 13:30:58 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 1.22203 * 1 3 3 O 1.22193 * 119.99833 * 2 1 4 4 C 1.48293 * 119.99965 * 179.73053 * 2 1 3 5 5 C 1.39086 * 120.51353 * 180.27657 * 4 2 1 6 6 C 1.39987 * 118.17341 * 179.97438 * 5 4 2 7 7 N 1.38489 * 120.51876 * 180.02562 * 6 5 4 8 8 C 1.46501 * 119.99693 * 0.02562 * 7 6 5 9 9 C 1.50705 * 109.46674 * 179.97438 * 8 7 6 10 10 C 1.38214 * 119.99582 * 270.27232 * 9 8 7 11 11 C 1.38263 * 119.99518 * 180.02562 * 10 9 8 12 12 C 1.38211 * 120.00122 * 359.97329 * 11 10 9 13 13 C 1.38263 * 120.00135 * 359.97438 * 12 11 10 14 Xx 1.80996 * 119.99902 * 179.97438 * 13 12 11 15 14 F 9.08908 * 150.53058 * 292.49227 * 5 1 2 16 15 F 1.60990 * 90.00194 * 314.99708 * 14 13 12 17 16 F 1.61001 * 89.99942 * 134.99981 * 14 13 12 18 17 F 1.60993 * 90.00320 * 44.99996 * 14 13 12 19 18 F 1.61000 * 89.99816 * 224.99595 * 14 13 12 20 19 C 1.38217 * 119.99533 * 359.80990 * 13 12 11 21 20 N 1.32771 * 118.96668 * 0.02562 * 6 5 4 22 21 C 1.31890 * 120.91971 * 0.02562 * 21 6 5 23 22 N 1.31494 * 122.03566 * 359.72918 * 22 21 6 24 23 H 1.07999 * 120.91224 * 359.95539 * 5 4 2 25 24 H 0.96999 * 120.00051 * 180.02562 * 7 6 5 26 25 H 1.08996 * 109.47059 * 299.99914 * 8 7 6 27 26 H 1.08994 * 109.47095 * 60.00500 * 8 7 6 28 27 H 1.07996 * 120.00652 * 359.97438 * 10 9 8 29 28 H 1.07998 * 119.99698 * 179.97438 * 11 10 9 30 29 H 1.07997 * 119.99980 * 179.97438 * 12 11 10 31 30 H 1.07997 * 119.99379 * 180.02562 * 20 13 12 32 31 H 1.08001 * 118.98378 * 180.02562 * 22 21 6 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 1.2220 0.0000 0.0000 3 8 1.8330 1.0582 0.0000 4 6 1.9635 -1.2842 0.0060 5 6 3.3543 -1.2967 0.0119 6 6 4.0041 -2.5366 0.0180 7 7 5.3873 -2.6056 0.0245 8 6 6.1821 -1.3750 0.0256 9 6 7.6481 -1.7239 0.0337 10 6 8.3131 -1.8867 1.2344 11 6 9.6582 -2.2063 1.2418 12 6 10.3378 -2.3636 0.0486 13 6 9.6723 -2.2018 -1.1525 14 9 11.3519 -2.5924 -4.1077 15 9 11.7806 -1.5277 -2.1367 16 9 9.3442 -3.2866 -3.2934 17 9 11.2561 -3.7433 -2.1444 18 9 9.8687 -1.0711 -3.2857 19 6 8.3266 -1.8867 -1.1599 20 7 3.2738 -3.6454 0.0175 21 6 1.9561 -3.5889 0.0108 22 7 1.3069 -2.4454 0.0097 23 1 3.9174 -0.3751 0.0114 24 1 5.8298 -3.4688 0.0283 25 1 5.9517 -0.7929 -0.8667 26 1 5.9435 -0.7892 0.9133 27 1 7.7822 -1.7634 2.1668 28 1 10.1779 -2.3331 2.1800 29 1 11.3886 -2.6129 0.0544 30 1 7.8067 -1.7608 -2.0981 31 1 1.3928 -4.5104 0.0110 RHF calculation, no. of doubly occupied orbitals= 60 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300011087083.mol2 32 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 13:30:58 Heat of formation + Delta-G solvation = 295.397799 kcal Electronic energy + Delta-G solvation = -28112.759816 eV Core-core repulsion = 22789.117556 eV Total energy + Delta-G solvation = -5323.642260 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 322.071 amu Computer time = 17.15 seconds Orbital eigenvalues (eV) -44.62021 -44.33796 -43.98208 -43.76169 -43.50309 -41.91783 -41.22175 -39.43594 -37.61586 -35.09164 -34.35946 -33.23744 -32.47102 -31.29314 -27.65424 -26.00049 -24.46990 -23.96483 -22.55528 -21.28300 -19.16579 -18.27324 -18.08748 -17.29219 -16.48627 -16.36876 -16.33582 -16.30452 -15.68241 -15.38305 -15.36335 -15.28545 -15.21250 -15.13979 -14.92304 -14.79742 -14.50699 -14.43576 -14.24066 -14.17684 -14.05882 -13.98406 -13.58528 -13.40536 -13.20897 -13.17752 -12.74935 -12.56623 -12.14774 -12.08594 -11.71012 -11.13247 -10.83954 -10.78532 -10.75120 -10.64081 -10.52184 -10.39212 -9.69025 -9.23971 -5.31067 -4.84947 -3.03187 -0.71711 -0.56237 -0.12689 0.34323 1.66251 2.16132 2.62823 2.66612 2.89785 3.27484 3.32549 3.42172 3.44410 3.50758 3.62481 3.76688 3.79640 4.22537 4.24174 4.34069 4.46109 4.54362 4.57410 4.74184 4.76660 4.91786 5.10289 5.20439 5.69466 6.11603 6.57230 7.30559 7.69958 8.15775 Molecular weight = 322.07amu Principal moments of inertia in cm(-1) A = 0.019310 B = 0.002944 C = 0.002913 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1449.712669 B = 9509.520219 C = 9610.185439 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.702 6.702 2 C 0.515 3.485 3 O -0.702 6.702 4 C 0.112 3.888 5 C -0.244 4.244 6 C 0.437 3.563 7 N -0.695 5.695 8 C 0.157 3.843 9 C -0.042 4.042 10 C -0.055 4.055 11 C -0.031 4.031 12 C -0.100 4.100 13 C 0.344 3.656 14 F -0.080 7.080 15 F -0.196 7.196 16 F -0.268 7.268 17 F -0.211 7.211 18 F -0.122 7.122 19 C -0.106 4.106 20 N -0.577 5.577 21 C 0.320 3.680 22 N -0.560 5.560 23 H 0.154 0.846 24 H 0.419 0.581 25 H 0.084 0.916 26 H 0.120 0.880 27 H 0.208 0.792 28 H 0.232 0.768 29 H 0.189 0.811 30 H 0.167 0.833 31 H 0.230 0.770 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 25.824 -9.012 9.056 28.811 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 -0.617 6.617 2 C 0.352 3.648 3 O -0.619 6.619 4 C -0.029 4.029 5 C -0.272 4.272 6 C 0.190 3.810 7 N -0.331 5.331 8 C 0.034 3.966 9 C -0.043 4.043 10 C -0.072 4.072 11 C -0.047 4.047 12 C -0.118 4.118 13 C 0.340 3.660 14 F -0.080 7.080 15 F -0.195 7.195 16 F -0.266 7.266 17 F -0.209 7.209 18 F -0.121 7.121 19 C -0.124 4.124 20 N -0.303 5.303 21 C 0.031 3.969 22 N -0.281 5.281 23 H 0.172 0.828 24 H 0.258 0.742 25 H 0.103 0.897 26 H 0.138 0.862 27 H 0.225 0.775 28 H 0.249 0.751 29 H 0.206 0.794 30 H 0.184 0.816 31 H 0.246 0.754 Dipole moment (debyes) X Y Z Total from point charges 25.128 -9.195 9.084 28.258 hybrid contribution 0.994 0.267 -2.048 2.293 sum 26.122 -8.928 7.036 28.488 Atomic orbital electron populations 1.90688 1.19111 1.90751 1.61130 1.17126 0.85799 0.85398 0.76522 1.90666 1.74137 1.34142 1.62925 1.23649 0.93085 0.95721 0.90484 1.22367 0.94855 0.99425 1.10524 1.18449 0.86748 0.88245 0.87523 1.44168 0.99351 1.09980 1.79573 1.20622 0.83442 0.86381 1.06143 1.19754 0.94892 1.01209 0.88398 1.22345 0.94630 0.90977 0.99255 1.22137 0.93201 0.95081 0.94293 1.22417 1.05868 0.99329 0.84154 1.27337 0.81912 1.10621 0.46151 1.99964 1.90825 1.85827 1.31366 1.99933 1.52927 1.91913 1.74705 1.99926 1.86587 1.47575 1.92526 1.99913 1.97092 1.80139 1.43781 1.99949 1.44589 1.82096 1.85494 1.21793 0.88746 0.99611 1.02267 1.67897 1.08842 1.30315 1.23246 1.25403 0.86578 0.96447 0.88499 1.68474 1.42745 0.98897 1.18022 0.82798 0.74243 0.89747 0.86185 0.77546 0.75149 0.79365 0.81560 0.75404 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 454. 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 -0.70 -51.73 17.82 18.11 0.32 -51.40 16 2 C 0.52 34.20 8.06 70.50 0.57 34.76 16 3 O -0.70 -48.03 17.31 18.14 0.31 -47.72 16 4 C 0.11 5.85 6.78 41.79 0.28 6.13 16 5 C -0.24 -9.61 8.94 22.90 0.20 -9.40 16 6 C 0.44 13.05 7.71 133.34 1.03 14.08 16 7 N -0.69 -11.91 5.70 -348.21 -1.98 -13.89 16 8 C 0.16 1.69 5.05 85.63 0.43 2.12 16 9 C -0.04 -0.21 5.25 -19.87 -0.10 -0.31 16 10 C -0.05 0.17 9.70 22.27 0.22 0.38 16 11 C -0.03 0.15 10.05 22.27 0.22 0.37 16 12 C -0.10 -0.44 8.62 22.27 0.19 -0.25 16 13 C 0.34 4.90 4.82 22.27 0.11 5.01 16 14 F -0.08 -2.87 16.68 44.97 0.75 -2.12 16 15 F -0.20 -5.36 15.32 44.97 0.69 -4.67 16 16 F -0.27 -8.86 15.30 44.97 0.69 -8.17 16 17 F -0.21 -6.14 15.31 44.97 0.69 -5.45 16 18 F -0.12 -3.62 15.32 44.97 0.69 -2.93 16 19 C -0.11 -1.21 8.28 22.27 0.18 -1.02 16 20 N -0.58 -18.31 10.45 -197.62 -2.07 -20.38 16 21 C 0.32 11.39 12.27 180.95 2.22 13.61 16 22 N -0.56 -26.94 10.21 -189.50 -1.94 -28.88 16 23 H 0.15 5.63 6.55 -2.91 -0.02 5.62 16 24 H 0.42 5.55 8.59 -92.71 -0.80 4.76 16 25 H 0.08 1.14 7.92 -2.39 -0.02 1.12 16 26 H 0.12 0.96 7.92 -2.39 -0.02 0.94 16 27 H 0.21 -1.86 8.06 -2.91 -0.02 -1.88 16 28 H 0.23 -3.24 8.06 -2.91 -0.02 -3.26 16 29 H 0.19 0.67 7.40 -2.91 -0.02 0.64 16 30 H 0.17 2.49 7.40 -2.91 -0.02 2.47 16 31 H 0.23 5.92 8.06 -2.91 -0.02 5.90 16 Total: -1.00 -106.57 304.91 2.74 -103.83 By element: Atomic # 1 Polarization: 17.27 SS G_CDS: -0.97 Total: 16.30 kcal Atomic # 6 Polarization: 59.93 SS G_CDS: 5.56 Total: 65.49 kcal Atomic # 7 Polarization: -57.16 SS G_CDS: -5.99 Total: -63.15 kcal Atomic # 8 Polarization: -99.76 SS G_CDS: 0.64 Total: -99.12 kcal Atomic # 9 Polarization: -26.85 SS G_CDS: 3.50 Total: -23.35 kcal Total: -106.57 2.74 -103.83 kcal The number of atoms in the molecule is 31 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. REAL300011087083.mol2 32 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 399.226 kcal (2) G-P(sol) polarization free energy of solvation -106.573 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 292.653 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.745 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -103.828 kcal (6) G-S(sol) free energy of system = (1) + (5) 295.398 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.16 seconds