Wall clock time and date at job start Mon Jan 13 2020 19:25:00 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 C 2 2 N 1.46499 * 1 3 3 C 1.34777 * 120.00225 * 2 1 4 4 O 1.21564 * 120.00044 * 184.23048 * 3 2 1 5 5 C 1.47819 * 119.99693 * 4.23866 * 3 2 1 6 6 C 1.39587 * 120.14252 * 138.61809 * 5 3 2 7 7 C 1.37961 * 119.84843 * 179.97438 * 6 5 3 8 8 C 1.38365 * 120.14362 * 0.02562 * 7 6 5 9 Xx 1.81002 * 119.85065 * 179.97438 * 8 7 6 10 9 F 8.42266 * 68.09105 * 3.58611 * 2 1 3 11 10 F 1.60997 * 90.00124 * 134.99725 * 9 8 7 12 11 F 1.61008 * 89.99744 * 314.99995 * 9 8 7 13 12 F 1.60994 * 89.99925 * 225.00261 * 9 8 7 14 13 F 1.61002 * 89.99943 * 44.99858 * 9 8 7 15 14 C 1.38356 * 120.29492 * 359.97438 * 8 7 6 16 15 C 1.37953 * 120.15227 * 359.78367 * 15 8 7 17 16 C 1.39950 * 119.99962 * 180.02562 * 2 1 3 18 17 N 1.32520 * 126.60623 * 180.31409 * 17 2 1 19 18 N 1.28931 * 107.59310 * 179.97438 * 18 17 2 20 19 N 1.28757 * 109.01249 * 359.97438 * 19 18 17 21 20 N 1.28938 * 109.01481 * 359.75043 * 20 19 18 22 21 H 1.09001 * 109.47176 * 84.76577 * 1 2 3 23 22 H 1.09005 * 109.47241 * 204.76208 * 1 2 3 24 23 H 1.08994 * 109.46873 * 324.76358 * 1 2 3 25 24 H 1.07992 * 120.07874 * 359.95246 * 6 5 3 26 25 H 1.07996 * 119.92540 * 179.97438 * 7 6 5 27 26 H 1.08005 * 119.92488 * 180.02562 * 15 8 7 28 27 H 1.07994 * 120.08125 * 180.02562 * 16 15 8 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 7 1.4650 0.0000 0.0000 3 6 2.1389 1.1672 0.0000 4 8 3.3521 1.1686 -0.0777 5 6 1.4028 2.4456 0.0946 6 6 1.8882 3.4758 0.9018 7 6 1.1966 4.6666 0.9853 8 6 0.0241 4.8406 0.2714 9 9 -1.6778 7.7991 0.4888 10 9 -1.0679 6.4146 -1.2113 11 9 -0.6865 6.3974 1.9860 12 9 -2.2602 5.5977 0.5480 13 9 0.5059 7.2143 0.2266 14 6 -0.4623 3.8235 -0.5305 15 6 0.2220 2.6296 -0.6268 16 6 2.1647 -1.2120 -0.0005 17 7 3.4811 -1.3645 0.0052 18 7 3.7268 -2.6302 0.0029 19 7 2.6118 -3.2739 -0.0036 20 7 1.6384 -2.4283 -0.0001 21 1 -0.3633 0.0938 -1.0234 22 1 -0.3634 -0.9332 0.4305 23 1 -0.3633 0.8393 0.5929 24 1 2.8027 3.3409 1.4601 25 1 1.5707 5.4643 1.6097 26 1 -1.3779 3.9660 -1.0854 27 1 -0.1585 1.8366 -1.2533 RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300019825947.mol2 28 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 19:25:00 Heat of formation + Delta-G solvation = 422.124067 kcal Electronic energy + Delta-G solvation = -25524.038864 eV Core-core repulsion = 20521.948378 eV Total energy + Delta-G solvation = -5002.090486 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 296.062 amu Computer time = 11.91 seconds Orbital eigenvalues (eV) -44.56907 -44.33573 -43.82464 -43.72646 -43.52272 -43.50180 -41.95342 -39.94551 -36.98880 -33.20888 -33.04362 -32.89931 -30.92424 -28.08179 -25.61536 -24.48703 -23.41058 -22.64582 -21.02919 -18.63313 -18.26455 -17.47109 -16.93334 -16.77947 -16.30735 -15.84669 -15.44161 -15.31042 -15.14250 -15.04451 -14.80767 -14.54826 -14.38726 -14.27072 -14.17970 -14.09883 -13.97262 -13.68049 -13.52681 -13.39474 -13.32198 -13.14749 -12.77778 -12.58290 -12.47937 -12.06857 -11.55933 -11.50003 -11.34621 -11.07763 -10.90793 -10.84146 -10.80139 -10.65299 -9.16430 -5.22945 -4.81972 -3.17492 -1.13772 -0.55082 1.05843 1.36975 1.82975 2.04546 2.39633 2.59197 2.85458 2.89723 3.28685 3.30362 3.99578 4.02999 4.14273 4.26992 4.36199 4.41661 4.52176 4.65713 4.70689 4.77107 4.96616 5.50503 5.82523 6.13354 6.24430 6.89816 8.92624 Molecular weight = 296.06amu Principal moments of inertia in cm(-1) A = 0.037564 B = 0.003841 C = 0.003679 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 745.223626 B = 7288.364749 C = 7608.975593 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.061 3.939 2 N -0.503 5.503 3 C 0.550 3.450 4 O -0.521 6.521 5 C -0.097 4.097 6 C 0.005 3.995 7 C -0.101 4.101 8 C 0.376 3.624 9 F -0.068 7.068 10 F -0.216 7.216 11 F -0.253 7.253 12 F -0.200 7.200 13 F -0.117 7.117 14 C -0.098 4.098 15 C -0.016 4.016 16 C 0.281 3.719 17 N -0.390 5.390 18 N -0.210 5.210 19 N -0.199 5.199 20 N -0.400 5.400 21 H 0.101 0.899 22 H 0.077 0.923 23 H 0.119 0.881 24 H 0.199 0.801 25 H 0.200 0.800 26 H 0.206 0.794 27 H 0.215 0.785 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.790 15.866 -0.093 18.644 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 -0.080 4.080 2 N -0.236 5.236 3 C 0.336 3.664 4 O -0.394 6.394 5 C -0.100 4.100 6 C -0.013 4.013 7 C -0.118 4.118 8 C 0.371 3.629 9 F -0.068 7.068 10 F -0.214 7.214 11 F -0.251 7.251 12 F -0.199 7.199 13 F -0.116 7.116 14 C -0.115 4.115 15 C -0.034 4.034 16 C -0.088 4.088 17 N -0.257 5.257 18 N -0.203 5.203 19 N -0.192 5.192 20 N -0.269 5.269 21 H 0.119 0.881 22 H 0.096 0.904 23 H 0.137 0.863 24 H 0.216 0.784 25 H 0.217 0.783 26 H 0.223 0.777 27 H 0.231 0.769 Dipole moment (debyes) X Y Z Total from point charges -8.578 14.900 -0.132 17.193 hybrid contribution -0.902 1.590 0.158 1.835 sum -9.480 16.491 0.025 19.021 Atomic orbital electron populations 1.22658 0.74403 1.05964 1.04936 1.44383 1.08665 1.00126 1.70384 1.18491 0.87013 0.83101 0.77782 1.90959 1.14779 1.86376 1.47262 1.20124 0.96276 0.93634 0.99981 1.21496 0.98997 0.85084 0.95739 1.21825 0.90164 0.99413 1.00395 1.27608 0.81682 0.50233 1.03375 1.99965 1.99934 1.08131 1.98765 1.99930 1.64817 1.83333 1.73357 1.99926 1.90677 1.77677 1.56867 1.99912 1.94822 1.25586 1.99588 1.99949 1.97220 1.97986 1.16448 1.21900 1.04791 0.86052 0.98726 1.22138 0.90458 0.93413 0.97352 1.22981 0.88372 0.87956 1.09456 1.75116 1.13979 1.11692 1.24886 1.78039 1.22237 0.97844 1.22191 1.77934 0.93713 1.25885 1.21623 1.74716 1.27924 0.97486 1.26786 0.88089 0.90445 0.86316 0.78429 0.78303 0.77706 0.76868 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 437. 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 0.06 1.22 8.84 127.77 1.13 2.35 15 2 N -0.50 -17.22 3.10 -669.19 -2.07 -19.30 15 3 C 0.55 16.67 7.29 86.78 0.63 17.30 15 4 O -0.52 -21.53 15.71 -3.92 -0.06 -21.59 15 5 C -0.10 -1.51 5.14 -20.09 -0.10 -1.61 15 6 C 0.00 0.06 9.66 22.53 0.22 0.27 15 7 C -0.10 -1.11 8.60 22.23 0.19 -0.92 15 8 C 0.38 5.66 4.83 22.33 0.11 5.77 15 9 F -0.07 -2.25 16.66 44.97 0.75 -1.50 15 10 F -0.22 -5.86 15.29 44.97 0.69 -5.17 15 11 F -0.25 -7.27 15.30 44.97 0.69 -6.58 15 12 F -0.20 -5.55 15.30 44.97 0.69 -4.86 15 13 F -0.12 -3.06 15.30 44.97 0.69 -2.37 15 14 C -0.10 -0.89 8.60 22.23 0.19 -0.70 15 15 C -0.02 -0.14 7.64 22.53 0.17 0.04 15 16 C 0.28 14.14 8.40 260.68 2.19 16.33 15 17 N -0.39 -22.72 10.73 -58.74 -0.63 -23.35 15 18 N -0.21 -12.82 13.46 37.02 0.50 -12.32 15 19 N -0.20 -11.77 13.46 37.02 0.50 -11.27 15 20 N -0.40 -21.50 11.78 -58.74 -0.69 -22.19 15 21 H 0.10 1.30 6.84 -2.39 -0.02 1.28 15 22 H 0.08 1.92 7.58 -2.38 -0.02 1.90 15 23 H 0.12 1.26 6.02 -2.39 -0.01 1.25 15 24 H 0.20 1.95 8.06 -2.91 -0.02 1.93 15 25 H 0.20 1.74 7.38 -2.91 -0.02 1.72 15 26 H 0.21 1.28 7.38 -2.91 -0.02 1.26 15 27 H 0.21 0.73 5.53 -2.91 -0.02 0.71 15 Total: -1.00 -87.27 263.89 5.64 -81.63 By element: Atomic # 1 Polarization: 10.19 SS G_CDS: -0.13 Total: 10.06 kcal Atomic # 6 Polarization: 34.09 SS G_CDS: 4.73 Total: 38.82 kcal Atomic # 7 Polarization: -86.03 SS G_CDS: -2.40 Total: -88.43 kcal Atomic # 8 Polarization: -21.53 SS G_CDS: -0.06 Total: -21.59 kcal Atomic # 9 Polarization: -23.99 SS G_CDS: 3.50 Total: -20.49 kcal Total: -87.27 5.64 -81.63 kcal The number of atoms in the molecule is 27 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. REAL300019825947.mol2 28 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 503.755 kcal (2) G-P(sol) polarization free energy of solvation -87.269 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 416.487 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.637 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -81.631 kcal (6) G-S(sol) free energy of system = (1) + (5) 422.124 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.91 seconds