Wall clock time and date at job start Mon Jan 13 2020 18:31:26 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 1.21553 * 1 3 3 N 1.34777 * 119.99924 * 2 1 4 4 C 1.38588 * 119.99659 * 359.97438 * 3 2 1 5 5 N 1.33163 * 126.71518 * 0.32096 * 4 3 2 6 6 N 1.28921 * 107.51077 * 179.97438 * 5 4 3 7 7 N 1.28706 * 109.20208 * 0.02562 * 6 5 4 8 8 N 1.28927 * 109.19693 * 359.74676 * 7 6 5 9 9 C 1.47792 * 120.00117 * 179.71972 * 2 1 3 10 10 C 1.39598 * 120.14961 * 180.27584 * 9 2 1 11 11 C 1.37951 * 119.85219 * 179.97438 * 10 9 2 12 12 C 1.38355 * 120.14740 * 0.02562 * 11 10 9 13 Xx 1.81006 * 119.85175 * 180.02562 * 12 11 10 14 13 F 7.66715 * 120.00019 * 179.69316 * 2 1 3 15 14 F 1.61002 * 89.99728 * 134.99998 * 13 12 11 16 15 F 1.60992 * 89.99786 * 315.00151 * 13 12 11 17 16 F 1.60996 * 89.99975 * 224.99908 * 13 12 11 18 17 F 1.61007 * 89.99712 * 45.00035 * 13 12 11 19 18 C 1.38369 * 120.29863 * 359.97438 * 12 11 10 20 19 C 1.37950 * 120.14465 * 359.74535 * 19 12 11 21 20 H 0.97001 * 119.99727 * 180.02562 * 3 2 1 22 21 H 1.08004 * 120.06804 * 359.96086 * 10 9 2 23 22 H 1.07997 * 119.92214 * 179.97438 * 11 10 9 24 23 H 1.07997 * 119.92398 * 179.97438 * 19 12 11 25 24 H 1.08005 * 120.07243 * 180.02562 * 20 19 12 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 1.2155 0.0000 0.0000 3 7 1.8894 1.1672 0.0000 4 6 1.1964 2.3674 -0.0005 5 7 -0.1261 2.5230 0.0049 6 7 -0.3677 3.7894 0.0027 7 7 0.7469 4.4329 -0.0044 8 7 1.7229 3.5905 -0.0015 9 6 1.9545 -1.2799 0.0063 10 6 3.3505 -1.2835 0.0121 11 6 4.0341 -2.4817 0.0185 12 6 3.3392 -3.6781 0.0185 13 9 5.0491 -6.6398 0.0356 14 9 3.2526 -5.8115 1.1628 15 9 5.2357 -4.6797 -1.1075 16 9 3.2639 -5.8182 -1.1140 17 9 5.2245 -4.6730 1.1693 18 6 1.9555 -3.6817 0.0128 19 6 1.2596 -2.4906 0.0122 20 1 2.8594 1.1672 -0.0004 21 1 3.8940 -0.3502 0.0114 22 1 5.1140 -2.4858 0.0225 23 1 1.4192 -4.6191 0.0124 24 1 0.1796 -2.4948 0.0081 RHF calculation, no. of doubly occupied orbitals= 52 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 REAL300019725357.mol2 25 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 18:31:26 Heat of formation + Delta-G solvation = 403.884396 kcal Electronic energy + Delta-G solvation = -23216.832288 eV Core-core repulsion = 18369.488490 eV Total energy + Delta-G solvation = -4847.343798 eV No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 282.046 amu Computer time = 9.07 seconds Orbital eigenvalues (eV) -44.32614 -44.21193 -44.09946 -44.03760 -43.53659 -43.40129 -41.81629 -39.92734 -36.23457 -33.10006 -33.00139 -32.85150 -30.56622 -25.73470 -24.50238 -23.53297 -22.93795 -21.31979 -19.54396 -18.31684 -17.10001 -16.98118 -16.45873 -16.41970 -15.92578 -15.48836 -15.26482 -15.14423 -15.07601 -14.69592 -14.58992 -14.33343 -14.28409 -14.10647 -13.95018 -13.84082 -13.79841 -13.62495 -13.55273 -12.91484 -12.55978 -12.23381 -12.13574 -11.83424 -11.53371 -11.41593 -11.39147 -10.98983 -10.89997 -10.78595 -10.67519 -9.26103 -5.20811 -4.75611 -3.28255 -1.22435 -0.53744 1.07924 1.53242 1.91325 2.07269 2.50281 2.57477 2.87162 2.99011 3.26178 3.33025 4.04703 4.16151 4.24474 4.40194 4.55905 4.58002 4.72752 4.80851 5.51061 5.81803 6.13713 6.34781 7.00993 8.94197 Molecular weight = 282.05amu Principal moments of inertia in cm(-1) A = 0.043008 B = 0.003930 C = 0.003759 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 650.892877 B = 7123.123971 C = 7446.917264 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.518 6.518 2 C 0.554 3.446 3 N -0.592 5.592 4 C 0.273 3.727 5 N -0.383 5.383 6 N -0.210 5.210 7 N -0.199 5.199 8 N -0.402 5.402 9 C -0.101 4.101 10 C -0.004 4.004 11 C -0.102 4.102 12 C 0.364 3.636 13 F -0.210 7.210 14 F -0.162 7.162 15 F -0.160 7.160 16 F -0.163 7.163 17 F -0.158 7.158 18 C -0.104 4.104 19 C 0.012 3.988 20 H 0.433 0.567 21 H 0.216 0.784 22 H 0.210 0.790 23 H 0.204 0.796 24 H 0.202 0.798 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.507 -15.151 0.019 17.376 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 -0.390 6.390 2 C 0.339 3.661 3 N -0.247 5.247 4 C -0.097 4.097 5 N -0.251 5.251 6 N -0.203 5.203 7 N -0.192 5.192 8 N -0.272 5.272 9 C -0.104 4.104 10 C -0.022 4.022 11 C -0.119 4.119 12 C 0.359 3.641 13 F -0.210 7.210 14 F -0.161 7.161 15 F -0.158 7.158 16 F -0.162 7.162 17 F -0.157 7.157 18 C -0.121 4.121 19 C -0.006 4.006 20 H 0.274 0.726 21 H 0.232 0.768 22 H 0.227 0.773 23 H 0.221 0.779 24 H 0.219 0.781 Dipole moment (debyes) X Y Z Total from point charges 7.056 -14.179 0.022 15.837 hybrid contribution 1.481 -1.777 0.001 2.314 sum 8.537 -15.956 0.023 18.096 Atomic orbital electron populations 1.90955 1.14544 1.86639 1.46884 1.18315 0.87232 0.83109 0.77414 1.41566 1.10413 1.00261 1.72445 1.23041 0.88891 0.88080 1.09699 1.75361 1.13475 1.11417 1.24815 1.77993 1.22214 0.98030 1.22092 1.77887 0.93694 1.26009 1.21573 1.75002 1.27727 0.97422 1.27005 1.20175 0.94589 0.92638 1.03030 1.21882 0.91104 0.95711 0.93477 1.21978 1.06893 0.83171 0.99836 1.27914 0.79995 0.46325 1.09847 2.00000 1.99979 1.99957 1.21025 1.99920 1.89642 1.97082 1.29436 1.99920 1.97092 1.90612 1.28193 1.99920 1.90547 1.97235 1.28486 1.99920 1.97349 1.89767 1.28670 1.21904 0.87448 1.02525 1.00270 1.21575 1.02308 0.84509 0.92191 0.72598 0.76785 0.77294 0.77942 0.78131 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 408. 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 -0.52 -19.88 15.07 -3.88 -0.06 -19.94 14 2 C 0.55 15.24 7.73 86.77 0.67 15.91 14 3 N -0.59 -18.43 5.34 -315.52 -1.68 -20.11 14 4 C 0.27 13.19 8.97 260.79 2.34 15.53 14 5 N -0.38 -21.62 10.72 -58.89 -0.63 -22.25 14 6 N -0.21 -12.56 13.45 37.02 0.50 -12.06 14 7 N -0.20 -11.58 13.45 37.02 0.50 -11.08 14 8 N -0.40 -21.11 12.48 -58.89 -0.74 -21.84 14 9 C -0.10 -1.34 5.87 -20.09 -0.12 -1.46 14 10 C 0.00 -0.02 9.54 22.53 0.21 0.19 14 11 C -0.10 -0.77 8.60 22.23 0.19 -0.58 14 12 C 0.36 5.05 4.83 22.33 0.11 5.16 14 13 F -0.21 -7.76 16.66 44.97 0.75 -7.02 14 14 F -0.16 -4.50 15.30 44.97 0.69 -3.81 14 15 F -0.16 -4.31 15.30 44.97 0.69 -3.62 14 16 F -0.16 -4.54 15.30 44.97 0.69 -3.85 14 17 F -0.16 -4.27 15.30 44.97 0.69 -3.58 14 18 C -0.10 -1.03 8.60 22.23 0.19 -0.84 14 19 C 0.01 0.12 9.60 22.53 0.22 0.34 14 20 H 0.43 8.59 6.85 -92.71 -0.64 7.96 14 21 H 0.22 -0.11 6.41 -2.91 -0.02 -0.13 14 22 H 0.21 0.94 7.38 -2.91 -0.02 0.92 14 23 H 0.20 1.56 7.38 -2.91 -0.02 1.54 14 24 H 0.20 1.83 7.65 -2.91 -0.02 1.80 14 Total: -1.00 -87.32 247.77 4.48 -82.83 By element: Atomic # 1 Polarization: 12.81 SS G_CDS: -0.72 Total: 12.09 kcal Atomic # 6 Polarization: 30.43 SS G_CDS: 3.81 Total: 34.24 kcal Atomic # 7 Polarization: -85.29 SS G_CDS: -2.06 Total: -87.35 kcal Atomic # 8 Polarization: -19.88 SS G_CDS: -0.06 Total: -19.94 kcal Atomic # 9 Polarization: -25.38 SS G_CDS: 3.50 Total: -21.88 kcal Total: -87.32 4.48 -82.83 kcal The number of atoms in the molecule is 24 The average number of expansion shells was 14.00 The maximum number of expansion shells was 14 The minimum number of expansion shells was 14 **** 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. REAL300019725357.mol2 25 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 486.719 kcal (2) G-P(sol) polarization free energy of solvation -87.318 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 399.402 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.483 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -82.835 kcal (6) G-S(sol) free energy of system = (1) + (5) 403.884 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.07 seconds