Wall clock time and date at job start Mon Jan 13 2020 17:37:19 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 C 1.53001 * 1 3 3 C 1.52996 * 109.46943 * 2 1 4 4 C 1.52998 * 109.47135 * 120.00068 * 2 1 3 5 5 C 1.50708 * 109.46914 * 300.00197 * 4 2 1 6 6 O 1.21287 * 119.99885 * 359.97438 * 5 4 2 7 7 N 1.34778 * 119.99963 * 180.02562 * 5 4 2 8 8 C 1.39920 * 120.00127 * 175.35732 * 7 5 4 9 9 C 1.38857 * 120.06873 * 35.34021 * 8 7 5 10 10 C 1.38131 * 119.92788 * 180.02562 * 9 8 7 11 11 C 1.38261 * 120.07009 * 0.02562 * 10 9 8 12 12 C 1.38298 * 120.14563 * 0.02562 * 11 10 9 13 Xx 1.80996 * 119.96927 * 179.97438 * 12 11 10 14 13 F 8.96550 * 126.61336 * 125.71256 * 4 1 2 15 14 F 1.61009 * 89.99830 * 314.99994 * 13 12 11 16 15 F 1.60999 * 90.00103 * 134.99660 * 13 12 11 17 16 F 1.60997 * 89.99832 * 44.99701 * 13 12 11 18 17 F 1.61002 * 90.00081 * 225.00171 * 13 12 11 19 18 C 1.38093 * 120.06540 * 359.67566 * 12 11 10 20 19 C 1.50705 * 109.47021 * 239.99981 * 2 1 3 21 20 O 1.21919 * 119.99549 * 150.00159 * 20 2 1 22 21 O 1.21917 * 120.00047 * 329.99894 * 20 2 1 23 22 H 1.08997 * 109.47151 * 60.00349 * 1 2 3 24 23 H 1.09001 * 109.47313 * 179.97438 * 1 2 3 25 24 H 1.08997 * 109.47285 * 299.99958 * 1 2 3 26 25 H 1.09005 * 109.47392 * 59.99924 * 3 2 1 27 26 H 1.09005 * 109.46957 * 179.97438 * 3 2 1 28 27 H 1.08997 * 109.47363 * 300.00084 * 3 2 1 29 28 H 1.09005 * 109.47388 * 59.99698 * 4 2 1 30 29 H 1.08995 * 109.47183 * 180.02562 * 4 2 1 31 30 H 0.97002 * 119.99836 * 355.36025 * 7 5 4 32 31 H 1.08001 * 120.03218 * 359.97060 * 9 8 7 33 32 H 1.07999 * 119.96393 * 179.97438 * 10 9 8 34 33 H 1.08001 * 119.92304 * 179.97438 * 11 10 9 35 34 H 1.08002 * 120.03433 * 179.97438 * 19 12 11 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 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0400 -0.7213 1.2492 5 6 1.5376 -0.0108 2.4797 6 8 0.8407 0.9756 2.3684 7 7 1.8636 -0.4710 3.7039 8 6 1.4793 0.2423 4.8446 9 6 0.2639 0.9134 4.8689 10 6 -0.1123 1.6171 5.9964 11 6 0.7200 1.6541 7.0998 12 6 1.9316 0.9876 7.0784 13 9 3.9807 1.0805 9.8147 14 9 2.7661 2.6246 8.6571 15 9 3.2694 -0.5450 8.3936 16 9 1.7548 0.7596 9.4835 17 9 4.2809 1.3201 7.5670 18 6 2.3108 0.2772 5.9566 19 6 2.0323 -0.7104 -1.2305 20 8 3.0977 -0.3882 -1.7282 21 8 1.3734 -1.6074 -1.7282 22 1 -0.3633 0.5138 -0.8900 23 1 -0.3634 -1.0277 -0.0005 24 1 -0.3634 0.5138 0.8899 25 1 1.6766 1.9564 0.8900 26 1 3.1300 1.4425 0.0005 27 1 1.6766 1.9563 -0.8899 28 1 1.6766 -1.7490 1.2493 29 1 3.1300 -0.7209 1.2495 30 1 2.3647 -1.2966 3.7940 31 1 -0.3860 0.8859 4.0068 32 1 -1.0573 2.1396 6.0158 33 1 0.4237 2.2053 7.9800 34 1 3.2573 -0.2427 5.9403 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 REAL300000674684.mol2 35 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 17:37:19 Heat of formation + Delta-G solvation = 242.464497 kcal Electronic energy + Delta-G solvation = -28703.487817 eV Core-core repulsion = 23418.860629 eV Total energy + Delta-G solvation = -5284.627188 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 314.095 amu Computer time = 16.62 seconds Orbital eigenvalues (eV) -44.07102 -42.32839 -41.50910 -40.38676 -40.01641 -39.96880 -39.93007 -39.90192 -38.89946 -37.73697 -36.33115 -32.02292 -31.58876 -29.49610 -28.97928 -26.15427 -24.08810 -23.73163 -21.91154 -21.39185 -19.25605 -19.02849 -18.93134 -18.53244 -17.77442 -17.55868 -17.17922 -16.07825 -15.94140 -15.59094 -15.45973 -14.90630 -14.32439 -14.00427 -13.87623 -13.65985 -13.57679 -13.35339 -13.08953 -13.01496 -12.89528 -12.75811 -12.01317 -11.96123 -11.86240 -11.45448 -10.93541 -10.84217 -10.73713 -10.56085 -10.35766 -10.22581 -9.95895 -9.93588 -9.71296 -9.56496 -9.40467 -9.16919 -8.54087 -8.40554 -5.79913 -2.70155 -0.85284 -0.36636 -0.17939 0.16764 0.44259 0.87276 1.43476 2.08487 2.31134 2.50009 2.57119 2.90835 3.64957 3.74524 3.81839 3.84687 3.84994 3.99627 4.12531 4.15280 4.21699 4.25727 4.35411 4.35865 4.49963 4.67850 4.74889 4.83126 4.92653 4.99308 5.17322 5.60585 5.68098 5.89832 6.38912 Molecular weight = 314.10amu Principal moments of inertia in cm(-1) A = 0.026639 B = 0.003255 C = 0.003117 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1050.848075 B = 8599.739612 C = 8979.726366 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.186 4.186 2 C 0.099 3.901 3 C -0.194 4.194 4 C -0.165 4.165 5 C 0.553 3.447 6 O -0.477 6.477 7 N -0.612 5.612 8 C 0.180 3.820 9 C -0.104 4.104 10 C -0.041 4.041 11 C -0.174 4.174 12 C 0.434 3.566 13 F -0.291 7.291 14 F -0.594 7.594 15 F -0.596 7.596 16 F -0.590 7.590 17 F -0.599 7.599 18 C -0.173 4.173 19 C 0.556 3.444 20 O -0.228 6.228 21 O -0.220 6.220 22 H 0.138 0.862 23 H 0.133 0.867 24 H 0.203 0.797 25 H 0.193 0.807 26 H 0.117 0.883 27 H 0.139 0.861 28 H 0.200 0.800 29 H 0.180 0.820 30 H 0.441 0.559 31 H 0.229 0.771 32 H 0.213 0.787 33 H 0.109 0.891 34 H 0.129 0.871 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -19.815 -9.376 -66.894 70.394 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 -0.238 4.238 2 C 0.095 3.905 3 C -0.247 4.247 4 C -0.203 4.203 5 C 0.340 3.660 6 O -0.356 6.356 7 N -0.258 5.258 8 C 0.085 3.915 9 C -0.122 4.122 10 C -0.059 4.059 11 C -0.193 4.193 12 C 0.423 3.577 13 F -0.291 7.291 14 F -0.592 7.592 15 F -0.593 7.593 16 F -0.588 7.588 17 F -0.594 7.594 18 C -0.194 4.194 19 C 0.358 3.642 20 O -0.126 6.126 21 O -0.118 6.118 22 H 0.156 0.844 23 H 0.152 0.848 24 H 0.217 0.783 25 H 0.208 0.792 26 H 0.136 0.864 27 H 0.157 0.843 28 H 0.217 0.783 29 H 0.197 0.803 30 H 0.282 0.718 31 H 0.245 0.755 32 H 0.230 0.770 33 H 0.127 0.873 34 H 0.147 0.853 Dipole moment (debyes) X Y Z Total from point charges -20.028 -9.010 -67.501 70.983 hybrid contribution 2.305 -0.390 2.494 3.418 sum -17.723 -9.400 -65.007 68.032 Atomic orbital electron populations 1.24153 0.81400 1.10311 1.07941 1.26493 1.01001 0.92830 0.70163 1.24062 1.07357 0.85168 1.08115 1.23157 1.09907 1.05545 0.81689 1.19640 0.79439 0.83538 0.83393 1.90680 1.39424 1.26952 1.78573 1.42678 1.55705 1.26339 1.01105 1.16821 0.92038 0.98443 0.84167 1.21822 0.93694 0.96689 1.00033 1.21607 0.98703 0.98241 0.87336 1.21885 0.91923 1.02411 1.03031 1.24739 0.75744 0.96370 0.60802 1.99916 1.44675 1.98931 1.85570 1.99896 1.80818 1.81088 1.97350 1.99892 1.89146 1.72123 1.98189 1.99877 1.65931 1.99193 1.93800 1.99879 1.66738 1.99211 1.93620 1.21149 1.03271 1.03766 0.91172 1.22674 0.84069 0.79356 0.78094 1.91488 1.27016 1.62317 1.31756 1.91463 1.59254 1.29757 1.31346 0.84422 0.84832 0.78284 0.79240 0.86408 0.84288 0.78314 0.80261 0.71764 0.75511 0.77015 0.87268 0.85344 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 427. 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 -0.19 5.20 7.77 71.98 0.56 5.75 16 2 C 0.10 -2.53 0.73 -52.93 -0.04 -2.57 16 3 C -0.19 4.52 7.77 71.98 0.56 5.08 16 4 C -0.16 3.87 4.75 29.85 0.14 4.02 16 5 C 0.55 -5.20 7.09 87.66 0.62 -4.58 16 6 O -0.48 3.75 8.80 -3.05 -0.03 3.72 16 7 N -0.61 -3.02 5.34 -303.49 -1.62 -4.63 16 8 C 0.18 4.67 6.29 38.15 0.24 4.91 16 9 C -0.10 -2.02 8.70 22.39 0.19 -1.83 16 10 C -0.04 -1.30 10.04 22.25 0.22 -1.07 16 11 C -0.17 -10.40 8.62 22.29 0.19 -10.21 16 12 C 0.43 32.80 4.82 22.25 0.11 32.90 16 13 F -0.29 -35.39 16.66 44.97 0.75 -34.64 16 14 F -0.59 -66.95 15.32 44.97 0.69 -66.26 16 15 F -0.60 -65.62 15.29 44.97 0.69 -64.94 16 16 F -0.59 -66.64 15.30 44.97 0.69 -65.95 16 17 F -0.60 -65.91 15.33 44.97 0.69 -65.22 16 18 C -0.17 -9.43 8.54 22.39 0.19 -9.24 16 19 C 0.56 -12.55 6.81 71.24 0.48 -12.06 16 20 O -0.23 3.84 17.07 19.06 0.33 4.16 16 21 O -0.22 4.22 17.07 19.06 0.33 4.54 16 22 H 0.14 -4.21 8.14 -2.39 -0.02 -4.23 16 23 H 0.13 -4.02 7.85 -2.39 -0.02 -4.04 16 24 H 0.20 -5.17 5.51 -2.39 -0.01 -5.18 16 25 H 0.19 -3.69 5.51 -2.38 -0.01 -3.70 16 26 H 0.12 -2.63 7.85 -2.38 -0.02 -2.64 16 27 H 0.14 -3.74 8.14 -2.39 -0.02 -3.76 16 28 H 0.20 -6.14 8.14 -2.38 -0.02 -6.16 16 29 H 0.18 -4.70 8.14 -2.39 -0.02 -4.72 16 30 H 0.44 0.31 8.82 -92.71 -0.82 -0.51 16 31 H 0.23 0.75 6.24 -2.91 -0.02 0.74 16 32 H 0.21 3.90 8.06 -2.91 -0.02 3.88 16 33 H 0.11 7.67 7.39 -2.91 -0.02 7.65 16 34 H 0.13 7.86 7.39 -2.91 -0.02 7.83 16 Total: -1.00 -297.93 305.30 4.94 -292.99 By element: Atomic # 1 Polarization: -13.82 SS G_CDS: -1.04 Total: -14.86 kcal Atomic # 6 Polarization: 7.62 SS G_CDS: 3.48 Total: 11.09 kcal Atomic # 7 Polarization: -3.02 SS G_CDS: -1.62 Total: -4.63 kcal Atomic # 8 Polarization: 11.80 SS G_CDS: 0.62 Total: 12.42 kcal Atomic # 9 Polarization: -300.51 SS G_CDS: 3.50 Total: -297.00 kcal Total: -297.93 4.94 -292.99 kcal The number of atoms in the molecule is 34 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. REAL300000674684.mol2 35 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 535.450 kcal (2) G-P(sol) polarization free energy of solvation -297.925 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 237.525 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.940 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -292.986 kcal (6) G-S(sol) free energy of system = (1) + (5) 242.464 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.62 seconds