Wall clock time and date at job start Tue Jan 14 2020 14:07:00 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 O 2 2 C 1.21929 * 1 3 3 O 1.21922 * 119.99528 * 2 1 4 4 C 1.50697 * 119.99713 * 179.72258 * 2 1 3 5 5 C 1.52996 * 115.55355 * 295.67022 * 4 2 1 6 6 N 1.46495 * 109.47029 * 34.41817 * 5 4 2 7 7 C 1.34783 * 119.99674 * 179.97438 * 6 5 4 8 8 O 1.21585 * 120.00416 * 0.02562 * 7 6 5 9 9 N 1.34782 * 119.99516 * 180.02562 * 7 6 5 10 10 C 1.39943 * 119.99505 * 175.36554 * 9 7 6 11 11 C 1.38846 * 120.07240 * 35.34663 * 10 9 7 12 12 C 1.38135 * 119.92891 * 179.97438 * 11 10 9 13 13 C 1.38257 * 120.07026 * 0.02562 * 12 11 10 14 14 C 1.38302 * 120.14346 * 359.97438 * 13 12 11 15 Xx 1.80993 * 119.96812 * 179.97438 * 14 13 12 16 15 F 8.83839 * 117.67028 * 175.87644 * 6 1 2 17 16 F 1.61003 * 90.00172 * 315.00193 * 15 14 13 18 17 F 1.60994 * 90.00288 * 134.99925 * 15 14 13 19 18 F 1.60999 * 89.99924 * 45.00117 * 15 14 13 20 19 F 1.60999 * 90.00076 * 225.00117 * 15 14 13 21 20 C 1.38100 * 120.06435 * 359.70420 * 14 13 12 22 21 C 1.53001 * 117.49826 * 81.38258 * 4 2 1 23 22 C 1.53002 * 117.49336 * 150.00300 * 4 2 1 24 23 H 1.08997 * 109.47125 * 154.42102 * 5 4 2 25 24 H 1.09002 * 109.46804 * 274.42046 * 5 4 2 26 25 H 0.96998 * 120.00130 * 359.97438 * 6 5 4 27 26 H 0.96995 * 120.00179 * 355.36618 * 9 7 6 28 27 H 1.07998 * 120.03296 * 359.95036 * 11 10 9 29 28 H 1.08005 * 119.96415 * 179.97438 * 12 11 10 30 29 H 1.08003 * 119.93007 * 179.97438 * 13 12 11 31 30 H 1.07999 * 120.03081 * 179.97438 * 21 14 13 32 31 H 1.09002 * 117.49919 * 214.97516 * 22 4 2 33 32 H 1.08999 * 117.49508 * 359.97438 * 22 4 2 34 33 H 1.09002 * 117.50093 * 359.97438 * 23 4 2 35 34 H 1.09000 * 117.49915 * 145.02690 * 23 4 2 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0063 5 6 1.7848 -2.1696 1.2546 6 7 0.4172 -2.0129 1.7557 7 6 0.0211 -2.6850 2.8548 8 8 0.7991 -3.4208 3.4308 9 7 -1.2373 -2.5413 3.3155 10 6 -1.6784 -3.3112 4.3977 11 6 -0.8023 -3.6330 5.4256 12 6 -1.2409 -4.3927 6.4926 13 6 -2.5507 -4.8331 6.5374 14 6 -3.4259 -4.5144 5.5151 15 9 -6.6633 -5.6070 5.6373 16 9 -4.6287 -6.5558 6.0195 17 9 -5.6502 -3.6324 5.1369 18 9 -5.2297 -4.6585 7.1255 19 9 -5.0490 -5.5296 4.0308 20 6 -2.9953 -3.7496 4.4489 21 6 2.1498 -2.0251 -1.3320 22 6 3.3438 -1.3324 -0.6721 23 1 1.9620 -3.2151 1.0025 24 1 2.4915 -1.8563 2.0231 25 1 -0.2033 -1.4256 1.2964 26 1 -1.8372 -1.9042 2.8971 27 1 0.2212 -3.2899 5.3908 28 1 -0.5598 -4.6436 7.2924 29 1 -2.8912 -5.4274 7.3725 30 1 -3.6791 -3.5014 3.6506 31 1 2.1323 -3.1149 -1.3235 32 1 1.7209 -1.5549 -2.2170 33 1 3.7007 -0.4066 -1.1233 34 1 4.1118 -1.9667 -0.2294 RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300013493733.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 14:07:00 Heat of formation + Delta-G solvation = 241.010171 kcal Electronic energy + Delta-G solvation = -29749.971793 eV Core-core repulsion = 24271.629489 eV Total energy + Delta-G solvation = -5478.342303 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 327.091 amu Computer time = 23.76 seconds Orbital eigenvalues (eV) -44.32470 -44.17819 -44.11655 -44.01290 -43.46194 -42.18234 -40.72172 -39.96402 -37.43178 -36.20267 -35.54509 -34.68353 -32.51398 -31.23667 -28.07287 -24.40396 -24.19829 -23.75849 -23.28557 -21.85750 -19.95714 -19.41628 -18.55706 -17.92299 -17.24682 -17.00242 -16.61194 -16.15210 -15.89746 -15.69175 -15.39708 -15.23411 -15.18159 -14.93130 -14.81788 -14.70280 -14.67481 -14.37434 -14.11450 -14.07804 -14.06265 -13.96996 -13.84066 -13.60496 -13.57368 -13.54349 -13.52608 -13.24662 -12.38895 -12.22690 -12.04722 -11.84664 -11.64634 -11.37442 -11.33889 -11.02603 -10.75369 -10.38761 -10.29904 -10.20937 -9.72838 -9.55187 -5.19182 -4.73167 -3.16185 -0.66427 -0.49604 1.25059 1.69025 2.09537 2.63166 2.81053 2.95756 3.13972 3.20254 3.31765 3.65814 3.68761 3.72626 3.94676 4.10047 4.15881 4.28362 4.43913 4.53002 4.70846 4.71119 4.76912 4.80098 4.91827 4.95933 5.06077 5.26489 5.27483 5.38106 5.63308 6.72609 7.20068 7.96179 8.30234 Molecular weight = 327.09amu Principal moments of inertia in cm(-1) A = 0.022387 B = 0.002824 C = 0.002707 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1250.404259 B = 9911.373424 C =10341.237211 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.715 6.715 2 C 0.510 3.490 3 O -0.729 6.729 4 C -0.229 4.229 5 C 0.197 3.803 6 N -0.729 5.729 7 C 0.706 3.294 8 O -0.594 6.594 9 N -0.674 5.674 10 C 0.231 3.769 11 C -0.104 4.104 12 C -0.002 4.002 13 C -0.116 4.116 14 C 0.354 3.646 15 F -0.221 7.221 16 F -0.146 7.146 17 F -0.174 7.174 18 F -0.153 7.153 19 F -0.167 7.167 20 C -0.159 4.159 21 C -0.146 4.146 22 C -0.140 4.140 23 H 0.090 0.910 24 H 0.066 0.934 25 H 0.413 0.587 26 H 0.427 0.573 27 H 0.181 0.819 28 H 0.237 0.763 29 H 0.198 0.802 30 H 0.178 0.822 31 H 0.128 0.872 32 H 0.074 0.926 33 H 0.076 0.924 34 H 0.130 0.870 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.585 -12.656 13.830 18.813 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 0.348 3.652 3 O -0.646 6.646 4 C -0.232 4.232 5 C 0.073 3.927 6 N -0.391 5.391 7 C 0.407 3.593 8 O -0.474 6.474 9 N -0.321 5.321 10 C 0.133 3.867 11 C -0.123 4.123 12 C -0.019 4.019 13 C -0.134 4.134 14 C 0.348 3.652 15 F -0.221 7.221 16 F -0.145 7.145 17 F -0.173 7.173 18 F -0.152 7.152 19 F -0.165 7.165 20 C -0.179 4.179 21 C -0.183 4.183 22 C -0.178 4.178 23 H 0.108 0.892 24 H 0.084 0.916 25 H 0.258 0.742 26 H 0.265 0.735 27 H 0.198 0.802 28 H 0.253 0.747 29 H 0.215 0.785 30 H 0.195 0.805 31 H 0.146 0.854 32 H 0.092 0.908 33 H 0.095 0.905 34 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges 2.189 -12.827 14.149 19.222 hybrid contribution -2.320 0.568 -1.052 2.610 sum -0.131 -12.259 13.097 17.940 Atomic orbital electron populations 1.90418 1.19075 1.90603 1.63159 1.18160 0.85705 0.86676 0.74610 1.90612 1.74545 1.36790 1.62679 1.22808 1.03662 1.00502 0.96207 1.20506 0.81494 0.98308 0.92360 1.45862 1.16254 1.48690 1.28263 1.15817 0.81724 0.80770 0.81015 1.90856 1.52981 1.43099 1.60423 1.42619 1.13847 1.41836 1.33816 1.17044 0.87785 0.93458 0.88379 1.22278 1.02287 0.97433 0.90350 1.21906 0.88143 0.92812 0.99080 1.22291 0.89043 1.03336 0.98719 1.27160 0.37316 1.01425 0.99330 2.00000 1.95839 1.84977 1.41289 1.99919 1.80694 1.73450 1.60419 1.99920 1.97756 1.60074 1.59503 1.99916 1.89042 1.98588 1.27654 1.99921 1.98215 1.92681 1.25694 1.21186 0.95708 1.00748 1.00277 1.22998 1.01467 1.00115 0.93671 1.22878 0.90474 1.02122 1.02278 0.89243 0.91557 0.74248 0.73451 0.80182 0.74680 0.78524 0.80457 0.85360 0.90783 0.90509 0.85207 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 565. 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 -0.71 -43.43 15.45 19.03 0.29 -43.14 16 2 C 0.51 29.55 6.98 71.24 0.50 30.05 16 3 O -0.73 -48.48 17.57 19.05 0.33 -48.15 16 4 C -0.23 -9.66 2.44 -52.93 -0.13 -9.79 16 5 C 0.20 6.89 5.81 86.38 0.50 7.39 16 6 N -0.73 -25.45 5.35 -478.54 -2.56 -28.01 16 7 C 0.71 20.23 8.41 179.05 1.51 21.73 16 8 O -0.59 -17.53 13.79 -3.98 -0.05 -17.59 16 9 N -0.67 -14.38 5.34 -317.17 -1.69 -16.08 16 10 C 0.23 3.83 6.29 38.15 0.24 4.07 16 11 C -0.10 -1.20 8.70 22.39 0.19 -1.01 16 12 C 0.00 -0.01 10.04 22.25 0.22 0.21 16 13 C -0.12 -1.08 8.62 22.29 0.19 -0.89 16 14 C 0.35 6.57 4.82 22.25 0.11 6.67 16 15 F -0.22 -9.07 16.65 44.97 0.75 -8.32 16 16 F -0.15 -4.39 15.31 44.97 0.69 -3.70 16 17 F -0.17 -5.83 15.29 44.97 0.69 -5.14 16 18 F -0.15 -4.58 15.30 44.97 0.69 -3.90 16 19 F -0.17 -5.64 15.32 44.97 0.69 -4.95 16 20 C -0.16 -2.76 8.54 22.39 0.19 -2.56 16 21 C -0.15 -5.01 9.88 30.60 0.30 -4.71 16 22 C -0.14 -4.91 9.77 30.60 0.30 -4.62 16 23 H 0.09 2.63 7.90 -2.39 -0.02 2.61 16 24 H 0.07 2.28 8.14 -2.39 -0.02 2.26 16 25 H 0.41 16.58 5.51 -92.71 -0.51 16.07 16 26 H 0.43 8.24 8.84 -92.71 -0.82 7.43 16 27 H 0.18 2.44 6.24 -2.91 -0.02 2.42 16 28 H 0.24 -1.37 8.06 -2.91 -0.02 -1.39 16 29 H 0.20 1.20 7.39 -2.91 -0.02 1.18 16 30 H 0.18 3.23 7.39 -2.91 -0.02 3.21 16 31 H 0.13 3.38 8.05 -2.39 -0.02 3.36 16 32 H 0.07 2.76 8.14 -2.39 -0.02 2.74 16 33 H 0.08 3.04 7.98 -2.39 -0.02 3.02 16 34 H 0.13 3.43 8.14 -2.39 -0.02 3.41 16 Total: -1.00 -88.51 317.46 2.42 -86.10 By element: Atomic # 1 Polarization: 47.84 SS G_CDS: -1.53 Total: 46.31 kcal Atomic # 6 Polarization: 42.45 SS G_CDS: 4.12 Total: 46.57 kcal Atomic # 7 Polarization: -39.84 SS G_CDS: -4.25 Total: -44.09 kcal Atomic # 8 Polarization: -109.45 SS G_CDS: 0.57 Total: -108.87 kcal Atomic # 9 Polarization: -29.52 SS G_CDS: 3.50 Total: -26.02 kcal Total: -88.51 2.42 -86.10 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. REAL300013493733.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 327.109 kcal (2) G-P(sol) polarization free energy of solvation -88.515 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 238.595 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.416 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -86.099 kcal (6) G-S(sol) free energy of system = (1) + (5) 241.010 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.76 seconds