Wall clock time and date at job start Mon Jan 13 2020 19:52:49 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 1.30995 * 1 3 3 C 1.51409 * 136.31453 * 2 1 4 4 C 1.53675 * 87.41079 * 153.99787 * 3 2 1 5 5 C 1.51405 * 136.31758 * 179.63282 * 2 1 3 6 6 C 1.50700 * 113.70308 * 320.75274 * 5 2 1 7 7 O 1.21926 * 119.99772 * 38.46804 * 6 5 2 8 8 O 1.21918 * 120.00601 * 218.45811 * 6 5 2 9 9 C 1.50693 * 113.33135 * 91.40709 * 5 2 1 10 10 O 1.21291 * 120.00272 * 114.50752 * 9 5 2 11 11 N 1.34780 * 119.99887 * 294.50800 * 9 5 2 12 12 C 1.46494 * 119.99798 * 7.07352 * 11 9 5 13 13 C 1.46503 * 119.99953 * 187.07023 * 11 9 5 14 14 C 1.50697 * 109.47360 * 89.99945 * 13 11 9 15 15 C 1.38217 * 120.00317 * 270.27932 * 14 13 11 16 16 C 1.38251 * 120.00247 * 180.02562 * 15 14 13 17 17 C 1.38216 * 120.00036 * 359.96588 * 16 15 14 18 18 C 1.38265 * 119.99994 * 359.97438 * 17 16 15 19 Xx 1.80994 * 120.00070 * 179.97438 * 18 17 16 20 19 F 9.76793 * 84.49842 * 202.50333 * 2 1 3 21 20 F 1.61001 * 89.99994 * 315.00131 * 19 18 17 22 21 F 1.61001 * 90.00006 * 135.00131 * 19 18 17 23 22 F 1.60997 * 89.99970 * 45.00092 * 19 18 17 24 23 F 1.60997 * 90.00029 * 225.00092 * 19 18 17 25 24 C 1.38211 * 119.99607 * 359.81396 * 18 17 16 26 25 H 1.08007 * 119.99916 * 180.37520 * 1 2 3 27 26 H 1.07995 * 120.00475 * 0.09056 * 1 2 3 28 27 H 1.08995 * 113.56009 * 268.62899 * 3 2 1 29 28 H 1.08996 * 113.56000 * 39.36481 * 3 2 1 30 29 H 1.09001 * 113.82766 * 139.85209 * 4 3 2 31 30 H 1.09009 * 113.82331 * 271.43152 * 4 3 2 32 31 H 1.08997 * 109.47097 * 95.53980 * 12 11 9 33 32 H 1.09005 * 109.46767 * 215.53277 * 12 11 9 34 33 H 1.08995 * 109.47623 * 335.53330 * 12 11 9 35 34 H 1.08998 * 109.47318 * 210.00414 * 13 11 9 36 35 H 1.09002 * 109.46894 * 330.00040 * 13 11 9 37 36 H 1.07999 * 119.99400 * 359.96777 * 15 14 13 38 37 H 1.07998 * 120.00189 * 179.97438 * 16 15 14 39 38 H 1.08001 * 120.00224 * 179.97438 * 17 16 15 40 39 H 1.08007 * 119.99991 * 180.02562 * 25 18 17 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 1.3100 0.0000 0.0000 3 6 2.4049 1.0458 0.0000 4 6 3.3077 0.0000 0.6730 5 6 2.4049 -1.0457 0.0067 6 6 2.1050 -2.2313 0.8873 7 8 0.9714 -2.6766 0.9449 8 8 2.9957 -2.7453 1.5421 9 6 2.8600 -1.4422 -1.3741 10 8 3.9894 -1.1889 -1.7365 11 7 2.0119 -2.0782 -2.2064 12 6 0.6059 -2.2467 -1.8310 13 6 2.4961 -2.6010 -3.4865 14 6 2.9771 -4.0170 -3.3012 15 6 4.2944 -4.2606 -2.9608 16 6 4.7358 -5.5597 -2.7914 17 6 3.8596 -6.6150 -2.9616 18 6 2.5416 -6.3714 -3.3009 19 9 0.3735 -8.9826 -3.7213 20 9 2.5058 -8.5365 -4.3867 21 9 0.2829 -6.9703 -2.6622 22 9 1.9560 -8.4372 -2.1795 23 9 0.8327 -7.0696 -4.8694 24 6 2.0993 -5.0724 -3.4660 25 1 -0.5400 -0.9354 0.0061 26 1 -0.5401 0.9352 -0.0015 27 1 2.7364 1.3294 -0.9988 28 1 2.1864 1.9053 0.6337 29 1 4.3330 0.0001 0.3032 30 1 3.2458 0.0000 1.7614 31 1 0.0134 -1.4456 -2.2728 32 1 0.2453 -3.2087 -2.1956 33 1 0.5128 -2.2115 -0.7456 34 1 1.6858 -2.5849 -4.2154 35 1 3.3187 -1.9816 -3.8440 36 1 4.9791 -3.4359 -2.8282 37 1 5.7652 -5.7500 -2.5259 38 1 4.2045 -7.6299 -2.8296 39 1 1.0696 -4.8821 -3.7305 RHF calculation, no. of doubly occupied orbitals= 67 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300005947789.mol2 40 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 19:52:49 Heat of formation + Delta-G solvation = 272.285419 kcal Electronic energy + Delta-G solvation = -35283.592309 eV Core-core repulsion = 29588.268353 eV Total energy + Delta-G solvation = -5695.323955 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.111 amu Computer time = 17.41 seconds Orbital eigenvalues (eV) -44.62335 -44.39411 -43.87870 -43.74806 -43.66779 -42.24734 -41.17759 -39.40083 -38.05921 -36.84547 -35.00753 -33.49919 -32.51432 -31.27389 -29.16723 -27.97648 -26.67307 -24.10274 -23.70669 -22.92973 -21.51667 -20.77183 -18.85023 -18.32493 -17.88679 -17.42893 -17.09394 -16.85303 -16.25349 -16.00905 -15.74835 -15.55398 -15.34277 -15.25537 -15.16613 -14.99087 -14.86108 -14.74874 -14.54318 -14.36450 -14.34478 -14.17554 -14.06076 -14.00473 -13.84410 -13.54871 -13.48129 -13.37039 -13.26713 -13.16405 -13.10381 -12.78984 -12.72452 -12.55712 -12.28768 -12.12391 -11.88074 -11.80154 -11.14802 -11.09926 -10.82759 -10.68671 -10.33401 -10.19743 -10.00357 -9.76699 -9.30158 -5.30789 -4.89217 -3.12728 -0.74641 -0.57625 1.27686 1.41993 1.74512 2.19126 2.65912 2.89136 3.01222 3.34007 3.41493 3.50991 3.54793 3.63183 3.74384 3.81398 3.90456 4.16841 4.22547 4.24375 4.34861 4.44170 4.51468 4.58986 4.65847 4.68707 4.72679 4.81667 4.85905 4.99016 5.01200 5.13409 5.24165 5.30298 5.55132 5.63666 6.07822 6.17892 7.01286 7.96875 8.29889 Molecular weight = 352.11amu Principal moments of inertia in cm(-1) A = 0.015715 B = 0.003719 C = 0.003566 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1781.273246 B = 7528.081491 C = 7850.956487 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.148 4.148 2 C -0.146 4.146 3 C -0.081 4.081 4 C -0.103 4.103 5 C -0.157 4.157 6 C 0.503 3.497 7 O -0.692 6.692 8 O -0.728 6.728 9 C 0.566 3.434 10 O -0.554 6.554 11 N -0.602 5.602 12 C 0.025 3.975 13 C 0.148 3.852 14 C -0.055 4.055 15 C -0.081 4.081 16 C -0.040 4.040 17 C -0.110 4.110 18 C 0.349 3.651 19 F -0.072 7.072 20 F -0.199 7.199 21 F -0.124 7.124 22 F -0.233 7.233 23 F -0.241 7.241 24 C -0.107 4.107 25 H 0.102 0.898 26 H 0.141 0.859 27 H 0.100 0.900 28 H 0.097 0.903 29 H 0.079 0.921 30 H 0.066 0.934 31 H 0.080 0.920 32 H 0.065 0.935 33 H 0.113 0.887 34 H 0.134 0.866 35 H 0.129 0.871 36 H 0.181 0.819 37 H 0.224 0.776 38 H 0.192 0.808 39 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.733 5.272 -13.316 15.083 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 -0.184 4.184 2 C -0.146 4.146 3 C -0.118 4.118 4 C -0.141 4.141 5 C -0.162 4.162 6 C 0.340 3.660 7 O -0.609 6.609 8 O -0.645 6.645 9 C 0.354 3.646 10 O -0.433 6.433 11 N -0.333 5.333 12 C -0.117 4.117 13 C 0.026 3.974 14 C -0.056 4.056 15 C -0.099 4.099 16 C -0.056 4.056 17 C -0.128 4.128 18 C 0.344 3.656 19 F -0.071 7.071 20 F -0.198 7.198 21 F -0.123 7.123 22 F -0.231 7.231 23 F -0.240 7.240 24 C -0.125 4.125 25 H 0.120 0.880 26 H 0.158 0.842 27 H 0.119 0.881 28 H 0.115 0.885 29 H 0.098 0.902 30 H 0.085 0.915 31 H 0.098 0.902 32 H 0.083 0.917 33 H 0.131 0.869 34 H 0.152 0.848 35 H 0.147 0.853 36 H 0.198 0.802 37 H 0.240 0.760 38 H 0.209 0.791 39 H 0.198 0.802 Dipole moment (debyes) X Y Z Total from point charges 5.241 5.126 -13.273 15.163 hybrid contribution -1.220 -1.688 0.234 2.096 sum 4.021 3.438 -13.039 14.072 Atomic orbital electron populations 1.23328 0.93019 1.03110 0.98983 1.22539 0.93963 0.95031 1.03067 1.22093 0.92226 0.95912 1.01544 1.22386 0.98498 0.94302 0.98946 1.22447 0.99480 0.99125 0.95142 1.18291 0.85070 0.82185 0.80426 1.90462 1.27782 1.69188 1.73465 1.90625 1.53381 1.66398 1.54135 1.19542 0.84372 0.76034 0.84609 1.90527 1.19915 1.56576 1.76299 1.47760 1.10774 1.55863 1.18891 1.23060 0.79585 1.01693 1.07363 1.20843 1.03971 0.86903 0.85645 1.20811 0.92095 0.93735 0.98975 1.22239 0.95704 0.99577 0.92354 1.22031 1.00563 0.87106 0.95945 1.22268 0.85739 1.05448 0.99313 1.27460 0.71041 0.57236 1.09836 1.99964 1.29293 1.82967 1.94913 1.99913 1.36296 1.91258 1.92348 1.99949 1.86708 1.83420 1.42247 1.99929 1.51076 1.74095 1.97995 1.99925 1.89173 1.97713 1.37158 1.21859 1.04946 0.84405 1.01287 0.87963 0.84153 0.88137 0.88464 0.90244 0.91487 0.90171 0.91653 0.86923 0.84808 0.85343 0.80214 0.75981 0.79123 0.80249 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 307. 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 -0.15 -4.78 12.73 67.79 0.86 -3.92 16 2 C -0.15 -5.32 5.40 -16.04 -0.09 -5.41 16 3 C -0.08 -2.50 7.66 30.16 0.23 -2.27 16 4 C -0.10 -4.17 6.95 30.94 0.21 -3.96 16 5 C -0.16 -7.01 0.64 -54.21 -0.03 -7.05 16 6 C 0.50 29.77 6.57 71.24 0.47 30.24 16 7 O -0.69 -42.79 14.15 19.04 0.27 -42.52 16 8 O -0.73 -49.46 17.72 19.06 0.34 -49.12 16 9 C 0.57 21.94 6.30 87.65 0.55 22.49 16 10 O -0.55 -21.26 15.35 -3.06 -0.05 -21.31 16 11 N -0.60 -18.88 2.86 -851.14 -2.43 -21.31 16 12 C 0.02 0.79 8.71 127.77 1.11 1.91 16 13 C 0.15 3.06 5.61 85.63 0.48 3.54 16 14 C -0.05 -1.17 5.46 -19.87 -0.11 -1.28 16 15 C -0.08 -1.50 9.70 22.27 0.22 -1.28 16 16 C -0.04 -0.58 10.05 22.27 0.22 -0.36 16 17 C -0.11 -2.25 8.62 22.27 0.19 -2.06 16 18 C 0.35 9.64 4.82 22.27 0.11 9.75 16 19 F -0.07 -3.02 16.66 44.97 0.75 -2.27 16 20 F -0.20 -7.28 15.32 44.97 0.69 -6.60 16 21 F -0.12 -5.01 15.30 44.97 0.69 -4.32 16 22 F -0.23 -9.40 15.31 44.97 0.69 -8.71 16 23 F -0.24 -9.02 15.32 44.97 0.69 -8.33 16 24 C -0.11 -2.60 8.28 22.27 0.18 -2.42 16 25 H 0.10 3.72 5.91 -2.91 -0.02 3.71 16 26 H 0.14 3.31 8.06 -2.91 -0.02 3.29 16 27 H 0.10 2.78 8.10 -2.39 -0.02 2.76 16 28 H 0.10 2.45 8.14 -2.39 -0.02 2.43 16 29 H 0.08 3.14 7.35 -2.39 -0.02 3.13 16 30 H 0.07 2.89 8.09 -2.38 -0.02 2.87 16 31 H 0.08 2.08 7.74 -2.39 -0.02 2.06 16 32 H 0.06 1.93 8.11 -2.38 -0.02 1.91 16 33 H 0.11 4.78 1.42 -2.47 0.00 4.77 16 34 H 0.13 1.82 8.02 -2.39 -0.02 1.80 16 35 H 0.13 2.31 7.28 -2.39 -0.02 2.29 16 36 H 0.18 3.10 7.92 -2.91 -0.02 3.07 16 37 H 0.22 1.23 8.06 -2.91 -0.02 1.20 16 38 H 0.19 3.44 7.40 -2.91 -0.02 3.42 16 39 H 0.18 4.16 7.40 -2.91 -0.02 4.14 16 Total: -1.00 -89.68 344.50 5.97 -83.71 By element: Atomic # 1 Polarization: 43.14 SS G_CDS: -0.28 Total: 42.85 kcal Atomic # 6 Polarization: 33.30 SS G_CDS: 4.62 Total: 37.92 kcal Atomic # 7 Polarization: -18.88 SS G_CDS: -2.43 Total: -21.31 kcal Atomic # 8 Polarization: -113.51 SS G_CDS: 0.56 Total: -112.95 kcal Atomic # 9 Polarization: -33.73 SS G_CDS: 3.50 Total: -30.23 kcal Total: -89.68 5.97 -83.71 kcal The number of atoms in the molecule is 39 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. REAL300005947789.mol2 40 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 355.998 kcal (2) G-P(sol) polarization free energy of solvation -89.677 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 266.320 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 5.965 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -83.712 kcal (6) G-S(sol) free energy of system = (1) + (5) 272.285 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.41 seconds