Wall clock time and date at job start Wed Jan 15 2020 11:37:18 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 1.52995 * 1 3 3 C 1.53002 * 109.46988 * 2 1 4 4 C 1.53006 * 109.46814 * 119.99516 * 2 1 3 5 5 C 1.52995 * 109.46997 * 66.10073 * 4 2 1 6 6 H 1.09004 * 109.47213 * 305.05614 * 5 4 2 7 7 N 1.46501 * 109.47204 * 65.05639 * 5 4 2 8 8 S 1.65601 * 119.99997 * 214.99808 * 7 5 4 9 9 O 1.42102 * 106.39902 * 178.54228 * 8 7 5 10 10 O 1.42098 * 106.40303 * 311.46084 * 8 7 5 11 11 C 1.76202 * 107.21746 * 65.00177 * 8 7 5 12 12 C 1.38237 * 119.99839 * 270.27510 * 11 8 7 13 13 C 1.38236 * 119.99759 * 180.02562 * 12 11 8 14 14 C 1.38235 * 119.99983 * 359.97438 * 13 12 11 15 Xx 1.81005 * 119.99835 * 179.97438 * 14 13 12 16 15 F 7.64842 * 36.34363 * 260.55747 * 2 1 3 17 16 F 1.60999 * 89.99934 * 134.99572 * 15 14 13 18 17 F 1.60994 * 89.99894 * 314.99309 * 15 14 13 19 18 F 1.61002 * 89.99741 * 224.99560 * 15 14 13 20 19 F 1.60995 * 90.00088 * 44.99729 * 15 14 13 21 20 C 1.38236 * 120.00114 * 359.94914 * 14 13 12 22 21 C 1.38233 * 119.99784 * 89.99650 * 11 8 7 23 22 C 1.50700 * 109.47236 * 185.05901 * 5 4 2 24 23 O 1.21922 * 120.00228 * 69.99288 * 23 5 4 25 24 O 1.21924 * 120.00075 * 250.00281 * 23 5 4 26 25 H 1.09008 * 109.47342 * 60.00287 * 1 2 3 27 26 H 1.08999 * 109.47439 * 180.02562 * 1 2 3 28 27 H 1.09003 * 109.47446 * 300.00341 * 1 2 3 29 28 H 1.08995 * 109.47133 * 239.99597 * 2 1 3 30 29 H 1.08995 * 109.47471 * 55.02817 * 3 2 1 31 30 H 1.09006 * 109.47095 * 175.02859 * 3 2 1 32 31 H 1.08996 * 109.46804 * 295.02913 * 3 2 1 33 32 H 1.09000 * 109.46768 * 186.10112 * 4 2 1 34 33 H 1.09003 * 109.46991 * 306.09689 * 4 2 1 35 34 H 0.96993 * 119.99989 * 35.00380 * 7 5 4 36 35 H 1.07999 * 119.99870 * 359.97040 * 12 11 8 37 36 H 1.08002 * 119.99811 * 179.97438 * 13 12 11 38 37 H 1.07998 * 120.00004 * 180.02562 * 21 14 13 39 38 H 1.07998 * 120.00287 * 0.20876 * 22 11 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 6 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0399 -0.7212 1.2494 5 6 1.6589 -2.2011 1.1752 6 1 0.5826 -2.2923 1.0286 7 7 2.3596 -2.8301 0.0528 8 16 1.6183 -4.0259 -0.8206 9 8 2.5305 -4.3992 -1.8443 10 8 1.0923 -4.9465 0.1254 11 6 0.2328 -3.2980 -1.6300 12 6 -0.9983 -3.2695 -1.0017 13 6 -2.0854 -2.6989 -1.6370 14 6 -1.9414 -2.1564 -2.9002 15 9 -4.6307 -0.7436 -4.4712 16 9 -2.4529 -0.1572 -4.1690 17 9 -4.2771 -2.6626 -3.2955 18 9 -2.9692 -2.1727 -5.0937 19 9 -3.7607 -0.6471 -2.3708 20 6 -0.7100 -2.1834 -3.5278 21 6 0.3781 -2.7503 -2.8909 22 6 2.0507 -2.8857 2.4592 23 8 1.4473 -2.6400 3.4898 24 8 2.9712 -3.6852 2.4676 25 1 -0.3634 0.5138 -0.8901 26 1 -0.3634 -1.0276 0.0005 27 1 -0.3634 0.5139 0.8900 28 1 1.8933 -0.5139 -0.8899 29 1 1.6057 1.9814 0.8420 30 1 3.1263 1.4438 0.0891 31 1 1.7511 1.9299 -0.9311 32 1 3.1244 -0.6276 1.3057 33 1 1.5901 -0.2741 2.1360 34 1 3.2577 -2.5462 -0.1785 35 1 -1.1108 -3.6938 -0.0150 36 1 -3.0472 -2.6770 -1.1463 37 1 -0.5974 -1.7592 -4.5146 38 1 1.3401 -2.7715 -3.3813 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010785697.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:37:18 Heat of formation + Delta-G solvation = 183.640030 kcal Electronic energy + Delta-G solvation = -35406.137350 eV Core-core repulsion = 29578.354159 eV Total energy + Delta-G solvation = -5827.783192 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 7.76 seconds Orbital eigenvalues (eV) -43.83610 -41.60045 -40.80552 -40.20051 -40.15853 -40.04112 -39.97697 -39.84987 -39.18184 -38.81878 -37.81581 -36.37010 -32.67222 -32.41277 -31.54552 -28.22609 -26.80685 -24.26230 -24.19473 -23.10744 -22.21745 -21.59869 -20.09153 -19.96161 -19.39575 -18.86801 -18.78197 -17.92360 -17.09905 -16.58249 -16.39291 -16.21651 -15.81036 -15.35684 -14.98942 -14.90481 -14.59701 -14.41420 -13.98391 -13.89361 -13.88106 -13.80242 -13.48719 -13.37734 -13.14934 -12.96398 -12.90788 -12.74744 -12.30082 -12.11257 -12.04582 -11.95474 -11.78258 -11.42838 -11.02027 -11.00037 -10.69098 -10.61486 -10.51100 -10.31260 -10.13023 -9.94751 -9.83629 -9.61615 -9.25950 -8.66187 -8.53236 -5.67813 -2.80312 -2.04407 -1.05641 -0.76215 -0.32933 -0.23573 0.24583 0.45320 1.59805 1.77993 1.96599 2.13697 2.29774 2.57134 3.24897 3.26034 3.34182 3.51750 3.63318 3.74146 3.91736 3.92535 4.22912 4.24514 4.27710 4.37343 4.41735 4.51046 4.52823 4.56434 4.58951 4.74440 4.83595 5.08104 5.21786 5.23183 5.45182 5.46692 5.51579 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012781 B = 0.004087 C = 0.003678 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2190.288130 B = 6850.039748 C = 7610.032876 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.196 4.196 2 C -0.076 4.076 3 C -0.153 4.153 4 C -0.120 4.120 5 C 0.238 3.762 6 H 0.263 0.737 7 N -0.887 5.887 8 S 2.700 3.300 9 O -0.881 6.881 10 O -0.894 6.894 11 C -0.723 4.723 12 C 0.030 3.970 13 C -0.172 4.172 14 C 0.484 3.516 15 F -0.284 7.284 16 F -0.566 7.566 17 F -0.606 7.606 18 F -0.605 7.605 19 F -0.571 7.571 20 C -0.180 4.180 21 C 0.056 3.944 22 C 0.540 3.460 23 O -0.240 6.240 24 O -0.252 6.252 25 H 0.025 0.975 26 H 0.057 0.943 27 H 0.094 0.906 28 H 0.113 0.887 29 H 0.073 0.927 30 H 0.105 0.895 31 H 0.048 0.952 32 H 0.192 0.808 33 H 0.176 0.824 34 H 0.487 0.513 35 H 0.236 0.764 36 H 0.134 0.866 37 H 0.126 0.874 38 H 0.227 0.773 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 48.443 -5.458 38.014 61.819 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 -0.253 4.253 2 C -0.096 4.096 3 C -0.210 4.210 4 C -0.158 4.158 5 C 0.100 3.900 6 H 0.278 0.722 7 N -0.653 5.653 8 S 2.787 3.213 9 O -0.871 6.871 10 O -0.883 6.883 11 C -0.806 4.806 12 C 0.012 3.988 13 C -0.191 4.191 14 C 0.473 3.527 15 F -0.284 7.284 16 F -0.563 7.563 17 F -0.604 7.604 18 F -0.602 7.602 19 F -0.567 7.567 20 C -0.199 4.199 21 C 0.038 3.962 22 C 0.341 3.659 23 O -0.125 6.125 24 O -0.139 6.139 25 H 0.044 0.956 26 H 0.076 0.924 27 H 0.113 0.887 28 H 0.131 0.869 29 H 0.092 0.908 30 H 0.123 0.877 31 H 0.066 0.934 32 H 0.210 0.790 33 H 0.194 0.806 34 H 0.337 0.663 35 H 0.252 0.748 36 H 0.152 0.848 37 H 0.144 0.856 38 H 0.244 0.756 Dipole moment (debyes) X Y Z Total from point charges 48.756 -6.762 38.604 62.555 hybrid contribution -2.968 1.379 -2.197 3.942 sum 45.787 -5.382 36.407 58.744 Atomic orbital electron populations 1.22467 0.96320 1.02615 1.03912 1.21825 0.94373 0.98351 0.95099 1.21996 1.03769 0.92214 1.02997 1.24129 1.11355 0.75733 1.04617 1.28215 1.02231 0.91027 0.68551 0.72237 1.58805 1.31659 1.47642 1.27223 1.03045 0.72635 0.71886 0.73777 1.93791 1.61259 1.76326 1.55752 1.93796 1.79248 1.53844 1.61427 1.30936 1.16919 1.23822 1.08917 1.21438 0.86231 0.89853 1.01261 1.21839 1.03718 1.01030 0.92491 1.25733 0.62426 0.81264 0.83279 1.99921 1.51667 1.76837 1.99940 1.99888 1.72786 1.91910 1.91748 1.99900 1.93167 1.67588 1.99735 1.99879 1.82145 1.91095 1.87075 1.99881 1.89838 1.87051 1.79919 1.21807 0.89439 1.04698 1.03998 1.21270 0.97001 0.86808 0.91156 1.22760 0.82182 0.78567 0.82393 1.91506 1.58971 1.62186 0.99880 1.91487 1.37466 1.35472 1.49519 0.95574 0.92393 0.88689 0.86898 0.90766 0.87670 0.93355 0.79038 0.80623 0.66309 0.74819 0.84823 0.85585 0.75615 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 132. 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 -0.20 -1.10 8.97 71.98 0.65 -0.45 16 2 C -0.08 0.77 2.86 -10.79 -0.03 0.74 16 3 C -0.15 1.03 9.19 71.98 0.66 1.69 16 4 C -0.12 2.87 4.25 30.59 0.13 3.00 16 5 C 0.24 -4.88 2.52 44.24 0.11 -4.77 16 6 H 0.26 -5.80 5.46 -2.38 -0.01 -5.81 16 7 N -0.89 17.25 4.34 -172.52 -0.75 16.50 16 8 S 2.70 -11.48 5.65 -56.49 -0.32 -11.80 16 9 O -0.88 -0.61 17.28 -128.00 -2.21 -2.82 16 10 O -0.89 0.93 17.05 -128.00 -2.18 -1.25 16 11 C -0.72 -8.66 5.77 22.27 0.13 -8.53 16 12 C 0.03 0.60 7.34 22.27 0.16 0.76 16 13 C -0.17 -8.31 8.62 22.27 0.19 -8.12 16 14 C 0.48 32.67 4.82 22.27 0.11 32.78 16 15 F -0.28 -32.96 16.66 44.97 0.75 -32.21 16 16 F -0.57 -58.22 15.31 44.97 0.69 -57.53 16 17 F -0.61 -64.78 15.32 44.97 0.69 -64.09 16 18 F -0.60 -65.06 15.32 44.97 0.69 -64.37 16 19 F -0.57 -58.18 15.31 44.97 0.69 -57.49 16 20 C -0.18 -9.10 8.62 22.27 0.19 -8.91 16 21 C 0.06 1.24 9.52 22.27 0.21 1.45 16 22 C 0.54 -9.45 7.36 71.24 0.52 -8.92 16 23 O -0.24 3.10 18.00 19.05 0.34 3.44 16 24 O -0.25 3.44 17.36 19.04 0.33 3.77 16 25 H 0.02 0.57 8.14 -2.38 -0.02 0.55 16 26 H 0.06 0.21 4.82 -2.39 -0.01 0.20 16 27 H 0.09 0.17 8.14 -2.39 -0.02 0.15 16 28 H 0.11 -1.51 7.59 -2.39 -0.02 -1.52 16 29 H 0.07 -0.50 8.14 -2.39 -0.02 -0.52 16 30 H 0.10 -1.47 8.14 -2.38 -0.02 -1.49 16 31 H 0.05 0.14 8.14 -2.39 -0.02 0.12 16 32 H 0.19 -6.54 8.14 -2.39 -0.02 -6.56 16 33 H 0.18 -4.84 8.14 -2.39 -0.02 -4.86 16 34 H 0.49 -14.59 8.84 -96.75 -0.85 -15.45 16 35 H 0.24 0.73 7.62 -2.91 -0.02 0.71 16 36 H 0.13 7.64 7.40 -2.91 -0.02 7.61 16 37 H 0.13 7.58 7.40 -2.91 -0.02 7.56 16 38 H 0.23 1.89 7.62 -2.91 -0.02 1.86 16 Total: -1.00 -285.22 351.18 0.63 -284.59 By element: Atomic # 1 Polarization: -16.32 SS G_CDS: -1.12 Total: -17.44 kcal Atomic # 6 Polarization: -2.33 SS G_CDS: 3.04 Total: 0.71 kcal Atomic # 7 Polarization: 17.25 SS G_CDS: -0.75 Total: 16.50 kcal Atomic # 8 Polarization: 6.85 SS G_CDS: -3.72 Total: 3.13 kcal Atomic # 9 Polarization: -279.20 SS G_CDS: 3.50 Total: -275.70 kcal Atomic # 16 Polarization: -11.48 SS G_CDS: -0.32 Total: -11.80 kcal Total: -285.22 0.63 -284.59 kcal The number of atoms in the molecule is 38 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. REAL300010785697.mol2 39 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 468.232 kcal (2) G-P(sol) polarization free energy of solvation -285.224 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 183.008 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.632 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -284.592 kcal (6) G-S(sol) free energy of system = (1) + (5) 183.640 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.77 seconds