Wall clock time and date at job start Thu Jan 16 2020 19:15:42 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 1.52998 * 1 3 3 C 1.52998 * 109.47453 * 2 1 4 4 N 1.46501 * 109.47023 * 295.00133 * 3 2 1 5 5 C 1.34778 * 119.99598 * 179.97438 * 4 3 2 6 6 O 1.21277 * 120.00450 * 0.02562 * 5 4 3 7 7 C 1.50702 * 119.99736 * 179.97438 * 5 4 3 8 Xx 1.80996 * 109.47215 * 180.02562 * 7 5 4 9 8 F 7.87928 * 98.81495 * 339.21892 * 2 1 3 10 9 F 1.61001 * 89.99925 * 314.99952 * 8 7 5 11 10 F 1.60993 * 90.00163 * 135.00343 * 8 7 5 12 11 F 1.60996 * 90.00158 * 45.00167 * 8 7 5 13 12 F 1.61009 * 89.99928 * 224.99971 * 8 7 5 14 13 C 1.53000 * 109.47238 * 120.00489 * 2 1 3 15 14 N 1.46490 * 109.47484 * 64.99738 * 14 2 1 16 15 C 1.46499 * 120.00092 * 90.00255 * 15 14 2 17 16 C 1.34779 * 120.00384 * 270.00228 * 15 14 2 18 17 O 1.21603 * 119.99627 * 5.19586 * 17 15 14 19 18 C 1.47505 * 120.00719 * 185.19675 * 17 15 14 20 19 N 1.31176 * 122.57353 * 6.28041 * 19 17 15 21 20 S 1.56200 * 108.93569 * 179.97438 * 20 19 17 22 21 N 1.69350 * 97.39873 * 359.97438 * 21 20 19 23 22 C 1.30931 * 106.29496 * 359.74880 * 22 21 20 24 23 O 1.35790 * 123.73621 * 179.97438 * 23 22 21 25 24 H 1.08994 * 109.46928 * 60.00086 * 1 2 3 26 25 H 1.08999 * 109.47089 * 180.02562 * 1 2 3 27 26 H 1.09001 * 109.46811 * 299.99712 * 1 2 3 28 27 H 1.09002 * 109.47333 * 240.00272 * 2 1 3 29 28 H 1.08999 * 109.46908 * 54.99787 * 3 2 1 30 29 H 1.09003 * 109.47371 * 174.99913 * 3 2 1 31 30 H 0.96996 * 120.00191 * 359.97438 * 4 3 2 32 31 H 1.08997 * 109.47242 * 300.00627 * 7 5 4 33 32 H 1.09003 * 109.47098 * 60.00158 * 7 5 4 34 33 H 1.09002 * 109.47323 * 185.00197 * 14 2 1 35 34 H 1.09002 * 109.47080 * 304.99636 * 14 2 1 36 35 H 1.09001 * 109.47140 * 95.32651 * 16 15 14 37 36 H 1.09006 * 109.47382 * 215.32648 * 16 15 14 38 37 H 1.08996 * 109.47245 * 335.32194 * 16 15 14 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 2.0401 1.4425 0.0000 4 7 1.6525 2.0975 -1.2518 5 6 1.9957 3.3816 -1.4747 6 8 2.6257 3.9947 -0.6393 7 6 1.5975 4.0552 -2.7627 8 9 2.7374 7.2797 -2.7625 9 9 1.6810 5.9454 -1.2499 10 9 2.7205 5.5781 -4.2753 11 9 3.6270 5.2575 -2.2114 12 9 0.7746 6.2659 -3.3139 13 6 2.0400 -0.7214 1.2492 14 7 1.6525 -2.1328 1.1905 15 6 2.5428 -3.1113 0.5611 16 6 0.4769 -2.5314 1.7155 17 8 -0.3039 -1.7080 2.1528 18 6 0.1372 -3.9661 1.7597 19 7 0.9870 -4.9039 1.4146 20 16 0.3004 -6.2969 1.5828 21 7 -1.1985 -5.7358 2.1361 22 6 -1.1093 -4.4302 2.1782 23 8 -2.1220 -3.6175 2.5758 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.8934 -0.5138 -0.8900 28 1 1.6054 1.9815 0.8418 29 1 3.1264 1.4437 0.0896 30 1 1.1489 1.6070 -1.9201 31 1 2.0328 3.5163 -3.6042 32 1 0.5112 4.0535 -2.8529 33 1 3.1263 -0.6444 1.2951 34 1 1.6054 -0.2619 2.1370 35 1 3.1584 -3.5864 1.3249 36 1 1.9476 -3.8689 0.0512 37 1 3.1846 -2.6069 -0.1610 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. 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 REAL300033168177.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:15:42 Heat of formation + Delta-G solvation = 235.492814 kcal Electronic energy + Delta-G solvation = -33225.494240 eV Core-core repulsion = 27366.826394 eV Total energy + Delta-G solvation = -5858.667846 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 365.084 amu Computer time = 19.79 seconds Orbital eigenvalues (eV) -44.24933 -44.08819 -43.87927 -43.79275 -43.18236 -41.58302 -41.18988 -39.62461 -37.77333 -36.37467 -34.82707 -33.97325 -32.19090 -31.01867 -28.44162 -27.89539 -27.27018 -25.55717 -22.34555 -22.12532 -21.09563 -20.14654 -19.61582 -18.86601 -17.83883 -17.60441 -17.46821 -16.95624 -16.71641 -15.89628 -15.69331 -15.53623 -15.23641 -14.95910 -14.89052 -14.59954 -14.54109 -14.48185 -14.06885 -14.00850 -13.97635 -13.88164 -13.82826 -13.77559 -13.65979 -13.59104 -13.56439 -13.32872 -13.25460 -13.11348 -13.00899 -12.51928 -12.38365 -12.19362 -12.03143 -11.92458 -11.80476 -11.62809 -11.54951 -11.06100 -11.04596 -10.85637 -10.50766 -10.47515 -9.83735 -9.61131 -8.52561 -4.99873 -4.52996 -2.81985 -0.36841 0.82997 0.88276 1.15073 1.35889 1.62630 2.10201 2.54040 2.87787 3.09824 3.19058 3.67886 3.75133 3.89741 3.92366 4.06434 4.39490 4.45509 4.52866 4.67885 4.69110 4.74696 4.79737 4.87346 4.93616 4.99369 5.14827 5.25542 5.51352 5.73861 5.93369 6.17863 6.45845 6.62264 7.13605 7.28511 Molecular weight = 365.08amu Principal moments of inertia in cm(-1) A = 0.026346 B = 0.001853 C = 0.001815 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1062.507921 B =15107.675181 C =15420.744778 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.141 4.141 2 C -0.102 4.102 3 C 0.136 3.864 4 N -0.682 5.682 5 C 0.463 3.537 6 O -0.511 6.511 7 C 0.378 3.622 8 F -0.244 7.244 9 F -0.134 7.134 10 F -0.187 7.187 11 F -0.127 7.127 12 F -0.192 7.192 13 C 0.117 3.883 14 N -0.598 5.598 15 C 0.090 3.910 16 C 0.596 3.404 17 O -0.543 6.543 18 C -0.083 4.083 19 N -0.453 5.453 20 S 0.485 5.515 21 N -0.646 5.646 22 C 0.355 3.645 23 O -0.733 6.733 24 H 0.082 0.918 25 H 0.021 0.979 26 H 0.035 0.965 27 H 0.114 0.886 28 H 0.065 0.935 29 H 0.096 0.904 30 H 0.431 0.569 31 H 0.254 0.746 32 H 0.246 0.754 33 H 0.122 0.878 34 H 0.060 0.940 35 H 0.055 0.945 36 H 0.069 0.931 37 H 0.109 0.891 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.171 6.301 -16.886 22.323 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 -0.198 4.198 2 C -0.122 4.122 3 C 0.013 3.987 4 N -0.337 5.337 5 C 0.247 3.753 6 O -0.388 6.388 7 C 0.335 3.665 8 F -0.244 7.244 9 F -0.132 7.132 10 F -0.186 7.186 11 F -0.126 7.126 12 F -0.190 7.190 13 C -0.005 4.005 14 N -0.332 5.332 15 C -0.053 4.053 16 C 0.380 3.620 17 O -0.419 6.419 18 C -0.272 4.272 19 N -0.302 5.302 20 S 0.525 5.475 21 N -0.519 5.519 22 C 0.138 3.862 23 O -0.646 6.646 24 H 0.100 0.900 25 H 0.040 0.960 26 H 0.054 0.946 27 H 0.132 0.868 28 H 0.084 0.916 29 H 0.114 0.886 30 H 0.271 0.729 31 H 0.270 0.730 32 H 0.262 0.738 33 H 0.140 0.860 34 H 0.079 0.921 35 H 0.073 0.927 36 H 0.087 0.913 37 H 0.127 0.873 Dipole moment (debyes) X Y Z Total from point charges 13.384 5.577 -16.154 21.707 hybrid contribution -0.971 1.810 0.607 2.142 sum 12.413 7.387 -15.547 21.222 Atomic orbital electron populations 1.21823 0.95490 1.00788 1.01725 1.21704 0.95714 0.94387 1.00354 1.21434 1.01466 0.90982 0.84796 1.45565 1.56800 1.09191 1.22162 1.20673 0.82115 0.83526 0.88994 1.91066 1.38626 1.63273 1.45827 1.32590 1.02914 0.29696 1.01304 1.99999 1.89817 1.96281 1.38292 1.99921 1.98100 1.85414 1.29799 1.99918 1.93619 1.97222 1.27818 1.99921 1.85166 1.80659 1.46846 1.99918 1.66985 1.97936 1.54190 1.21636 1.01739 0.79009 0.98155 1.47629 1.17938 1.09703 1.57910 1.22090 0.93371 0.91753 0.98060 1.17016 0.82095 0.84659 0.78263 1.90785 1.49873 1.52922 1.48330 1.22684 0.93755 0.96363 1.14363 1.72608 1.33787 1.06008 1.17800 1.81130 1.00019 1.12890 1.53477 1.77095 1.19893 1.14068 1.40854 1.21215 0.91193 0.87436 0.86339 1.93845 1.43334 1.59729 1.67643 0.89950 0.96013 0.94585 0.86837 0.91628 0.88634 0.72872 0.73017 0.73810 0.86037 0.92106 0.92661 0.91277 0.87305 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 C -0.14 -2.96 7.74 71.98 0.56 -2.41 16 2 C -0.10 -1.26 2.63 -10.79 -0.03 -1.29 16 3 C 0.14 1.12 5.06 86.38 0.44 1.56 16 4 N -0.68 -0.69 5.28 -463.06 -2.45 -3.14 16 5 C 0.46 2.69 7.15 87.66 0.63 3.31 16 6 O -0.51 -10.02 12.46 -3.02 -0.04 -10.05 16 7 C 0.38 -0.61 5.47 71.24 0.39 -0.22 16 8 F -0.24 -8.96 16.66 44.97 0.75 -8.21 16 9 F -0.13 -3.67 13.71 44.97 0.62 -3.05 16 10 F -0.19 -3.82 15.87 44.97 0.71 -3.10 16 11 F -0.13 -3.28 13.71 44.97 0.62 -2.67 16 12 F -0.19 -4.15 15.88 44.97 0.71 -3.44 16 13 C 0.12 2.26 4.97 86.38 0.43 2.69 16 14 N -0.60 -16.92 2.76 -850.59 -2.35 -19.26 16 15 C 0.09 1.90 9.19 127.77 1.17 3.07 16 16 C 0.60 26.06 6.40 86.69 0.56 26.62 16 17 O -0.54 -28.19 13.14 13.28 0.17 -28.01 16 18 C -0.08 -4.07 6.45 41.98 0.27 -3.80 16 19 N -0.45 -17.86 7.65 -77.89 -0.60 -18.46 16 20 S 0.48 18.93 24.20 -56.49 -1.37 17.56 16 21 N -0.65 -35.77 12.18 -177.20 -2.16 -37.93 16 22 C 0.35 21.68 8.18 85.12 0.70 22.38 16 23 O -0.73 -53.96 17.66 -73.88 -1.30 -55.26 16 24 H 0.08 0.95 7.18 -2.39 -0.02 0.93 16 25 H 0.02 0.67 5.95 -2.39 -0.01 0.66 16 26 H 0.03 0.98 7.92 -2.39 -0.02 0.96 16 27 H 0.11 0.76 8.14 -2.39 -0.02 0.74 16 28 H 0.07 0.88 8.14 -2.39 -0.02 0.86 16 29 H 0.10 0.65 8.14 -2.39 -0.02 0.63 16 30 H 0.43 -3.20 7.66 -92.71 -0.71 -3.91 16 31 H 0.25 -3.77 7.65 -2.39 -0.02 -3.79 16 32 H 0.25 -3.20 7.65 -2.39 -0.02 -3.22 16 33 H 0.12 1.34 8.07 -2.39 -0.02 1.32 16 34 H 0.06 1.55 7.50 -2.39 -0.02 1.53 16 35 H 0.05 1.20 8.07 -2.39 -0.02 1.18 16 36 H 0.07 1.78 5.83 -2.38 -0.01 1.77 16 37 H 0.11 1.18 8.03 -2.39 -0.02 1.16 16 Total: -1.00 -119.78 340.35 -2.51 -122.29 By element: Atomic # 1 Polarization: 1.77 SS G_CDS: -0.94 Total: 0.82 kcal Atomic # 6 Polarization: 46.81 SS G_CDS: 5.11 Total: 51.92 kcal Atomic # 7 Polarization: -71.24 SS G_CDS: -7.55 Total: -78.79 kcal Atomic # 8 Polarization: -92.16 SS G_CDS: -1.17 Total: -93.33 kcal Atomic # 9 Polarization: -23.88 SS G_CDS: 3.41 Total: -20.47 kcal Atomic # 16 Polarization: 18.93 SS G_CDS: -1.37 Total: 17.56 kcal Total: -119.78 -2.51 -122.29 kcal The number of atoms in the molecule is 37 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. REAL300033168177.mol2 38 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 357.780 kcal (2) G-P(sol) polarization free energy of solvation -119.779 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 238.001 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.509 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -122.287 kcal (6) G-S(sol) free energy of system = (1) + (5) 235.493 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.79 seconds