Wall clock time and date at job start Wed Jan 15 2020 14:21:47 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 7 6 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 8 7 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 9 8 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46497 * 119.99525 * 0.02562 * 10 2 1 12 11 C 1.52999 * 109.46992 * 179.97438 * 11 10 2 13 12 O 1.42895 * 109.47159 * 64.99731 * 12 11 10 14 13 C 1.53001 * 109.47200 * 184.99961 * 12 11 10 15 14 N 1.46509 * 109.47219 * 179.97438 * 14 12 11 16 15 C 1.34773 * 120.00130 * 180.02562 * 15 14 12 17 16 O 1.21595 * 119.99734 * 0.02562 * 16 15 14 18 17 C 1.47510 * 120.00118 * 180.02562 * 16 15 14 19 18 N 1.31175 * 122.57702 * 0.29344 * 18 16 15 20 19 S 1.56192 * 108.93526 * 179.97438 * 19 18 16 21 20 N 1.69342 * 97.40173 * 359.97438 * 20 19 18 22 21 C 1.30933 * 106.29542 * 359.75284 * 21 20 19 23 22 O 1.35788 * 123.73852 * 180.02562 * 22 21 20 24 23 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 25 24 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 26 25 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 27 26 H 1.08995 * 109.47421 * 299.99467 * 11 10 2 28 27 H 1.09001 * 109.47621 * 60.00103 * 11 10 2 29 28 H 1.09007 * 109.47508 * 304.99882 * 12 11 10 30 29 H 0.96701 * 113.99770 * 60.00399 * 13 12 11 31 30 H 1.08994 * 109.47308 * 299.99966 * 14 12 11 32 31 H 1.09003 * 109.47254 * 60.00178 * 14 12 11 33 32 H 0.96998 * 119.99864 * 0.02562 * 15 14 12 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 -0.0747 1.9407 -1.1394 6 9 1.6549 3.4209 1.1379 7 9 -0.0757 1.9413 1.1376 8 9 1.6557 3.4205 -1.1390 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 6 2.1486 -3.5987 0.0164 12 8 2.8909 -3.5853 1.2374 13 6 1.3878 -4.9207 -0.1034 14 7 2.3399 -6.0343 -0.0991 15 6 1.8941 -7.3024 -0.1959 16 8 0.7017 -7.5224 -0.2872 17 6 2.8527 -8.4236 -0.1910 18 7 4.1482 -8.2448 -0.0893 19 16 4.8558 -9.6370 -0.1167 20 7 3.4621 -10.5870 -0.2676 21 6 2.4510 -9.7554 -0.2872 22 8 1.1552 -10.1462 -0.3979 23 1 2.5930 1.3630 0.8901 24 1 2.5930 1.3630 -0.8899 25 1 2.8568 -1.1670 0.0053 26 1 0.5274 -2.4895 0.9013 27 1 0.5280 -2.4978 -0.8787 28 1 2.8328 -3.4956 -0.8259 29 1 2.3449 -3.6733 2.0306 30 1 0.7037 -5.0239 0.7388 31 1 0.8216 -4.9310 -1.0348 32 1 3.2911 -5.8587 -0.0267 RHF calculation, no. of doubly occupied orbitals= 64 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032505091.mol2 33 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 14:21:47 Heat of formation + Delta-G solvation = 165.467617 kcal Electronic energy + Delta-G solvation = -30538.949515 eV Core-core repulsion = 24669.638194 eV Total energy + Delta-G solvation = -5869.311320 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 353.053 amu Computer time = 14.27 seconds Orbital eigenvalues (eV) -44.25235 -44.09060 -43.89294 -43.80536 -43.19071 -41.42095 -41.18744 -39.65155 -38.68232 -35.97104 -35.43145 -34.55549 -32.41303 -32.10722 -30.33258 -27.76096 -25.90662 -23.09540 -22.38568 -21.97211 -20.85056 -19.53973 -18.99581 -18.69682 -17.87115 -17.72406 -17.11049 -16.67819 -16.53741 -16.37634 -15.42284 -15.34764 -15.28409 -14.97562 -14.93461 -14.80892 -14.57419 -14.50306 -14.44845 -14.07113 -13.98206 -13.92218 -13.71195 -13.60356 -13.58594 -13.44816 -13.34067 -13.27664 -13.11850 -12.57693 -12.37700 -12.24445 -12.09915 -11.65098 -11.60536 -11.39169 -11.26724 -11.05968 -10.96240 -10.57500 -10.54998 -10.14035 -9.87705 -8.56255 -5.00586 -4.53713 -2.81114 -0.41116 0.77561 0.86583 1.09901 1.33130 1.57705 2.12875 2.50517 2.83843 3.10676 3.19686 3.37088 3.55039 3.68713 3.91304 3.97724 4.16329 4.35838 4.61518 4.64376 4.72711 4.81160 4.98611 5.38333 5.90941 6.20526 6.57491 6.60539 6.70473 7.10668 7.25742 Molecular weight = 353.05amu Principal moments of inertia in cm(-1) A = 0.030352 B = 0.001778 C = 0.001725 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 922.288220 B =15740.638071 C =16224.155812 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.514 6.514 2 C 0.462 3.538 3 C 0.379 3.621 4 F -0.244 7.244 5 F -0.131 7.131 6 F -0.189 7.189 7 F -0.134 7.134 8 F -0.186 7.186 9 N -0.675 5.675 10 C 0.095 3.905 11 C 0.112 3.888 12 O -0.556 6.556 13 C 0.082 3.918 14 N -0.694 5.694 15 C 0.601 3.399 16 O -0.557 6.557 17 C -0.085 4.085 18 N -0.466 5.466 19 S 0.514 5.486 20 N -0.645 5.645 21 C 0.353 3.647 22 O -0.733 6.733 23 H 0.250 0.750 24 H 0.251 0.749 25 H 0.435 0.565 26 H 0.085 0.915 27 H 0.090 0.910 28 H 0.140 0.860 29 H 0.393 0.607 30 H 0.070 0.930 31 H 0.076 0.924 32 H 0.419 0.581 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.794 24.888 1.847 28.515 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 -0.390 6.390 2 C 0.246 3.754 3 C 0.336 3.664 4 F -0.244 7.244 5 F -0.130 7.130 6 F -0.188 7.188 7 F -0.132 7.132 8 F -0.184 7.184 9 N -0.331 5.331 10 C -0.029 4.029 11 C 0.051 3.949 12 O -0.364 6.364 13 C -0.042 4.042 14 N -0.349 5.349 15 C 0.383 3.617 16 O -0.433 6.433 17 C -0.274 4.274 18 N -0.316 5.316 19 S 0.554 5.446 20 N -0.519 5.519 21 C 0.137 3.863 22 O -0.646 6.646 23 H 0.267 0.733 24 H 0.267 0.733 25 H 0.276 0.724 26 H 0.103 0.897 27 H 0.108 0.892 28 H 0.158 0.842 29 H 0.244 0.756 30 H 0.088 0.912 31 H 0.095 0.905 32 H 0.257 0.743 Dipole moment (debyes) X Y Z Total from point charges 13.934 24.029 1.441 27.814 hybrid contribution -2.307 0.544 0.260 2.384 sum 11.627 24.573 1.700 27.238 Atomic orbital electron populations 1.91089 1.15001 1.85664 1.47265 1.20711 0.89376 0.85999 0.79322 1.32567 0.61287 0.54532 1.17991 1.99999 1.62767 1.61617 1.99995 1.99921 1.76141 1.39365 1.97530 1.99918 1.39666 1.83760 1.95444 1.99920 1.76564 1.39307 1.97458 1.99918 1.39593 1.83411 1.95525 1.45309 1.12205 1.02287 1.73283 1.22101 0.94829 0.80860 1.05084 1.22170 0.93512 0.89041 0.90129 1.86593 1.38197 1.95715 1.15882 1.22141 0.92469 0.85912 1.03690 1.45372 1.11835 1.03247 1.74452 1.16932 0.85846 0.82486 0.76464 1.90794 1.17274 1.84747 1.50516 1.22568 0.89943 0.96940 1.17965 1.71950 1.10231 1.33214 1.16184 1.80995 1.18615 0.85810 1.59196 1.77085 1.02110 1.28658 1.44007 1.21205 0.91657 0.87716 0.85700 1.93850 1.12245 1.86193 1.72294 0.73344 0.73262 0.72354 0.89658 0.89203 0.84210 0.75619 0.91152 0.90538 0.74333 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 367. 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 -0.51 -8.99 12.46 -3.04 -0.04 -9.03 16 2 C 0.46 1.33 7.15 87.66 0.63 1.96 16 3 C 0.38 -1.62 5.47 71.24 0.39 -1.23 16 4 F -0.24 -8.65 16.66 44.97 0.75 -7.90 16 5 F -0.13 -3.27 13.72 44.97 0.62 -2.66 16 6 F -0.19 -3.64 15.87 44.97 0.71 -2.93 16 7 F -0.13 -3.35 13.70 44.97 0.62 -2.74 16 8 F -0.19 -3.55 15.88 44.97 0.71 -2.83 16 9 N -0.67 2.17 5.50 -463.07 -2.55 -0.38 16 10 C 0.09 0.33 5.31 86.38 0.46 0.79 16 11 C 0.11 0.60 3.09 30.59 0.09 0.69 16 12 O -0.56 -2.97 13.03 -148.98 -1.94 -4.92 16 13 C 0.08 1.47 5.34 86.38 0.46 1.94 16 14 N -0.69 -19.34 5.44 -466.28 -2.54 -21.88 16 15 C 0.60 26.89 7.81 86.69 0.68 27.56 16 16 O -0.56 -30.37 15.72 13.47 0.21 -30.16 16 17 C -0.09 -4.25 6.69 41.98 0.28 -3.97 16 18 N -0.47 -18.67 10.83 -77.91 -0.84 -19.52 16 19 S 0.51 20.06 24.20 -56.49 -1.37 18.69 16 20 N -0.65 -35.80 12.18 -177.21 -2.16 -37.96 16 21 C 0.35 21.86 8.19 85.12 0.70 22.56 16 22 O -0.73 -54.78 17.64 -73.69 -1.30 -56.08 16 23 H 0.25 -4.16 7.65 -2.38 -0.02 -4.18 16 24 H 0.25 -4.24 7.65 -2.39 -0.02 -4.26 16 25 H 0.44 -5.11 8.47 -92.71 -0.79 -5.90 16 26 H 0.09 0.47 8.14 -2.39 -0.02 0.45 16 27 H 0.09 0.55 8.14 -2.39 -0.02 0.53 16 28 H 0.14 0.26 8.14 -2.38 -0.02 0.24 16 29 H 0.39 0.89 9.05 -74.06 -0.67 0.22 16 30 H 0.07 1.37 8.14 -2.39 -0.02 1.35 16 31 H 0.08 1.50 8.14 -2.39 -0.02 1.48 16 32 H 0.42 9.86 7.84 -92.71 -0.73 9.14 16 Total: -1.00 -123.15 323.24 -7.74 -130.89 By element: Atomic # 1 Polarization: 1.38 SS G_CDS: -2.32 Total: -0.93 kcal Atomic # 6 Polarization: 46.62 SS G_CDS: 3.69 Total: 50.30 kcal Atomic # 7 Polarization: -71.65 SS G_CDS: -8.09 Total: -79.73 kcal Atomic # 8 Polarization: -97.11 SS G_CDS: -3.07 Total: -100.18 kcal Atomic # 9 Polarization: -22.46 SS G_CDS: 3.41 Total: -19.05 kcal Atomic # 16 Polarization: 20.06 SS G_CDS: -1.37 Total: 18.69 kcal Total: -123.15 -7.74 -130.89 kcal The number of atoms in the molecule is 32 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. REAL300032505091.mol2 33 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 296.362 kcal (2) G-P(sol) polarization free energy of solvation -123.152 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 173.210 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.743 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -130.894 kcal (6) G-S(sol) free energy of system = (1) + (5) 165.468 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.27 seconds