Wall clock time and date at job start Mon Jan 13 2020 21:31:55 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 1.21920 * 1 3 3 O 1.21916 * 120.00634 * 2 1 4 4 C 1.50700 * 119.99474 * 179.72648 * 2 1 3 5 5 N 1.46503 * 115.54808 * 211.25143 * 4 2 1 6 6 S 1.65600 * 119.99914 * 65.94356 * 5 4 2 7 7 O 1.42092 * 106.40180 * 177.44556 * 6 5 4 8 8 O 1.42100 * 106.40268 * 310.36766 * 6 5 4 9 9 C 1.76204 * 107.21711 * 63.90628 * 6 5 4 10 10 C 1.38216 * 119.99604 * 270.27069 * 9 6 5 11 11 C 1.38261 * 119.99516 * 179.97438 * 10 9 6 12 12 C 1.38217 * 120.00243 * 359.97438 * 11 10 9 13 13 C 1.38257 * 119.99865 * 359.97327 * 12 11 10 14 Xx 1.81004 * 119.99879 * 179.97438 * 13 12 11 15 14 F 9.41900 * 109.66949 * 146.41777 * 2 1 3 16 15 F 1.61000 * 89.99910 * 314.99911 * 14 13 12 17 16 F 1.61004 * 89.99660 * 135.00128 * 14 13 12 18 17 F 1.61000 * 89.99556 * 45.00185 * 14 13 12 19 18 F 1.60998 * 89.99834 * 225.00133 * 14 13 12 20 19 C 1.38217 * 120.00021 * 359.81964 * 13 12 11 21 20 C 1.53008 * 117.50114 * 356.96177 * 4 2 1 22 21 C 1.53002 * 59.99933 * 107.48872 * 21 4 2 23 22 H 0.97003 * 119.99708 * 245.93718 * 5 4 2 24 23 H 1.07996 * 120.00455 * 359.97438 * 10 9 6 25 24 H 1.08001 * 119.99588 * 179.97438 * 11 10 9 26 25 H 1.07996 * 119.99783 * 179.97438 * 12 11 10 27 26 H 1.07994 * 120.00153 * 180.02562 * 20 13 12 28 27 H 1.08996 * 117.49436 * 214.97996 * 21 4 2 29 28 H 1.09002 * 117.49473 * 359.97438 * 21 4 2 30 29 H 1.09000 * 117.50089 * 252.51269 * 22 21 4 31 30 H 1.08997 * 117.49573 * 107.48872 * 22 21 4 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 0.0062 5 7 3.2671 -1.2842 0.6919 6 16 3.3333 -1.0414 2.3286 7 8 4.7034 -1.1353 2.6931 8 8 2.5342 0.1024 2.5973 9 6 2.5209 -2.4062 3.0916 10 6 1.1623 -2.3509 3.3398 11 6 0.5247 -3.4221 3.9379 12 6 1.2458 -4.5483 4.2872 13 6 2.6046 -4.6040 4.0379 14 9 4.3896 -7.3890 4.9060 15 9 2.8065 -6.1105 5.9242 16 9 4.2915 -6.0466 3.0677 17 9 2.3935 -7.0116 3.8743 18 9 4.7044 -5.1455 5.1175 19 6 3.2412 -3.5349 3.4360 20 6 1.1520 -2.5942 0.0843 21 6 1.8399 -2.2034 -1.2253 22 1 4.0854 -1.4126 0.1871 23 1 0.5988 -1.4711 3.0665 24 1 -0.5368 -3.3787 4.1323 25 1 0.7478 -5.3848 4.7548 26 1 4.3025 -3.5786 3.2409 27 1 1.5753 -3.4269 0.6461 28 1 0.0673 -2.4982 0.1316 29 1 1.2077 -1.8502 -2.0400 30 1 2.7156 -2.7790 -1.5250 RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300007652713.mol2 31 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 21:31:55 Heat of formation + Delta-G solvation = 237.311676 kcal Electronic energy + Delta-G solvation = -30215.548916 eV Core-core repulsion = 24728.479819 eV Total energy + Delta-G solvation = -5487.069098 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 334.036 amu Computer time = 13.31 seconds Orbital eigenvalues (eV) -43.61777 -41.19145 -40.80018 -40.23644 -40.15261 -40.06956 -40.02420 -40.00341 -39.28029 -38.52733 -37.91422 -35.03770 -32.94445 -32.04684 -27.07292 -24.93929 -24.50252 -23.74496 -22.93791 -21.59138 -20.29633 -19.73221 -18.97043 -18.67641 -18.51009 -17.83177 -17.46702 -17.12433 -16.28289 -15.96577 -15.36617 -14.83247 -14.61543 -14.17111 -14.06051 -13.94522 -13.78932 -13.77834 -13.59443 -13.33273 -13.19642 -13.04505 -12.79503 -12.35925 -11.86416 -11.69230 -11.36870 -11.06809 -10.86684 -10.80710 -10.72454 -10.37768 -10.14300 -9.95053 -9.88774 -9.60768 -9.31270 -9.28626 -9.26647 -8.23746 -5.67375 -2.74500 -2.07231 -1.03492 -0.86366 -0.22163 -0.15007 0.35605 0.66610 1.08848 1.47657 1.68713 1.91653 2.15260 2.20799 2.56297 3.30776 3.43710 3.53962 3.76810 3.78667 4.02089 4.13517 4.23219 4.32183 4.37564 4.41219 4.46345 4.55219 4.79343 4.83668 5.29583 5.37437 Molecular weight = 334.04amu Principal moments of inertia in cm(-1) A = 0.018978 B = 0.004758 C = 0.004576 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1475.004152 B = 5883.380088 C = 6117.631986 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.275 6.275 2 C 0.553 3.447 3 O -0.268 6.268 4 C 0.093 3.907 5 N -0.868 5.868 6 S 2.684 3.316 7 O -0.923 6.923 8 O -0.884 6.884 9 C -0.658 4.658 10 C -0.021 4.021 11 C -0.056 4.056 12 C -0.092 4.092 13 C 0.411 3.589 14 F -0.346 7.346 15 F -0.590 7.590 16 F -0.573 7.573 17 F -0.568 7.568 18 F -0.592 7.592 19 C -0.050 4.050 20 C -0.022 4.022 21 C -0.005 4.005 22 H 0.480 0.520 23 H 0.243 0.757 24 H 0.233 0.767 25 H 0.130 0.870 26 H 0.137 0.863 27 H 0.163 0.837 28 H 0.230 0.770 29 H 0.235 0.765 30 H 0.197 0.803 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -21.375 38.343 -37.094 57.472 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 -0.162 6.162 2 C 0.358 3.642 3 O -0.158 6.158 4 C -0.028 4.028 5 N -0.630 5.630 6 S 2.773 3.227 7 O -0.913 6.913 8 O -0.874 6.874 9 C -0.743 4.743 10 C -0.039 4.039 11 C -0.074 4.074 12 C -0.111 4.111 13 C 0.401 3.599 14 F -0.346 7.346 15 F -0.587 7.587 16 F -0.570 7.570 17 F -0.565 7.565 18 F -0.589 7.589 19 C -0.069 4.069 20 C -0.063 4.063 21 C -0.045 4.045 22 H 0.329 0.671 23 H 0.259 0.741 24 H 0.250 0.750 25 H 0.148 0.852 26 H 0.154 0.846 27 H 0.181 0.819 28 H 0.247 0.753 29 H 0.251 0.749 30 H 0.215 0.785 Dipole moment (debyes) X Y Z Total from point charges -21.363 39.765 -36.502 58.052 hybrid contribution 2.180 -2.605 1.484 3.707 sum -19.184 37.160 -35.017 54.545 Atomic orbital electron populations 1.91381 1.07357 1.54953 1.62550 1.21645 0.87412 0.81405 0.73744 1.91444 1.60197 0.98149 1.65973 1.28413 0.90586 0.65107 1.18674 1.57815 1.16789 1.57658 1.30754 1.03166 0.73928 0.73183 0.72422 1.93799 1.33268 1.85912 1.78309 1.93775 1.70261 1.42276 1.81069 1.30601 1.07206 1.13019 1.23498 1.21979 0.89688 0.99755 0.92483 1.22030 1.02939 0.86570 0.95868 1.22428 0.89837 1.02210 0.96585 1.24886 0.80724 0.59916 0.94374 2.00000 1.97383 1.90674 1.46505 1.99882 1.97304 1.88620 1.72935 1.99872 1.95757 1.97931 1.63433 1.99876 1.85985 1.92458 1.78195 1.99881 1.91729 1.80012 1.87311 1.20912 1.02626 0.88579 0.94798 1.27738 1.08533 0.78434 0.91579 1.26434 1.07052 0.81638 0.89330 0.67092 0.74126 0.75043 0.85195 0.84557 0.81906 0.75316 0.74874 0.78524 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 403. 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 -0.27 3.31 17.16 19.06 0.33 3.64 16 2 C 0.55 -6.95 6.61 71.24 0.47 -6.48 16 3 O -0.27 1.34 17.28 22.29 0.39 1.73 16 4 C 0.09 -1.65 2.62 2.86 0.01 -1.64 16 5 N -0.87 7.88 5.79 -155.16 -0.90 6.98 16 6 S 2.68 23.11 5.73 -56.49 -0.32 22.78 16 7 O -0.92 -20.59 17.28 -128.00 -2.21 -22.80 16 8 O -0.88 -5.58 15.46 -123.71 -1.91 -7.49 16 9 C -0.66 -13.36 5.16 22.27 0.12 -13.24 16 10 C -0.02 -0.20 8.82 22.27 0.20 0.00 16 11 C -0.06 -1.07 10.05 22.27 0.22 -0.85 16 12 C -0.09 -4.41 8.62 22.27 0.19 -4.21 16 13 C 0.41 27.09 4.82 22.27 0.11 27.20 16 14 F -0.35 -40.65 16.66 44.97 0.75 -39.90 16 15 F -0.59 -63.17 15.31 44.97 0.69 -62.49 16 16 F -0.57 -57.32 15.31 44.97 0.69 -56.63 16 17 F -0.57 -57.91 15.32 44.97 0.69 -57.23 16 18 F -0.59 -63.23 15.31 44.97 0.69 -62.54 16 19 C -0.05 -2.34 8.10 22.27 0.18 -2.16 16 20 C -0.02 0.46 8.85 30.60 0.27 0.74 16 21 C -0.01 0.15 10.16 30.60 0.31 0.47 16 22 H 0.48 -7.64 8.96 -96.74 -0.87 -8.50 16 23 H 0.24 -1.82 7.62 -2.91 -0.02 -1.84 16 24 H 0.23 1.12 8.06 -2.91 -0.02 1.10 16 25 H 0.13 7.45 7.40 -2.91 -0.02 7.43 16 26 H 0.14 7.62 6.96 -2.91 -0.02 7.60 16 27 H 0.16 -2.35 7.79 -2.39 -0.02 -2.37 16 28 H 0.23 -6.75 7.67 -2.39 -0.02 -6.77 16 29 H 0.24 -8.77 8.14 -2.39 -0.02 -8.79 16 30 H 0.20 -6.18 8.14 -2.39 -0.02 -6.20 16 Total: -1.00 -292.41 301.17 -0.09 -292.50 By element: Atomic # 1 Polarization: -17.32 SS G_CDS: -1.03 Total: -18.35 kcal Atomic # 6 Polarization: -2.26 SS G_CDS: 2.07 Total: -0.19 kcal Atomic # 7 Polarization: 7.88 SS G_CDS: -0.90 Total: 6.98 kcal Atomic # 8 Polarization: -21.52 SS G_CDS: -3.41 Total: -24.93 kcal Atomic # 9 Polarization: -282.29 SS G_CDS: 3.50 Total: -278.79 kcal Atomic # 16 Polarization: 23.11 SS G_CDS: -0.32 Total: 22.78 kcal Total: -292.41 -0.09 -292.50 kcal The number of atoms in the molecule is 30 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. REAL300007652713.mol2 31 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 529.810 kcal (2) G-P(sol) polarization free energy of solvation -292.411 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 237.399 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.087 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -292.498 kcal (6) G-S(sol) free energy of system = (1) + (5) 237.312 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.31 seconds