Wall clock time and date at job start Thu Jan 16 2020 19:20:07 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 1.21281 * 1 3 3 C 1.50698 * 119.99889 * 2 1 4 Xx 1.80993 * 109.47301 * 359.97438 * 3 2 1 5 4 F 4.17171 * 69.38396 * 0.02562 * 2 1 3 6 5 F 1.61001 * 90.00293 * 135.00030 * 4 3 2 7 6 F 1.60996 * 90.00217 * 315.00311 * 4 3 2 8 7 F 1.60998 * 90.00045 * 225.00079 * 4 3 2 9 8 F 1.60998 * 89.99955 * 45.00079 * 4 3 2 10 9 N 1.34777 * 119.99778 * 179.72660 * 2 1 3 11 10 C 1.42111 * 121.47302 * 0.27869 * 10 2 1 12 11 C 1.56364 * 114.62479 * 276.09771 * 11 10 2 13 12 C 1.56365 * 107.27226 * 322.05658 * 12 11 10 14 13 N 1.42108 * 114.63118 * 322.05882 * 13 12 11 15 14 C 1.34782 * 121.47516 * 276.14376 * 14 13 12 16 15 O 1.21588 * 119.99679 * 175.81572 * 15 14 13 17 16 C 1.47512 * 119.99996 * 355.82011 * 15 14 13 18 17 N 1.31174 * 122.58035 * 6.02800 * 17 15 14 19 18 S 1.56191 * 108.93302 * 179.97438 * 18 17 15 20 19 N 1.69341 * 97.40238 * 0.02562 * 19 18 17 21 20 C 1.30923 * 106.29858 * 359.74578 * 20 19 18 22 21 O 1.35780 * 123.74117 * 179.97438 * 21 20 19 23 22 C 1.48548 * 117.04669 * 96.12070 * 14 13 12 24 23 C 1.46409 * 109.65928 * 279.49323 * 23 14 13 25 24 H 1.08992 * 109.46964 * 120.00370 * 3 2 1 26 25 H 1.08999 * 109.46893 * 239.99916 * 3 2 1 27 26 H 1.09004 * 108.45143 * 37.43366 * 11 10 2 28 27 H 1.09004 * 108.45104 * 154.76388 * 11 10 2 29 28 H 1.08995 * 109.89744 * 81.49987 * 12 11 10 30 29 H 1.08998 * 109.89562 * 202.61652 * 12 11 10 31 30 H 1.08996 * 108.45175 * 83.39374 * 13 12 11 32 31 H 1.09006 * 108.45155 * 200.72063 * 13 12 11 33 32 H 1.09000 * 109.44114 * 39.62862 * 23 14 13 34 33 H 1.08990 * 109.44153 * 159.52086 * 23 14 13 35 34 H 1.08997 * 109.43826 * 293.87503 * 24 23 14 36 35 H 1.09003 * 109.44240 * 173.98376 * 24 23 14 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 -0.2561 3.9046 0.0017 5 9 1.6550 3.4209 1.1379 6 9 -0.0748 1.9408 -1.1393 7 9 1.6559 3.4203 -1.1390 8 9 -0.0756 1.9413 1.1375 9 7 1.8867 -1.1672 0.0056 10 6 1.2079 -2.4158 0.0056 11 6 0.7582 -2.9128 1.4183 12 6 1.8896 -2.5296 2.4272 13 7 3.2090 -2.6659 1.9172 14 6 3.8496 -3.8517 1.9304 15 8 4.9477 -3.9552 1.4187 16 6 3.2184 -5.0240 2.5656 17 7 1.9917 -5.0009 3.0295 18 16 1.6502 -6.4021 3.6292 19 7 3.1372 -7.1456 3.3069 20 6 3.8783 -6.2434 2.7144 21 8 5.1514 -6.4676 2.2991 22 6 3.8507 -1.4437 1.3685 23 6 3.3717 -1.2054 0.0057 24 1 2.5929 1.3628 0.8899 25 1 2.5929 1.3628 -0.8900 26 1 0.3245 -2.3282 -0.6268 27 1 1.8668 -3.1666 -0.4307 28 1 -0.1740 -2.4252 1.7037 29 1 0.6233 -3.9943 1.4054 30 1 1.7432 -1.4937 2.7327 31 1 1.7937 -3.1623 3.3097 32 1 3.6002 -0.5891 1.9970 33 1 4.9323 -1.5775 1.3533 34 1 3.7179 -2.0076 -0.6460 35 1 3.7606 -0.2529 -0.3542 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300033193320.mol2 36 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 19:20:07 Heat of formation + Delta-G solvation = 267.568293 kcal Electronic energy + Delta-G solvation = -34750.997533 eV Core-core repulsion = 28921.032062 eV Total energy + Delta-G solvation = -5829.965470 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 10.97 seconds Orbital eigenvalues (eV) -44.25277 -44.00479 -43.99475 -43.82657 -43.30399 -42.21233 -41.14354 -39.57060 -38.21847 -36.15816 -34.61908 -34.07970 -32.25512 -31.36323 -29.84928 -27.35055 -26.81310 -24.51760 -23.65390 -21.57605 -20.37472 -20.05239 -19.68582 -18.80362 -18.05669 -17.63939 -17.23178 -16.85792 -16.60722 -15.95453 -15.72148 -15.55076 -15.18515 -14.96690 -14.95041 -14.75711 -14.64543 -14.47423 -14.31332 -14.17006 -14.09595 -13.92294 -13.78968 -13.66196 -13.54527 -13.42595 -13.38914 -13.33058 -13.13310 -12.87536 -12.70734 -12.57961 -12.32712 -12.08898 -11.97471 -11.91003 -11.68878 -11.37829 -11.19585 -11.02392 -10.88718 -10.51738 -10.11117 -9.84540 -9.69224 -8.54147 -5.02732 -4.58040 -2.88289 -0.38066 0.82448 0.90835 1.12638 1.33855 1.57699 1.96948 2.38079 2.51069 2.96545 3.09216 3.65332 3.75966 3.94454 3.97583 4.02601 4.08640 4.20422 4.26234 4.29573 4.60252 4.67250 4.72301 4.87885 4.88890 5.06692 5.11033 5.29902 5.60834 5.89227 6.19386 6.45709 6.51317 7.12832 7.20098 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.021723 B = 0.002993 C = 0.002821 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1288.674845 B = 9354.439004 C = 9924.452584 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.499 6.499 2 C 0.463 3.537 3 C 0.368 3.632 4 F -0.224 7.224 5 F -0.177 7.177 6 F -0.135 7.135 7 F -0.181 7.181 8 F -0.130 7.130 9 N -0.574 5.574 10 C 0.120 3.880 11 C -0.137 4.137 12 C 0.104 3.896 13 N -0.585 5.585 14 C 0.608 3.392 15 O -0.545 6.545 16 C -0.080 4.080 17 N -0.448 5.448 18 S 0.478 5.522 19 N -0.646 5.646 20 C 0.355 3.645 21 O -0.733 6.733 22 C 0.072 3.928 23 C 0.071 3.929 24 H 0.243 0.757 25 H 0.247 0.753 26 H 0.074 0.926 27 H 0.074 0.926 28 H 0.082 0.918 29 H 0.064 0.936 30 H 0.093 0.907 31 H 0.082 0.918 32 H 0.127 0.873 33 H 0.108 0.892 34 H 0.097 0.903 35 H 0.163 0.837 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.830 16.718 -5.026 17.873 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 -0.371 6.371 2 C 0.247 3.753 3 C 0.324 3.676 4 F -0.224 7.224 5 F -0.176 7.176 6 F -0.134 7.134 7 F -0.180 7.180 8 F -0.128 7.128 9 N -0.307 5.307 10 C -0.004 4.004 11 C -0.177 4.177 12 C -0.022 4.022 13 N -0.318 5.318 14 C 0.392 3.608 15 O -0.420 6.420 16 C -0.269 4.269 17 N -0.297 5.297 18 S 0.519 5.481 19 N -0.519 5.519 20 C 0.139 3.861 21 O -0.645 6.645 22 C -0.048 4.048 23 C -0.049 4.049 24 H 0.259 0.741 25 H 0.263 0.737 26 H 0.092 0.908 27 H 0.093 0.907 28 H 0.101 0.899 29 H 0.083 0.917 30 H 0.111 0.889 31 H 0.099 0.901 32 H 0.145 0.855 33 H 0.126 0.874 34 H 0.115 0.885 35 H 0.180 0.820 Dipole moment (debyes) X Y Z Total from point charges -4.952 15.750 -4.602 17.140 hybrid contribution 0.694 0.330 -0.509 0.922 sum -4.258 16.080 -5.112 17.402 Atomic orbital electron populations 1.91094 1.13923 1.85997 1.46134 1.20506 0.89357 0.85181 0.80219 1.32982 0.62007 0.55538 1.17029 2.00000 1.99951 1.99929 1.22562 1.99919 1.89004 1.97879 1.30780 1.99910 1.97652 1.92977 1.22844 1.99919 1.89900 1.97919 1.30234 1.99910 1.97678 1.91728 1.23490 1.47195 1.08146 1.03187 1.72205 1.21047 0.98197 0.83661 0.97485 1.23434 0.98398 1.01329 0.94575 1.21461 0.80738 1.02572 0.97423 1.46985 1.15656 1.07416 1.61778 1.16903 0.83746 0.81626 0.78491 1.90781 1.21238 1.83814 1.46217 1.22633 0.91848 0.99418 1.12958 1.72654 1.17052 1.26049 1.13940 1.81273 1.20249 0.95182 1.51410 1.77114 1.06957 1.30451 1.37362 1.21226 0.91995 0.86894 0.85994 1.93848 1.13336 1.88961 1.68393 1.21668 1.00900 0.86741 0.95532 1.22013 0.76146 1.08077 0.98650 0.74080 0.73660 0.90754 0.90738 0.89923 0.91739 0.88917 0.90073 0.85481 0.87419 0.88473 0.81967 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 233. 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 -0.50 -11.00 12.22 -3.03 -0.04 -11.04 16 2 C 0.46 4.62 7.02 87.66 0.62 5.24 16 3 C 0.37 0.49 3.97 71.24 0.28 0.77 16 4 F -0.22 -8.02 16.66 44.97 0.75 -7.27 16 5 F -0.18 -3.67 15.87 44.97 0.71 -2.95 16 6 F -0.14 -3.67 13.72 44.97 0.62 -3.05 16 7 F -0.18 -3.73 15.88 44.97 0.71 -3.02 16 8 F -0.13 -3.51 13.70 44.97 0.62 -2.89 16 9 N -0.57 -5.14 2.23 -831.85 -1.86 -6.99 16 10 C 0.12 2.05 5.13 88.35 0.45 2.50 16 11 C -0.14 -2.89 6.74 32.94 0.22 -2.67 16 12 C 0.10 2.24 4.68 88.35 0.41 2.66 16 13 N -0.59 -14.13 2.24 -835.67 -1.88 -16.01 16 14 C 0.61 24.33 7.69 86.69 0.67 25.00 16 15 O -0.54 -26.14 15.39 13.34 0.21 -25.94 16 16 C -0.08 -3.74 6.52 41.98 0.27 -3.47 16 17 N -0.45 -17.07 6.22 -77.93 -0.48 -17.56 16 18 S 0.48 18.53 24.20 -56.49 -1.37 17.16 16 19 N -0.65 -35.22 12.18 -177.23 -2.16 -37.38 16 20 C 0.36 21.14 8.18 85.12 0.70 21.84 16 21 O -0.73 -52.64 17.65 -73.76 -1.30 -53.95 16 22 C 0.07 0.73 5.76 83.95 0.48 1.21 16 23 C 0.07 0.25 5.68 83.95 0.48 0.72 16 24 H 0.24 -2.59 7.64 -2.39 -0.02 -2.61 16 25 H 0.25 -2.83 7.06 -2.39 -0.02 -2.84 16 26 H 0.07 1.36 7.62 -2.39 -0.02 1.34 16 27 H 0.07 1.46 7.62 -2.38 -0.02 1.45 16 28 H 0.08 1.69 8.14 -2.39 -0.02 1.67 16 29 H 0.06 1.69 6.87 -2.39 -0.02 1.67 16 30 H 0.09 1.38 7.62 -2.39 -0.02 1.36 16 31 H 0.08 2.25 5.31 -2.38 -0.01 2.23 16 32 H 0.13 0.07 7.80 -2.39 -0.02 0.05 16 33 H 0.11 1.37 7.37 -2.39 -0.02 1.36 16 34 H 0.10 0.81 7.80 -2.39 -0.02 0.79 16 35 H 0.16 -1.81 6.39 -2.39 -0.02 -1.83 16 Total: -1.00 -111.37 316.81 -1.09 -112.46 By element: Atomic # 1 Polarization: 4.84 SS G_CDS: -0.21 Total: 4.63 kcal Atomic # 6 Polarization: 49.21 SS G_CDS: 4.59 Total: 53.80 kcal Atomic # 7 Polarization: -71.57 SS G_CDS: -6.38 Total: -77.94 kcal Atomic # 8 Polarization: -89.78 SS G_CDS: -1.13 Total: -90.92 kcal Atomic # 9 Polarization: -22.60 SS G_CDS: 3.41 Total: -19.19 kcal Atomic # 16 Polarization: 18.53 SS G_CDS: -1.37 Total: 17.16 kcal Total: -111.37 -1.09 -112.46 kcal The number of atoms in the molecule is 35 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. REAL300033193320.mol2 36 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 380.026 kcal (2) G-P(sol) polarization free energy of solvation -111.367 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 268.659 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.091 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.458 kcal (6) G-S(sol) free energy of system = (1) + (5) 267.568 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.97 seconds