Wall clock time and date at job start Wed Jan 15 2020 11:44:27 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 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 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 1.53787 * 113.61668 * 107.50061 * 11 10 2 13 12 C 1.53781 * 87.08251 * 139.97598 * 12 11 10 14 13 C 1.52997 * 113.61404 * 220.02018 * 13 12 11 15 14 N 1.46499 * 109.46898 * 185.00650 * 14 13 12 16 15 C 1.34779 * 119.99992 * 180.02562 * 15 14 13 17 16 O 1.21597 * 119.99904 * 359.97438 * 16 15 14 18 17 C 1.47514 * 120.00035 * 179.97438 * 16 15 14 19 18 N 1.31171 * 122.58101 * 0.29066 * 18 16 15 20 19 S 1.56188 * 108.94129 * 179.97438 * 19 18 16 21 20 N 1.69348 * 97.39865 * 359.97438 * 20 19 18 22 21 C 1.30932 * 106.29642 * 359.74948 * 21 20 19 23 22 O 1.35782 * 123.74170 * 179.97438 * 22 21 20 24 23 C 1.53778 * 87.08300 * 334.57183 * 13 12 11 25 24 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 26 25 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 27 26 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 28 27 H 1.09001 * 112.85727 * 336.19659 * 11 10 2 29 28 H 1.08994 * 113.61696 * 254.52995 * 12 11 10 30 29 H 1.09001 * 113.61190 * 25.42986 * 12 11 10 31 30 H 1.09000 * 113.60983 * 89.20288 * 13 12 11 32 31 H 1.09004 * 109.47418 * 304.99959 * 14 13 12 33 32 H 1.08998 * 109.47343 * 65.00042 * 14 13 12 34 33 H 0.97004 * 120.00396 * 359.97438 * 15 14 13 35 34 H 1.09002 * 113.61341 * 270.88560 * 24 13 12 36 35 H 1.08992 * 113.61647 * 139.98216 * 24 13 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 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 6 1.2138 -3.1875 -1.3291 12 6 1.3647 -4.4791 -0.5082 13 6 2.3681 -5.4694 -1.1028 14 7 2.3528 -6.7084 -0.3213 15 6 3.1623 -7.7305 -0.6628 16 8 3.9050 -7.6243 -1.6197 17 6 3.1474 -8.9779 0.1244 18 7 2.3632 -9.1491 1.1619 19 16 2.6063 -10.5749 1.7514 20 7 3.7909 -11.0686 0.6465 21 6 3.9609 -10.0685 -0.1813 22 8 4.8391 -10.0874 -1.2166 23 6 1.9520 -3.6051 0.6124 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 2.8568 -1.1670 0.0053 27 1 0.1466 -2.3411 0.4158 28 1 0.2859 -3.1381 -1.8989 29 1 2.0923 -2.9450 -1.9270 30 1 0.4141 -4.9446 -0.2480 31 1 2.0949 -5.6877 -2.1352 32 1 3.3673 -5.0348 -1.0755 33 1 1.7606 -6.7930 0.4423 34 1 3.0324 -3.4767 0.5453 35 1 1.6202 -3.8929 1.6099 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 REAL300031524463.mol2 36 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 11:44:27 Heat of formation + Delta-G solvation = 239.039458 kcal Electronic energy + Delta-G solvation = -31621.929792 eV Core-core repulsion = 25790.727219 eV Total energy + Delta-G solvation = -5831.202573 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 17.70 seconds Orbital eigenvalues (eV) -44.25450 -44.09424 -43.87926 -43.79132 -43.18266 -41.63345 -41.20545 -39.89980 -39.11060 -35.99808 -35.03079 -34.40228 -32.25326 -31.08513 -29.06576 -26.86643 -26.58719 -23.80195 -22.32247 -21.94848 -21.14308 -20.45624 -19.49814 -18.78731 -18.45101 -17.48372 -17.33492 -16.84509 -16.73709 -16.24466 -15.69742 -15.45668 -15.31759 -15.00416 -14.97963 -14.71153 -14.60050 -14.50434 -14.19344 -14.06261 -13.98490 -13.78150 -13.62552 -13.60712 -13.47708 -13.41296 -13.37009 -13.32760 -13.18866 -13.09013 -12.57443 -12.38640 -12.32899 -12.03645 -11.67611 -11.63967 -11.52485 -11.46475 -11.29988 -11.03743 -10.94038 -10.56592 -10.37311 -10.05603 -9.86350 -8.55548 -5.00133 -4.53263 -2.80109 -0.40411 0.78304 0.86989 1.18122 1.33249 1.59849 2.22864 2.52298 2.87972 3.10942 3.19225 3.43888 3.52233 3.75107 3.82169 3.91564 4.15920 4.27044 4.43567 4.65279 4.68134 4.74467 4.81127 4.87290 4.95509 5.10667 5.12557 5.44369 5.54029 5.97979 6.21893 6.61564 6.66299 7.11277 7.28740 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.028269 B = 0.001602 C = 0.001569 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 990.263024 B =17469.934982 C =17844.292369 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.512 6.512 2 C 0.464 3.536 3 C 0.376 3.624 4 F -0.245 7.245 5 F -0.191 7.191 6 F -0.129 7.129 7 F -0.188 7.188 8 F -0.132 7.132 9 N -0.673 5.673 10 C 0.131 3.869 11 C -0.135 4.135 12 C -0.118 4.118 13 C 0.131 3.869 14 N -0.701 5.701 15 C 0.600 3.400 16 O -0.556 6.556 17 C -0.084 4.084 18 N -0.469 5.469 19 S 0.509 5.491 20 N -0.644 5.644 21 C 0.354 3.646 22 O -0.732 6.732 23 C -0.128 4.128 24 H 0.249 0.751 25 H 0.248 0.752 26 H 0.434 0.566 27 H 0.111 0.889 28 H 0.074 0.926 29 H 0.109 0.891 30 H 0.106 0.894 31 H 0.056 0.944 32 H 0.073 0.927 33 H 0.415 0.585 34 H 0.111 0.889 35 H 0.087 0.913 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.985 23.136 6.326 24.314 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 -0.388 6.388 2 C 0.248 3.752 3 C 0.333 3.667 4 F -0.245 7.245 5 F -0.190 7.190 6 F -0.127 7.127 7 F -0.187 7.187 8 F -0.130 7.130 9 N -0.328 5.328 10 C 0.027 3.973 11 C -0.174 4.174 12 C -0.138 4.138 13 C 0.008 3.992 14 N -0.355 5.355 15 C 0.382 3.618 16 O -0.433 6.433 17 C -0.273 4.273 18 N -0.318 5.318 19 S 0.549 5.451 20 N -0.518 5.518 21 C 0.138 3.862 22 O -0.645 6.645 23 C -0.166 4.166 24 H 0.266 0.734 25 H 0.265 0.735 26 H 0.275 0.725 27 H 0.129 0.871 28 H 0.093 0.907 29 H 0.127 0.873 30 H 0.124 0.876 31 H 0.074 0.926 32 H 0.091 0.909 33 H 0.252 0.748 34 H 0.129 0.871 35 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges -4.705 22.197 6.730 23.667 hybrid contribution 0.187 0.885 -1.152 1.465 sum -4.517 23.082 5.578 24.173 Atomic orbital electron populations 1.91064 1.14936 1.85610 1.47211 1.20786 0.89515 0.86031 0.78899 1.32640 0.61875 0.54384 1.17822 1.99999 1.63758 1.60718 1.99994 1.99918 1.40065 1.83547 1.95492 1.99921 1.76338 1.38979 1.97499 1.99918 1.39973 1.83249 1.95572 1.99920 1.76749 1.38913 1.97444 1.45669 1.11954 1.02284 1.72861 1.22649 0.97560 0.79467 0.97611 1.23486 1.04260 0.92897 0.96769 1.22556 0.99085 0.93831 0.98300 1.21509 1.00171 0.82691 0.94829 1.45649 1.41780 1.14082 1.33966 1.16944 0.80407 0.81929 0.82533 1.90777 1.41759 1.81553 1.29198 1.22638 1.03607 1.01145 0.99920 1.71949 1.23793 1.23868 1.12230 1.81009 1.30557 1.00101 1.33436 1.77089 1.27323 1.30360 1.16987 1.21197 0.89281 0.86317 0.89421 1.93845 1.46536 1.89898 1.34174 1.23508 1.01574 0.92482 0.99066 0.73446 0.73534 0.72491 0.87110 0.90718 0.87313 0.87550 0.92575 0.90880 0.74822 0.87091 0.89402 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 389. 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 -8.52 12.06 -3.04 -0.04 -8.55 16 2 C 0.46 1.21 7.15 87.66 0.63 1.83 16 3 C 0.38 -1.61 5.47 71.24 0.39 -1.22 16 4 F -0.24 -8.61 16.66 44.97 0.75 -7.86 16 5 F -0.19 -3.69 15.87 44.97 0.71 -2.98 16 6 F -0.13 -3.16 13.72 44.97 0.62 -2.54 16 7 F -0.19 -3.64 15.88 44.97 0.71 -2.93 16 8 F -0.13 -3.21 13.70 44.97 0.62 -2.60 16 9 N -0.67 2.19 5.35 -440.02 -2.36 -0.16 16 10 C 0.13 0.48 4.24 45.52 0.19 0.67 16 11 C -0.14 -0.82 7.44 31.12 0.23 -0.59 16 12 C -0.12 -1.17 3.75 -10.27 -0.04 -1.20 16 13 C 0.13 2.63 5.51 86.38 0.48 3.11 16 14 N -0.70 -20.50 5.55 -466.29 -2.59 -23.09 16 15 C 0.60 27.16 7.81 86.69 0.68 27.83 16 16 O -0.56 -30.33 15.72 13.47 0.21 -30.12 16 17 C -0.08 -4.22 6.69 41.98 0.28 -3.93 16 18 N -0.47 -19.10 10.83 -77.90 -0.84 -19.95 16 19 S 0.51 20.17 24.20 -56.49 -1.37 18.80 16 20 N -0.64 -35.88 12.18 -177.20 -2.16 -38.04 16 21 C 0.35 21.93 8.19 85.12 0.70 22.63 16 22 O -0.73 -54.47 17.64 -73.62 -1.30 -55.77 16 23 C -0.13 -0.55 7.38 31.12 0.23 -0.32 16 24 H 0.25 -4.15 7.65 -2.38 -0.02 -4.17 16 25 H 0.25 -4.09 7.65 -2.39 -0.02 -4.11 16 26 H 0.43 -5.49 8.73 -92.71 -0.81 -6.30 16 27 H 0.11 0.88 7.46 -2.39 -0.02 0.87 16 28 H 0.07 0.63 8.14 -2.39 -0.02 0.61 16 29 H 0.11 0.38 8.10 -2.39 -0.02 0.36 16 30 H 0.11 1.08 8.14 -2.39 -0.02 1.06 16 31 H 0.06 1.31 8.14 -2.39 -0.02 1.29 16 32 H 0.07 1.43 7.84 -2.39 -0.02 1.41 16 33 H 0.41 10.21 7.96 -92.71 -0.74 9.47 16 34 H 0.11 0.18 7.87 -2.39 -0.02 0.16 16 35 H 0.09 0.42 8.14 -2.39 -0.02 0.40 16 Total: -1.00 -120.92 338.84 -5.00 -125.92 By element: Atomic # 1 Polarization: 2.80 SS G_CDS: -1.74 Total: 1.06 kcal Atomic # 6 Polarization: 45.05 SS G_CDS: 3.76 Total: 48.81 kcal Atomic # 7 Polarization: -73.30 SS G_CDS: -7.95 Total: -81.24 kcal Atomic # 8 Polarization: -93.32 SS G_CDS: -1.12 Total: -94.44 kcal Atomic # 9 Polarization: -22.32 SS G_CDS: 3.41 Total: -18.90 kcal Atomic # 16 Polarization: 20.17 SS G_CDS: -1.37 Total: 18.80 kcal Total: -120.92 -5.00 -125.92 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. REAL300031524463.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 364.959 kcal (2) G-P(sol) polarization free energy of solvation -120.919 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 244.040 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.000 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -125.919 kcal (6) G-S(sol) free energy of system = (1) + (5) 239.039 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.71 seconds