Wall clock time and date at job start Wed Jan 15 2020 11:43:25 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 1.52999 * 109.46992 * 179.97438 * 11 10 2 13 12 C 1.53784 * 113.61745 * 87.50263 * 12 11 10 14 13 C 1.53784 * 87.08098 * 139.98006 * 13 12 11 15 14 N 1.46498 * 113.61006 * 220.01611 * 14 13 12 16 15 C 1.34783 * 119.99863 * 205.00238 * 15 14 13 17 16 O 1.21594 * 119.99796 * 0.02562 * 16 15 14 18 17 C 1.47507 * 119.99979 * 180.02562 * 16 15 14 19 18 N 1.31172 * 122.58009 * 0.28948 * 18 16 15 20 19 S 1.56200 * 108.93731 * 179.97438 * 19 18 16 21 20 N 1.69341 * 97.39589 * 359.97438 * 20 19 18 22 21 C 1.30917 * 106.30113 * 359.75260 * 21 20 19 23 22 O 1.35792 * 123.73995 * 179.97438 * 22 21 20 24 23 C 1.53775 * 87.08092 * 334.57074 * 14 13 12 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 1.08995 * 109.47421 * 299.99467 * 11 10 2 29 28 H 1.09001 * 109.47621 * 60.00103 * 11 10 2 30 29 H 1.08997 * 112.85094 * 316.19487 * 12 11 10 31 30 H 1.08997 * 113.61277 * 254.53391 * 13 12 11 32 31 H 1.09002 * 113.60922 * 25.42818 * 13 12 11 33 32 H 1.08997 * 113.60906 * 89.20356 * 14 13 12 34 33 H 0.96999 * 120.00472 * 25.00631 * 15 14 13 35 34 H 1.08998 * 113.61371 * 270.87695 * 24 14 13 36 35 H 1.09003 * 113.61627 * 139.98519 * 24 14 13 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 2.1486 -3.5987 0.0164 12 6 2.5956 -4.0209 1.4260 13 6 2.5076 -5.4749 0.9330 14 7 1.9452 -6.3970 1.9227 15 6 2.2505 -7.7088 1.8715 16 8 2.9931 -8.1267 1.0041 17 6 1.6838 -8.6373 2.8678 18 7 0.8738 -8.2424 3.8209 19 16 0.4697 -9.4779 4.6870 20 7 1.3600 -10.6407 3.8368 21 6 1.9625 -10.0037 2.8646 22 8 2.7766 -10.6052 1.9593 23 6 1.4821 -4.9796 -0.1003 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 0.5274 -2.4895 0.9013 28 1 0.5280 -2.4978 -0.8787 29 1 2.9746 -3.4524 -0.6795 30 1 3.6085 -3.7050 1.6757 31 1 1.8718 -3.7790 2.2043 32 1 3.4332 -5.8424 0.4900 33 1 1.3531 -6.0635 2.6149 34 1 0.4538 -5.0001 0.2607 35 1 1.5959 -5.4378 -1.0828 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 REAL300031518240.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 11:43:25 Heat of formation + Delta-G solvation = 238.413700 kcal Electronic energy + Delta-G solvation = -31617.790258 eV Core-core repulsion = 25786.560550 eV Total energy + Delta-G solvation = -5831.229708 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 12.88 seconds Orbital eigenvalues (eV) -44.24013 -44.08011 -43.87222 -43.78478 -43.16966 -41.56841 -41.15707 -40.16687 -38.86673 -36.19845 -35.05617 -34.03979 -32.23801 -31.57092 -28.51836 -27.12195 -26.63569 -23.85131 -22.18622 -21.96579 -21.12768 -20.41475 -19.54561 -18.77305 -18.28466 -17.63772 -17.44409 -16.87048 -16.62477 -16.22500 -15.66936 -15.38771 -15.22311 -15.08569 -14.93803 -14.83793 -14.57915 -14.49165 -14.33052 -14.03949 -13.96663 -13.72753 -13.59210 -13.58133 -13.48804 -13.39642 -13.34126 -13.32071 -13.16360 -13.07515 -12.59219 -12.38256 -12.26086 -12.10824 -11.65446 -11.64421 -11.52881 -11.38197 -11.32239 -11.02966 -10.93811 -10.58156 -10.42247 -9.99051 -9.87868 -8.57587 -4.98968 -4.52154 -2.77388 -0.42551 0.76412 0.91400 1.19173 1.31327 1.57381 2.25695 2.49570 2.88900 3.13117 3.22579 3.50021 3.54479 3.76324 3.89492 3.93591 4.10117 4.24435 4.44202 4.64072 4.67778 4.77846 4.85006 4.91270 4.97222 5.11718 5.13413 5.36645 5.66298 5.98610 6.20534 6.60822 6.69807 7.09275 7.28174 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.023899 B = 0.001653 C = 0.001594 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1171.319983 B =16938.274524 C =17557.318017 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.516 6.516 2 C 0.460 3.540 3 C 0.378 3.622 4 F -0.245 7.245 5 F -0.190 7.190 6 F -0.130 7.130 7 F -0.187 7.187 8 F -0.132 7.132 9 N -0.678 5.678 10 C 0.136 3.864 11 C -0.092 4.092 12 C -0.124 4.124 13 C 0.098 3.902 14 N -0.693 5.693 15 C 0.602 3.398 16 O -0.556 6.556 17 C -0.085 4.085 18 N -0.470 5.470 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 -0.148 4.148 24 H 0.249 0.751 25 H 0.250 0.750 26 H 0.435 0.565 27 H 0.074 0.926 28 H 0.075 0.925 29 H 0.135 0.865 30 H 0.103 0.897 31 H 0.098 0.902 32 H 0.097 0.903 33 H 0.414 0.586 34 H 0.087 0.913 35 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.557 26.741 -3.640 27.370 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 -0.392 6.392 2 C 0.244 3.756 3 C 0.335 3.665 4 F -0.245 7.245 5 F -0.189 7.189 6 F -0.129 7.129 7 F -0.186 7.186 8 F -0.131 7.131 9 N -0.334 5.334 10 C 0.014 3.986 11 C -0.111 4.111 12 C -0.162 4.162 13 C -0.006 4.006 14 N -0.345 5.345 15 C 0.383 3.617 16 O -0.432 6.432 17 C -0.274 4.274 18 N -0.319 5.319 19 S 0.549 5.451 20 N -0.517 5.517 21 C 0.138 3.862 22 O -0.644 6.644 23 C -0.187 4.187 24 H 0.266 0.734 25 H 0.267 0.733 26 H 0.276 0.724 27 H 0.092 0.908 28 H 0.093 0.907 29 H 0.153 0.847 30 H 0.121 0.879 31 H 0.116 0.884 32 H 0.115 0.885 33 H 0.251 0.749 34 H 0.105 0.895 35 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges 3.442 25.899 -3.060 26.305 hybrid contribution 0.283 0.180 -0.995 1.050 sum 3.725 26.079 -4.054 26.654 Atomic orbital electron populations 1.91080 1.15107 1.85679 1.47376 1.20747 0.89420 0.86066 0.79379 1.32606 0.61581 0.54424 1.17919 1.99999 1.63158 1.61391 1.99995 1.99918 1.39815 1.83690 1.95492 1.99921 1.76291 1.39111 1.97554 1.99918 1.39739 1.83406 1.95557 1.99921 1.76660 1.39008 1.97482 1.45547 1.12230 1.02512 1.73069 1.21512 0.94266 0.79495 1.03367 1.22494 0.98923 0.91373 0.98312 1.23492 1.04483 0.91035 0.97192 1.22851 0.98007 0.89287 0.90495 1.45681 1.50192 1.05093 1.33576 1.16993 0.79835 0.82635 0.82194 1.90764 1.37579 1.77763 1.37092 1.22677 1.06962 0.96114 1.01666 1.71954 1.14290 1.36305 1.09390 1.81009 1.43855 0.87038 1.33236 1.77079 1.28029 1.27293 1.19301 1.21197 0.88086 0.88702 0.88235 1.93845 1.48636 1.76186 1.45757 1.23496 0.99540 0.95919 0.99751 0.73423 0.73321 0.72397 0.90761 0.90693 0.84735 0.87895 0.88392 0.88481 0.74908 0.89472 0.91223 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 258. 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 -0.52 -8.74 12.46 -3.04 -0.04 -8.77 16 2 C 0.46 0.94 7.15 87.66 0.63 1.57 16 3 C 0.38 -1.94 5.47 71.24 0.39 -1.55 16 4 F -0.25 -8.61 16.66 44.97 0.75 -7.86 16 5 F -0.19 -3.59 15.87 44.97 0.71 -2.88 16 6 F -0.13 -3.17 13.72 44.97 0.62 -2.55 16 7 F -0.19 -3.49 15.88 44.97 0.71 -2.77 16 8 F -0.13 -3.25 13.70 44.97 0.62 -2.63 16 9 N -0.68 3.07 5.56 -463.07 -2.57 0.50 16 10 C 0.14 0.42 5.51 86.38 0.48 0.89 16 11 C -0.09 -0.34 3.75 -10.27 -0.04 -0.38 16 12 C -0.12 -0.91 7.38 31.12 0.23 -0.68 16 13 C 0.10 1.97 4.24 45.52 0.19 2.17 16 14 N -0.69 -20.85 5.35 -443.23 -2.37 -23.23 16 15 C 0.60 27.71 7.81 86.69 0.68 28.39 16 16 O -0.56 -30.61 15.32 13.48 0.21 -30.41 16 17 C -0.09 -4.35 6.69 41.98 0.28 -4.07 16 18 N -0.47 -19.63 10.83 -77.89 -0.84 -20.48 16 19 S 0.51 20.62 24.20 -56.49 -1.37 19.25 16 20 N -0.64 -36.36 12.18 -177.23 -2.16 -38.52 16 21 C 0.35 22.21 8.19 85.12 0.70 22.91 16 22 O -0.73 -54.94 17.64 -73.73 -1.30 -56.24 16 23 C -0.15 -2.14 7.44 31.12 0.23 -1.91 16 24 H 0.25 -4.38 7.65 -2.38 -0.02 -4.40 16 25 H 0.25 -4.48 7.65 -2.39 -0.02 -4.49 16 26 H 0.44 -6.36 8.47 -92.71 -0.79 -7.15 16 27 H 0.07 0.47 7.84 -2.39 -0.02 0.45 16 28 H 0.07 0.47 8.14 -2.39 -0.02 0.45 16 29 H 0.13 -0.19 8.14 -2.39 -0.02 -0.21 16 30 H 0.10 0.34 8.14 -2.39 -0.02 0.32 16 31 H 0.10 0.67 7.87 -2.39 -0.02 0.65 16 32 H 0.10 2.40 7.46 -2.39 -0.02 2.38 16 33 H 0.41 10.64 8.22 -92.71 -0.76 9.88 16 34 H 0.09 1.35 8.10 -2.39 -0.02 1.33 16 35 H 0.07 1.17 8.14 -2.39 -0.02 1.15 16 Total: -1.00 -123.89 338.83 -5.01 -128.90 By element: Atomic # 1 Polarization: 2.09 SS G_CDS: -1.74 Total: 0.35 kcal Atomic # 6 Polarization: 43.57 SS G_CDS: 3.76 Total: 47.33 kcal Atomic # 7 Polarization: -73.78 SS G_CDS: -7.95 Total: -81.72 kcal Atomic # 8 Polarization: -94.29 SS G_CDS: -1.13 Total: -95.43 kcal Atomic # 9 Polarization: -22.10 SS G_CDS: 3.41 Total: -18.69 kcal Atomic # 16 Polarization: 20.62 SS G_CDS: -1.37 Total: 19.25 kcal Total: -123.89 -5.01 -128.90 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. REAL300031518240.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 367.314 kcal (2) G-P(sol) polarization free energy of solvation -123.892 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 243.422 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.008 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -128.900 kcal (6) G-S(sol) free energy of system = (1) + (5) 238.414 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.88 seconds