Wall clock time and date at job start Wed Jan 15 2020 11:09:42 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 H 1.08993 * 112.85549 * 334.66568 * 11 10 2 13 12 C 1.53788 * 113.61630 * 105.86295 * 11 10 2 14 13 C 1.53777 * 87.08328 * 89.11246 * 13 11 10 15 14 H 1.08998 * 113.61389 * 270.89205 * 14 13 11 16 15 C 1.52993 * 113.61712 * 140.06583 * 14 13 11 17 16 N 1.46495 * 109.47657 * 175.00099 * 16 14 13 18 17 C 1.34772 * 120.00239 * 180.02562 * 17 16 14 19 18 O 1.21597 * 120.00170 * 359.97438 * 18 17 16 20 19 C 1.47517 * 120.00131 * 180.02562 * 18 17 16 21 20 N 1.31174 * 122.57831 * 0.29061 * 20 18 17 22 21 S 1.56188 * 108.93670 * 179.97438 * 21 20 18 23 22 N 1.69334 * 97.40103 * 0.02562 * 22 21 20 24 23 C 1.30928 * 106.29738 * 359.74677 * 23 22 21 25 24 O 1.35786 * 123.73721 * 179.97438 * 24 23 22 26 25 C 1.53783 * 113.61381 * 203.46726 * 11 10 2 27 26 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 28 27 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 29 28 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 30 29 H 1.08999 * 113.61546 * 203.66819 * 13 11 10 31 30 H 1.09001 * 113.61168 * 334.56317 * 13 11 10 32 31 H 1.09001 * 109.47451 * 295.00517 * 16 14 13 33 32 H 1.09004 * 109.47222 * 54.99838 * 16 14 13 34 33 H 0.97002 * 119.99636 * 0.02562 * 17 16 14 35 34 H 1.09005 * 113.65225 * 25.34696 * 26 11 10 36 35 H 1.09002 * 113.65378 * 156.32803 * 26 11 10 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 1 0.1563 -2.3466 0.4403 12 6 1.1804 -3.1682 -1.3407 13 6 2.4712 -3.8500 -0.8575 14 1 3.3762 -3.2926 -1.0991 15 6 2.5639 -5.3284 -1.2405 16 7 3.8721 -5.8547 -0.8433 17 6 4.1805 -7.1446 -1.0829 18 8 3.3727 -7.8717 -1.6282 19 6 5.4976 -7.6748 -0.6824 20 7 6.4038 -6.9378 -0.0856 21 16 7.6669 -7.8137 0.1920 22 7 7.0829 -9.2563 -0.4752 23 6 5.8731 -8.9992 -0.9046 24 8 5.0757 -9.9181 -1.5077 25 6 1.9655 -3.6129 0.5782 26 1 2.5930 1.3630 0.8901 27 1 2.5930 1.3630 -0.8899 28 1 2.8568 -1.1670 0.0053 29 1 0.3479 -3.8580 -1.4798 30 1 1.3293 -2.5057 -2.1934 31 1 1.7781 -5.8858 -0.7308 32 1 2.4424 -5.4327 -2.3187 33 1 4.5163 -5.2748 -0.4079 34 1 2.7490 -3.3098 1.2727 35 1 1.3479 -4.4244 0.9631 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 REAL300031048969.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 11:09:42 Heat of formation + Delta-G solvation = 241.282765 kcal Electronic energy + Delta-G solvation = -31796.809237 eV Core-core repulsion = 25965.703940 eV Total energy + Delta-G solvation = -5831.105296 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 15.32 seconds Orbital eigenvalues (eV) -44.24694 -44.08557 -43.88255 -43.79560 -43.18149 -41.72055 -41.20505 -39.87580 -39.11554 -35.97420 -34.95430 -34.36354 -32.25142 -31.02231 -29.07533 -26.87956 -26.60018 -23.82954 -22.40227 -22.21003 -21.02843 -20.29395 -19.47859 -19.00209 -18.31588 -17.41296 -17.16016 -16.90365 -16.74512 -16.00105 -15.69181 -15.58760 -15.17357 -15.03223 -14.89080 -14.84243 -14.62629 -14.50571 -14.39902 -14.05852 -13.98157 -13.81736 -13.71967 -13.61462 -13.57688 -13.45937 -13.45162 -13.33079 -13.16475 -13.02752 -12.56336 -12.35636 -12.23536 -11.95678 -11.66245 -11.53400 -11.47872 -11.46485 -11.27413 -11.04179 -10.92297 -10.55628 -10.41131 -10.05364 -9.86152 -8.54550 -4.99812 -4.52934 -2.80994 -0.39505 0.79092 0.86193 1.13527 1.34621 1.60557 2.23431 2.53007 2.83226 3.10990 3.19338 3.45470 3.50839 3.76621 3.85035 3.92790 4.18118 4.32524 4.56199 4.56323 4.66548 4.72402 4.84977 4.86960 5.03351 5.09449 5.10566 5.42291 5.55930 5.95313 6.23237 6.64884 6.65998 7.12279 7.31212 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.022034 B = 0.001738 C = 0.001661 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1270.481033 B =16104.702184 C =16850.394752 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.510 6.510 2 C 0.466 3.534 3 C 0.377 3.623 4 F -0.244 7.244 5 F -0.130 7.130 6 F -0.189 7.189 7 F -0.133 7.133 8 F -0.187 7.187 9 N -0.666 5.666 10 C 0.127 3.873 11 H 0.097 0.903 12 C -0.138 4.138 13 C -0.113 4.113 14 H 0.129 0.871 15 C 0.125 3.875 16 N -0.696 5.696 17 C 0.598 3.402 18 O -0.560 6.560 19 C -0.085 4.085 20 N -0.464 5.464 21 S 0.514 5.486 22 N -0.646 5.646 23 C 0.353 3.647 24 O -0.734 6.734 25 C -0.130 4.130 26 H 0.251 0.749 27 H 0.250 0.750 28 H 0.435 0.565 29 H 0.092 0.908 30 H 0.086 0.914 31 H 0.058 0.942 32 H 0.055 0.945 33 H 0.418 0.582 34 H 0.104 0.896 35 H 0.094 0.906 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.374 25.698 6.128 26.421 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 -0.386 6.386 2 C 0.250 3.750 3 C 0.334 3.666 4 F -0.244 7.244 5 F -0.129 7.129 6 F -0.188 7.188 7 F -0.132 7.132 8 F -0.185 7.185 9 N -0.321 5.321 10 C 0.022 3.978 11 H 0.115 0.885 12 C -0.177 4.177 13 C -0.132 4.132 14 H 0.147 0.853 15 C 0.002 3.998 16 N -0.350 5.350 17 C 0.380 3.620 18 O -0.437 6.437 19 C -0.274 4.274 20 N -0.314 5.314 21 S 0.554 5.446 22 N -0.520 5.520 23 C 0.136 3.864 24 O -0.647 6.647 25 C -0.168 4.168 26 H 0.268 0.732 27 H 0.266 0.734 28 H 0.276 0.724 29 H 0.110 0.890 30 H 0.105 0.895 31 H 0.076 0.924 32 H 0.074 0.926 33 H 0.255 0.745 34 H 0.122 0.878 35 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges 0.334 25.122 6.328 25.908 hybrid contribution -1.533 -0.134 -0.745 1.709 sum -1.198 24.988 5.583 25.632 Atomic orbital electron populations 1.91074 1.14970 1.85574 1.47018 1.20726 0.89454 0.85947 0.78903 1.32597 0.61466 0.54522 1.18004 1.99999 1.62951 1.61470 1.99995 1.99921 1.76199 1.39259 1.97508 1.99918 1.39775 1.83677 1.95446 1.99920 1.76575 1.39201 1.97457 1.99918 1.39695 1.83412 1.95521 1.45226 1.11816 1.01996 1.73064 1.21895 0.96985 0.81111 0.97768 0.88520 1.23418 0.97567 0.99081 0.97670 1.23003 1.00292 0.92420 0.97436 0.85278 1.21529 0.83462 0.94923 0.99891 1.45557 1.18830 1.08864 1.61794 1.17004 0.83759 0.82896 0.78369 1.90788 1.49892 1.59370 1.43657 1.22571 0.98796 0.93837 1.12157 1.71918 1.07379 1.36868 1.15204 1.80975 1.19176 0.93559 1.50919 1.77077 1.17002 1.22358 1.35539 1.21216 0.87420 0.90707 0.87008 1.93850 1.58435 1.52922 1.59494 1.23491 1.00349 0.96571 0.96402 0.73249 0.73369 0.72449 0.88988 0.89529 0.92409 0.92619 0.74490 0.87764 0.88724 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 305. 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 -8.45 12.08 -3.04 -0.04 -8.48 16 2 C 0.47 1.03 7.15 87.66 0.63 1.66 16 3 C 0.38 -1.83 5.47 71.24 0.39 -1.44 16 4 F -0.24 -8.51 16.66 44.97 0.75 -7.76 16 5 F -0.13 -3.16 13.72 44.97 0.62 -2.54 16 6 F -0.19 -3.55 15.87 44.97 0.71 -2.83 16 7 F -0.13 -3.21 13.70 44.97 0.62 -2.59 16 8 F -0.19 -3.52 15.88 44.97 0.71 -2.80 16 9 N -0.67 2.44 5.26 -440.03 -2.32 0.13 16 10 C 0.13 0.49 4.30 45.52 0.20 0.69 16 11 H 0.10 0.84 7.50 -2.39 -0.02 0.83 16 12 C -0.14 -0.90 7.44 31.12 0.23 -0.67 16 13 C -0.11 -0.80 3.64 -10.18 -0.04 -0.83 16 14 H 0.13 0.18 8.14 -2.39 -0.02 0.16 16 15 C 0.12 2.55 5.51 86.38 0.48 3.02 16 16 N -0.70 -19.38 5.55 -466.31 -2.59 -21.97 16 17 C 0.60 26.88 7.81 86.69 0.68 27.55 16 18 O -0.56 -31.09 15.72 13.47 0.21 -30.88 16 19 C -0.08 -4.18 6.69 41.98 0.28 -3.89 16 20 N -0.46 -17.97 10.83 -77.92 -0.84 -18.81 16 21 S 0.51 19.53 24.20 -56.49 -1.37 18.17 16 22 N -0.65 -35.56 12.18 -177.24 -2.16 -37.72 16 23 C 0.35 21.72 8.19 85.12 0.70 22.41 16 24 O -0.73 -54.91 17.64 -73.67 -1.30 -56.21 16 25 C -0.13 -0.58 7.39 31.22 0.23 -0.34 16 26 H 0.25 -4.38 7.65 -2.38 -0.02 -4.40 16 27 H 0.25 -4.30 7.65 -2.39 -0.02 -4.31 16 28 H 0.43 -5.79 8.71 -92.71 -0.81 -6.60 16 29 H 0.09 0.86 8.10 -2.39 -0.02 0.84 16 30 H 0.09 0.47 8.14 -2.39 -0.02 0.45 16 31 H 0.06 1.34 7.85 -2.39 -0.02 1.32 16 32 H 0.06 1.32 8.14 -2.38 -0.02 1.30 16 33 H 0.42 8.85 7.96 -92.71 -0.74 8.11 16 34 H 0.10 0.03 8.14 -2.38 -0.02 0.01 16 35 H 0.09 0.76 7.91 -2.39 -0.02 0.74 16 Total: -1.00 -122.76 338.78 -4.95 -127.71 By element: Atomic # 1 Polarization: 0.18 SS G_CDS: -1.73 Total: -1.55 kcal Atomic # 6 Polarization: 44.39 SS G_CDS: 3.77 Total: 48.15 kcal Atomic # 7 Polarization: -70.47 SS G_CDS: -7.91 Total: -78.37 kcal Atomic # 8 Polarization: -94.45 SS G_CDS: -1.12 Total: -95.57 kcal Atomic # 9 Polarization: -21.94 SS G_CDS: 3.41 Total: -18.53 kcal Atomic # 16 Polarization: 19.53 SS G_CDS: -1.37 Total: 18.17 kcal Total: -122.76 -4.95 -127.71 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. REAL300031048969.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 368.996 kcal (2) G-P(sol) polarization free energy of solvation -122.759 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 246.237 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.954 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -127.714 kcal (6) G-S(sol) free energy of system = (1) + (5) 241.283 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.32 seconds