Wall clock time and date at job start Thu Jan 16 2020 20:19:58 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.49189 * 129.44741 * 180.33111 * 10 2 1 12 11 C 1.56745 * 99.23712 * 179.82788 * 11 10 2 13 12 H 1.09003 * 118.46826 * 181.31196 * 12 11 10 14 13 C 1.55991 * 106.37328 * 42.22222 * 12 11 10 15 14 C 1.49819 * 129.43987 * 0.02562 * 10 2 1 16 15 H 1.08997 * 118.07284 * 359.77882 * 15 10 2 17 16 C 1.54460 * 103.73005 * 224.06172 * 15 10 2 18 17 H 1.08996 * 114.45825 * 182.27660 * 17 15 10 19 18 N 1.46505 * 114.45395 * 48.87070 * 17 15 10 20 19 C 1.34770 * 120.00310 * 154.99797 * 19 17 15 21 20 O 1.21599 * 120.00200 * 0.02562 * 20 19 17 22 21 C 1.47511 * 120.00269 * 180.02562 * 20 19 17 23 22 N 1.31170 * 122.57929 * 0.28883 * 22 20 19 24 23 S 1.56197 * 108.93709 * 179.97438 * 23 22 20 25 24 N 1.69335 * 97.39841 * 0.02562 * 24 23 22 26 25 C 1.30925 * 106.29769 * 359.74671 * 25 24 23 27 26 O 1.35799 * 123.73359 * 179.97438 * 26 25 24 28 27 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 29 28 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 30 29 H 1.09007 * 111.44333 * 297.33343 * 11 10 2 31 30 H 1.08998 * 111.44386 * 62.31453 * 11 10 2 32 31 H 1.09006 * 114.53119 * 54.87007 * 14 12 11 33 32 H 1.08999 * 114.54081 * 188.58286 * 14 12 11 34 33 H 0.97008 * 119.99907 * 335.00457 * 19 17 15 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 3.3585 -1.4119 0.0135 11 6 3.3528 -2.9793 0.0212 12 1 4.3088 -3.5022 0.0501 13 6 2.2475 -3.4200 -0.9873 14 6 1.3608 -2.5699 0.0120 15 1 0.2802 -2.7125 0.0159 16 6 2.2412 -3.2869 1.0591 17 1 2.0277 -4.3493 1.1769 18 7 2.3718 -2.5738 2.3322 19 6 2.6539 -3.2550 3.4604 20 8 2.8006 -4.4614 3.4216 21 6 2.7848 -2.5370 4.7423 22 7 2.6314 -1.2382 4.8433 23 16 2.8375 -0.8178 6.3335 24 7 3.1505 -2.3618 6.9543 25 6 3.0760 -3.1874 5.9409 26 8 3.2699 -4.5275 6.0441 27 1 2.5930 1.3630 0.8901 28 1 2.5930 1.3630 -0.8899 29 1 3.8325 -1.0195 -0.8862 30 1 3.8244 -1.0105 0.9135 31 1 2.3578 -3.0054 -1.9894 32 1 2.0272 -4.4875 -0.9797 33 1 2.2550 -1.6113 2.3632 RHF calculation, no. of doubly occupied orbitals= 65 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 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300034166755.mol2 34 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 20:19:58 Heat of formation + Delta-G solvation = 352.684373 kcal Electronic energy + Delta-G solvation = -33480.271475 eV Core-core repulsion = 27681.308393 eV Total energy + Delta-G solvation = -5798.963082 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 361.053 amu Computer time = 40.84 seconds Orbital eigenvalues (eV) -43.20365 -43.01512 -42.74093 -42.62419 -42.39091 -42.26403 -39.68478 -39.11535 -37.35119 -34.17151 -33.36078 -32.28898 -30.18459 -29.96748 -28.77031 -26.28320 -24.30422 -23.77077 -20.87058 -20.37562 -19.97334 -19.06114 -18.43343 -17.75381 -17.35557 -16.88720 -16.32656 -15.77533 -15.14080 -14.98106 -14.70786 -14.16775 -13.96294 -13.90012 -13.53055 -13.43499 -13.39657 -13.30206 -13.09453 -12.96403 -12.86730 -12.81046 -12.65510 -12.58163 -12.53044 -12.41675 -12.21162 -12.16727 -12.14789 -11.51817 -11.41724 -11.34015 -11.21856 -10.75108 -10.57644 -10.49375 -10.43932 -9.96847 -9.67275 -9.47877 -9.06747 -8.86741 -8.52275 -7.51227 -6.44556 -3.96934 -3.43611 -2.57623 1.30179 1.37558 1.44188 2.60666 2.74241 3.13899 3.24348 3.26736 3.33748 3.42881 3.57196 3.73774 3.90744 4.01404 4.52126 4.55702 4.71237 4.77255 4.83765 5.19260 5.24815 5.26120 5.35242 5.47133 5.78861 6.03113 6.38031 6.54777 6.64732 6.83015 7.71692 8.42247 8.72828 9.36174 Molecular weight = 361.05amu Principal moments of inertia in cm(-1) A = 0.010866 B = 0.003938 C = 0.003103 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2576.149815 B = 7107.839138 C = 9020.060328 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.449 6.449 2 C 0.491 3.509 3 C 0.392 3.608 4 F -0.144 7.144 5 F -0.134 7.134 6 F -0.200 7.200 7 F -0.111 7.111 8 F -0.220 7.220 9 N -0.611 5.611 10 C 0.085 3.915 11 C -0.142 4.142 12 H 0.131 0.869 13 C -0.135 4.135 14 C 0.107 3.893 15 H 0.139 0.861 16 C 0.117 3.883 17 H 0.142 0.858 18 N -0.720 5.720 19 C 0.609 3.391 20 O -0.498 6.498 21 C -0.059 4.059 22 N -0.502 5.502 23 S 0.403 5.597 24 N -0.597 5.597 25 C 0.384 3.616 26 O -0.658 6.658 27 H 0.190 0.810 28 H 0.189 0.811 29 H 0.095 0.905 30 H 0.098 0.902 31 H 0.087 0.913 32 H 0.118 0.882 33 H 0.401 0.599 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.444 5.951 -19.852 21.009 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 -0.320 6.320 2 C 0.275 3.725 3 C 0.346 3.654 4 F -0.144 7.144 5 F -0.132 7.132 6 F -0.198 7.198 7 F -0.110 7.110 8 F -0.218 7.218 9 N -0.348 5.348 10 C -0.036 4.036 11 C -0.163 4.163 12 H 0.149 0.851 13 C -0.174 4.174 14 C 0.005 3.995 15 H 0.156 0.844 16 C 0.010 3.990 17 H 0.160 0.840 18 N -0.374 5.374 19 C 0.392 3.608 20 O -0.369 6.369 21 C -0.251 4.251 22 N -0.350 5.350 23 S 0.443 5.557 24 N -0.473 5.473 25 C 0.167 3.833 26 O -0.566 6.566 27 H 0.207 0.793 28 H 0.206 0.794 29 H 0.114 0.886 30 H 0.116 0.884 31 H 0.106 0.894 32 H 0.136 0.864 33 H 0.236 0.764 Dipole moment (debyes) X Y Z Total from point charges 2.829 6.286 -18.846 20.067 hybrid contribution -0.464 0.023 -0.814 0.937 sum 2.365 6.309 -19.659 20.782 Atomic orbital electron populations 1.91054 1.11784 1.84203 1.44989 1.19579 0.89226 0.83145 0.80520 1.31159 0.65025 0.57799 1.11435 1.99999 1.67623 1.46757 1.99976 1.99919 1.75884 1.41705 1.95701 1.99924 1.47151 1.78339 1.94364 1.99922 1.74328 1.40840 1.95890 1.99922 1.47973 1.79719 1.94181 1.49236 1.09394 1.03720 1.72498 1.23486 0.78948 0.97718 1.03430 1.25022 0.99978 0.93059 0.98208 0.85073 1.24561 0.94802 1.00874 0.97139 1.24780 0.99874 0.77065 0.97778 0.84372 1.23717 0.94496 0.99133 0.81673 0.84006 1.45752 1.74162 1.11132 1.06355 1.17096 0.75963 0.86240 0.81500 1.90814 1.47907 1.13132 1.85072 1.22818 1.15037 0.88553 0.98643 1.72036 1.18484 1.17699 1.26765 1.81562 1.59581 1.21605 0.92925 1.77556 1.44331 0.98715 1.26668 1.20851 0.84698 0.93432 0.84362 1.93949 1.68603 1.03306 1.90718 0.79259 0.79388 0.88642 0.88389 0.89441 0.86373 0.76412 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 882. 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 -0.45 -5.88 13.00 5.55 0.07 -5.81 16 2 C 0.49 3.82 7.29 -10.98 -0.08 3.74 16 3 C 0.39 1.92 4.93 36.01 0.18 2.10 16 4 F -0.14 -2.75 16.66 2.25 0.04 -2.71 16 5 F -0.13 -2.04 13.72 2.25 0.03 -2.01 16 6 F -0.20 -2.90 15.87 2.25 0.04 -2.86 16 7 F -0.11 -1.84 13.70 2.25 0.03 -1.81 16 8 F -0.22 -2.98 15.88 2.25 0.04 -2.95 16 9 N -0.61 -3.58 2.61 -161.82 -0.42 -4.00 16 10 C 0.09 0.28 6.40 -0.53 0.00 0.27 16 11 C -0.14 -0.76 6.26 -92.07 -0.58 -1.34 16 12 H 0.13 0.66 8.14 -51.93 -0.42 0.24 16 13 C -0.14 -0.55 8.02 -25.79 -0.21 -0.75 16 14 C 0.11 0.75 6.32 -68.57 -0.43 0.32 16 15 H 0.14 1.08 8.14 -51.93 -0.42 0.65 16 16 C 0.12 1.13 4.06 -69.63 -0.28 0.85 16 17 H 0.14 1.53 7.17 -51.93 -0.37 1.16 16 18 N -0.72 -10.26 4.83 -56.53 -0.27 -10.53 16 19 C 0.61 13.01 7.81 -12.48 -0.10 12.92 16 20 O -0.50 -12.41 15.31 -13.01 -0.20 -12.61 16 21 C -0.06 -1.44 6.69 -83.92 -0.56 -2.00 16 22 N -0.50 -10.64 10.83 24.02 0.26 -10.38 16 23 S 0.40 8.57 24.20 -107.50 -2.60 5.97 16 24 N -0.60 -16.57 12.18 28.49 0.35 -16.23 16 25 C 0.38 11.48 8.19 -17.49 -0.14 11.33 16 26 O -0.66 -23.05 17.64 -37.40 -0.66 -23.70 16 27 H 0.19 0.16 7.65 -51.92 -0.40 -0.24 16 28 H 0.19 -0.17 7.65 -51.93 -0.40 -0.57 16 29 H 0.10 -0.04 8.14 -51.92 -0.42 -0.46 16 30 H 0.10 0.32 7.63 -51.93 -0.40 -0.08 16 31 H 0.09 0.25 8.14 -51.93 -0.42 -0.17 16 32 H 0.12 0.39 7.89 -51.93 -0.41 -0.01 16 33 H 0.40 5.21 6.82 -40.82 -0.28 4.93 16 LS Contribution 319.76 15.07 4.82 4.82 Total: -1.00 -47.27 319.76 -4.64 -51.91 By element: Atomic # 1 Polarization: 9.40 SS G_CDS: -3.94 Total: 5.45 kcal Atomic # 6 Polarization: 29.65 SS G_CDS: -2.21 Total: 27.44 kcal Atomic # 7 Polarization: -41.05 SS G_CDS: -0.09 Total: -41.14 kcal Atomic # 8 Polarization: -41.33 SS G_CDS: -0.79 Total: -42.12 kcal Atomic # 9 Polarization: -12.51 SS G_CDS: 0.17 Total: -12.34 kcal Atomic # 16 Polarization: 8.57 SS G_CDS: -2.60 Total: 5.97 kcal Total LS contribution 4.82 Total: 4.82 kcal Total: -47.27 -4.64 -51.91 kcal The number of atoms in the molecule is 33 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. REAL300034166755.mol2 34 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 404.590 kcal (2) G-P(sol) polarization free energy of solvation -47.269 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 357.321 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.637 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.906 kcal (6) G-S(sol) free energy of system = (1) + (5) 352.684 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 40.84 seconds