Wall clock time and date at job start Mon Jan 13 2020 22:44:03 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 C 2 2 C 1.53006 * 1 3 3 H 1.09001 * 109.46998 * 2 1 4 4 C 1.50698 * 109.47184 * 119.99962 * 2 1 3 5 5 O 1.21927 * 119.99360 * 110.00260 * 4 2 1 6 6 O 1.21916 * 120.00497 * 290.00598 * 4 2 1 7 7 N 1.46500 * 109.47249 * 240.00642 * 2 1 3 8 8 C 1.46502 * 119.99711 * 299.99999 * 7 2 1 9 9 S 1.65594 * 120.00414 * 119.99671 * 7 2 1 10 10 O 1.42095 * 106.40343 * 203.53804 * 9 7 2 11 11 O 1.42099 * 106.40342 * 336.46210 * 9 7 2 12 12 C 1.76207 * 107.21640 * 89.99855 * 9 7 2 13 13 C 1.38238 * 119.99844 * 270.27353 * 12 9 7 14 14 C 1.38233 * 119.99756 * 179.97438 * 13 12 9 15 15 C 1.38233 * 120.00172 * 359.97438 * 14 13 12 16 Xx 1.80994 * 120.00109 * 179.97438 * 15 14 13 17 16 F 9.03907 * 174.06924 * 182.44565 * 2 1 3 18 17 F 1.60995 * 90.00458 * 134.99595 * 16 15 14 19 18 F 1.61007 * 89.99828 * 314.99576 * 16 15 14 20 19 F 1.60998 * 90.00060 * 224.99868 * 16 15 14 21 20 F 1.60997 * 90.00226 * 44.99454 * 16 15 14 22 21 C 1.38236 * 119.99752 * 359.94856 * 15 14 13 23 22 C 1.38229 * 120.00064 * 90.00498 * 12 9 7 24 23 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 25 24 H 1.08993 * 109.46955 * 299.99880 * 1 2 3 26 25 H 1.09000 * 109.47050 * 59.99708 * 1 2 3 27 26 H 1.08993 * 109.47565 * 90.00263 * 8 7 2 28 27 H 1.09007 * 109.46761 * 210.00296 * 8 7 2 29 28 H 1.09006 * 109.47241 * 329.99804 * 8 7 2 30 29 H 1.08000 * 120.00077 * 359.97438 * 13 12 9 31 30 H 1.08001 * 119.99486 * 179.97438 * 14 13 12 32 31 H 1.08000 * 119.99648 * 180.02562 * 22 15 14 33 32 H 1.08004 * 119.99963 * 0.19794 * 23 12 9 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 1 1.8934 1.0277 0.0000 4 6 2.0324 -0.7104 1.2304 5 8 2.5761 -1.7969 1.1277 6 8 1.8951 -0.1988 2.3285 7 7 2.0184 -0.6905 -1.1962 8 6 1.6645 -2.0930 -1.4282 9 16 2.9704 0.1144 -2.2863 10 8 2.8228 -0.5643 -3.5259 11 8 2.6904 1.4974 -2.1192 12 6 4.6445 -0.1180 -1.7880 13 6 5.2360 0.7753 -0.9144 14 6 6.5492 0.5927 -0.5232 15 6 7.2707 -0.4834 -1.0051 16 9 10.5208 -0.9331 -0.0399 17 9 8.7023 -2.2881 -0.2555 18 9 9.2784 0.8440 -0.7311 19 9 9.4018 -1.0294 -2.0192 20 9 8.5789 -0.4147 1.0326 21 6 6.6787 -1.3775 -1.8774 22 6 5.3647 -1.1966 -2.2664 23 1 -0.3633 -1.0277 -0.0005 24 1 -0.3633 0.5138 0.8899 25 1 -0.3633 0.5139 -0.8900 26 1 0.7377 -2.1443 -1.9995 27 1 2.4630 -2.5817 -1.9865 28 1 1.5296 -2.5968 -0.4710 29 1 4.6721 1.6158 -0.5376 30 1 7.0113 1.2908 0.1591 31 1 7.2423 -2.2185 -2.2536 32 1 4.9022 -1.8951 -2.9481 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300007931059.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:44:03 Heat of formation + Delta-G solvation = 211.155112 kcal Electronic energy + Delta-G solvation = -30571.067877 eV Core-core repulsion = 25055.553067 eV Total energy + Delta-G solvation = -5515.514810 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 28.44 seconds Orbital eigenvalues (eV) -43.00004 -42.87716 -42.75741 -42.69045 -42.41360 -40.25566 -38.10246 -37.39831 -35.98827 -35.24335 -32.52750 -32.27738 -31.94637 -30.07882 -26.11392 -23.89299 -23.56945 -22.89622 -19.66469 -18.46880 -17.91696 -17.46569 -16.63055 -15.78106 -15.54941 -15.45105 -14.71658 -14.64371 -14.47878 -14.20432 -13.80777 -13.77670 -13.39020 -13.22997 -13.12145 -12.96804 -12.92356 -12.86177 -12.76530 -12.71076 -12.62653 -12.44030 -12.39984 -12.29637 -12.25257 -12.20671 -12.11987 -11.82052 -11.61119 -11.53538 -10.99270 -10.93737 -10.76318 -10.52415 -10.50247 -10.15201 -10.01839 -9.18098 -7.89618 -7.78265 -7.12234 -3.92652 -3.43167 -2.50167 -0.42107 0.17155 0.26904 2.27183 2.92037 3.38437 3.58429 3.58986 3.75766 4.19068 4.50699 4.63283 4.67014 4.90361 4.94616 4.98142 5.23109 5.32136 5.51611 5.73930 5.88218 5.92951 6.03403 6.13962 6.43009 6.49885 6.61289 6.82570 6.92287 10.23912 10.61013 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.016849 B = 0.004510 C = 0.004098 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1661.401001 B = 6207.053667 C = 6830.242906 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.135 4.135 2 C 0.065 3.935 3 H 0.095 0.905 4 C 0.488 3.512 5 O -0.680 6.680 6 O -0.688 6.688 7 N -0.955 5.955 8 C 0.094 3.906 9 S 2.687 3.313 10 O -0.948 6.948 11 O -0.945 6.945 12 C -0.665 4.665 13 C 0.044 3.956 14 C -0.128 4.128 15 C 0.419 3.581 16 F -0.141 7.141 17 F -0.162 7.162 18 F -0.176 7.176 19 F -0.180 7.180 20 F -0.153 7.153 21 C -0.131 4.131 22 C 0.038 3.962 23 H 0.056 0.944 24 H 0.071 0.929 25 H 0.048 0.952 26 H 0.048 0.952 27 H 0.059 0.941 28 H 0.106 0.894 29 H 0.192 0.808 30 H 0.193 0.807 31 H 0.192 0.808 32 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.151 1.646 -11.314 11.491 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 C -0.194 4.194 2 C -0.043 4.043 3 H 0.113 0.887 4 C 0.321 3.679 5 O -0.595 6.595 6 O -0.602 6.602 7 N -0.796 5.796 8 C -0.051 4.051 9 S 2.771 3.229 10 O -0.938 6.938 11 O -0.935 6.935 12 C -0.745 4.745 13 C 0.025 3.975 14 C -0.146 4.146 15 C 0.413 3.587 16 F -0.141 7.141 17 F -0.160 7.160 18 F -0.175 7.175 19 F -0.178 7.178 20 F -0.151 7.151 21 C -0.149 4.149 22 C 0.020 3.980 23 H 0.075 0.925 24 H 0.090 0.910 25 H 0.067 0.933 26 H 0.066 0.934 27 H 0.077 0.923 28 H 0.124 0.876 29 H 0.209 0.791 30 H 0.210 0.790 31 H 0.209 0.791 32 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges 1.037 1.905 -11.665 11.865 hybrid contribution 2.007 -0.325 0.692 2.148 sum 3.044 1.579 -10.973 11.496 Atomic orbital electron populations 1.21764 0.94127 1.02009 1.01540 1.22613 0.96410 0.97377 0.87868 0.88698 1.18369 0.78910 0.84777 0.85827 1.90595 1.53197 1.26341 1.89382 1.90703 1.67275 1.73260 1.28998 1.56944 1.61638 1.22822 1.38212 1.21602 0.99063 0.80252 1.04172 1.02569 0.72614 0.73987 0.73716 1.93588 1.85003 1.75425 1.39772 1.93598 1.82805 1.30794 1.86302 1.32258 1.29239 1.03385 1.09625 1.21274 0.88268 0.97687 0.90230 1.22048 0.91525 0.97812 1.03226 1.27201 0.39230 0.96809 0.95432 2.00000 1.91410 1.74106 1.48554 1.99922 1.79651 1.56741 1.79724 1.99920 1.97551 1.51406 1.68597 1.99919 1.96931 1.91821 1.29154 1.99924 1.77328 1.94504 1.43348 1.22008 0.93648 1.01964 0.97260 1.21213 0.87192 0.94828 0.94767 0.92510 0.91010 0.93297 0.93377 0.92273 0.87585 0.79091 0.79037 0.79115 0.79140 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 816. 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 C -0.14 -2.39 9.18 37.16 0.34 -2.05 16 2 C 0.06 1.31 3.12 -69.08 -0.22 1.10 16 3 H 0.10 1.81 6.91 -51.93 -0.36 1.45 16 4 C 0.49 13.17 7.19 36.00 0.26 13.43 16 5 O -0.68 -19.46 14.99 -20.23 -0.30 -19.76 16 6 O -0.69 -21.45 18.00 -20.22 -0.36 -21.82 16 7 N -0.95 -16.09 2.92 -115.84 -0.34 -16.43 16 8 C 0.09 1.45 8.90 59.85 0.53 1.98 16 9 S 2.69 37.93 5.64 -107.50 -0.61 37.33 16 10 O -0.95 -13.53 16.35 -57.17 -0.94 -14.47 16 11 O -0.94 -14.74 15.85 -57.17 -0.91 -15.65 16 12 C -0.67 -8.07 5.97 -39.58 -0.24 -8.31 16 13 C 0.04 0.50 9.52 -39.58 -0.38 0.13 16 14 C -0.13 -1.50 8.62 -39.58 -0.34 -1.84 16 15 C 0.42 5.58 4.82 -39.58 -0.19 5.39 16 16 F -0.14 -2.96 16.66 2.25 0.04 -2.92 16 17 F -0.16 -2.99 15.31 2.25 0.03 -2.96 16 18 F -0.18 -3.12 15.31 2.25 0.03 -3.09 16 19 F -0.18 -3.13 15.31 2.25 0.03 -3.10 16 20 F -0.15 -2.90 15.31 2.25 0.03 -2.87 16 21 C -0.13 -1.39 8.62 -39.58 -0.34 -1.73 16 22 C 0.04 0.38 9.52 -39.59 -0.38 0.01 16 23 H 0.06 0.97 7.67 -51.93 -0.40 0.57 16 24 H 0.07 1.29 8.14 -51.93 -0.42 0.87 16 25 H 0.05 0.72 8.14 -51.93 -0.42 0.30 16 26 H 0.05 0.63 8.14 -51.93 -0.42 0.20 16 27 H 0.06 0.74 7.79 -51.92 -0.40 0.33 16 28 H 0.11 1.97 5.94 -51.93 -0.31 1.66 16 29 H 0.19 1.85 7.62 -52.49 -0.40 1.45 16 30 H 0.19 1.93 7.40 -52.49 -0.39 1.54 16 31 H 0.19 1.63 7.40 -52.49 -0.39 1.24 16 32 H 0.19 1.30 7.62 -52.48 -0.40 0.90 16 LS Contribution 309.90 15.07 4.67 4.67 Total: -1.00 -38.57 309.90 -3.87 -42.44 By element: Atomic # 1 Polarization: 14.83 SS G_CDS: -4.32 Total: 10.52 kcal Atomic # 6 Polarization: 9.05 SS G_CDS: -0.95 Total: 8.10 kcal Atomic # 7 Polarization: -16.09 SS G_CDS: -0.34 Total: -16.43 kcal Atomic # 8 Polarization: -69.18 SS G_CDS: -2.51 Total: -71.69 kcal Atomic # 9 Polarization: -15.11 SS G_CDS: 0.18 Total: -14.94 kcal Atomic # 16 Polarization: 37.93 SS G_CDS: -0.61 Total: 37.33 kcal Total LS contribution 4.67 Total: 4.67 kcal Total: -38.57 -3.87 -42.44 kcal The number of atoms in the molecule is 32 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. REAL300007931059.mol2 33 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 253.596 kcal (2) G-P(sol) polarization free energy of solvation -38.571 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.024 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.869 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.440 kcal (6) G-S(sol) free energy of system = (1) + (5) 211.155 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.44 seconds