Wall clock time and date at job start Thu Jan 16 2020 20:37:52 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 1.52994 * 1 3 3 C 1.52999 * 109.47229 * 2 1 4 4 C 1.53002 * 109.47362 * 179.97438 * 3 2 1 5 5 C 1.53006 * 109.46782 * 65.38969 * 4 3 2 6 6 N 1.46501 * 109.47419 * 185.38694 * 4 3 2 7 7 S 1.65607 * 119.99815 * 318.30407 * 6 4 3 8 8 O 1.42097 * 106.40201 * 52.67380 * 7 6 4 9 9 O 1.42092 * 106.39863 * 185.59689 * 7 6 4 10 10 C 1.76194 * 107.21682 * 299.13584 * 7 6 4 11 11 C 1.38240 * 120.00153 * 277.91321 * 10 7 6 12 12 C 1.38232 * 120.00158 * 180.02562 * 11 10 7 13 13 C 1.38232 * 120.00282 * 359.96872 * 12 11 10 14 Xx 1.80998 * 120.00237 * 179.97438 * 13 12 11 15 14 F 9.12295 * 106.18795 * 285.53323 * 2 1 3 16 15 F 1.61002 * 89.99775 * 135.00139 * 14 13 12 17 16 F 1.60998 * 89.99985 * 314.99933 * 14 13 12 18 17 F 1.61006 * 90.00001 * 225.00071 * 14 13 12 19 18 F 1.60993 * 89.99926 * 45.00113 * 14 13 12 20 19 C 1.38244 * 119.99737 * 359.95938 * 13 12 11 21 20 C 1.38234 * 120.00088 * 97.63534 * 10 7 6 22 21 C 1.50695 * 109.47173 * 305.38949 * 4 3 2 23 22 O 1.21931 * 120.00169 * 68.13998 * 22 4 3 24 23 O 1.21924 * 120.00081 * 248.13292 * 22 4 3 25 24 H 1.09004 * 109.47241 * 179.97438 * 1 2 3 26 25 H 1.08995 * 109.47335 * 299.99667 * 1 2 3 27 26 H 1.09002 * 109.47188 * 60.00118 * 1 2 3 28 27 H 1.09002 * 109.47188 * 119.99882 * 2 1 3 29 28 H 1.09000 * 109.47392 * 239.99611 * 2 1 3 30 29 H 1.08992 * 109.47468 * 300.00002 * 3 2 1 31 30 H 1.09001 * 109.47072 * 60.00046 * 3 2 1 32 31 H 1.08998 * 109.46969 * 55.31469 * 5 4 3 33 32 H 1.08995 * 109.46921 * 175.31769 * 5 4 3 34 33 H 1.08998 * 109.46759 * 295.31779 * 5 4 3 35 34 H 0.96992 * 120.00168 * 138.29600 * 6 4 3 36 35 H 1.08004 * 119.99594 * 359.97044 * 11 10 7 37 36 H 1.07998 * 119.99839 * 179.97438 * 12 11 10 38 37 H 1.08001 * 119.99919 * 180.02562 * 20 13 12 39 38 H 1.08001 * 119.99970 * 0.20553 * 21 10 7 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 1.5299 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 3.5700 1.4425 0.0006 5 6 4.0805 0.8416 -1.3106 6 7 4.0583 2.8176 0.1303 7 16 3.3250 4.0397 -0.7132 8 8 1.9378 3.9555 -0.4170 9 8 4.0997 5.2081 -0.4815 10 6 3.4916 3.6638 -2.4265 11 6 4.6639 3.9724 -3.0910 12 6 4.7944 3.6780 -4.4353 13 6 3.7530 3.0745 -5.1150 14 9 4.0733 2.3462 -8.4412 15 9 3.2921 1.2312 -6.6177 16 9 4.5551 4.1480 -7.1330 17 9 2.4504 3.2796 -7.1472 18 9 5.3968 2.0997 -6.6036 19 6 2.5813 2.7645 -4.4501 20 6 2.4523 3.0551 -3.1048 21 6 4.0718 0.6199 1.1592 22 8 3.9044 -0.5878 1.1672 23 8 4.6454 1.1620 2.0886 24 1 -0.3634 -1.0277 -0.0005 25 1 -0.3634 0.5137 0.8900 26 1 -0.3634 0.5138 -0.8900 27 1 1.8933 -0.5138 0.8900 28 1 1.8933 -0.5139 -0.8899 29 1 1.6767 1.9563 -0.8899 30 1 1.6766 1.9563 0.8900 31 1 3.6505 1.3859 -2.1514 32 1 5.1672 0.9174 -1.3461 33 1 3.7873 -0.2066 -1.3682 34 1 4.8110 3.0124 0.7102 35 1 5.4774 4.4444 -2.5601 36 1 5.7101 3.9196 -4.9546 37 1 1.7678 2.2925 -4.9811 38 1 1.5369 2.8129 -2.5854 RHF calculation, no. of doubly occupied orbitals= 67 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. 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 REAL300017427577.mol2 39 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 20:37:52 Heat of formation + Delta-G solvation = 203.896442 kcal Electronic energy + Delta-G solvation = -35424.850041 eV Core-core repulsion = 29597.945234 eV Total energy + Delta-G solvation = -5826.904808 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 9.78 seconds Orbital eigenvalues (eV) -43.49597 -43.45545 -42.85360 -42.58652 -42.56282 -40.48249 -38.76872 -37.32467 -35.96576 -35.26216 -33.48561 -32.42415 -32.26845 -32.06568 -29.30629 -26.29570 -24.04082 -23.69985 -22.72592 -21.06113 -19.72683 -18.55984 -17.89757 -17.10875 -16.71361 -15.92364 -15.67449 -15.47122 -14.94302 -14.85081 -14.66583 -14.59073 -14.28420 -14.18258 -13.89482 -13.62686 -13.55247 -13.39086 -13.27035 -12.99551 -12.91277 -12.83931 -12.72431 -12.58778 -12.52016 -12.37237 -12.31400 -12.16426 -12.15230 -12.09614 -11.90868 -11.73366 -11.54897 -11.40291 -11.31385 -11.22146 -11.06028 -10.83575 -10.46342 -10.31525 -10.23201 -10.01530 -9.94914 -9.18071 -7.89299 -7.71292 -7.26025 -4.15599 -3.80067 -2.53012 -0.53499 0.01609 0.25506 2.14416 2.97575 3.28630 3.47789 3.58768 3.68289 4.03896 4.47978 4.53228 4.55548 4.81355 4.85394 4.95779 5.12313 5.17088 5.36337 5.47899 5.63737 5.69055 5.83962 5.91870 5.98610 6.09156 6.30549 6.39989 6.45866 6.52195 6.65075 6.76678 6.97127 7.23788 7.42787 10.24687 10.62682 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012994 B = 0.003869 C = 0.003582 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2154.266324 B = 7235.105509 C = 7815.695297 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C -0.129 4.129 3 C -0.118 4.118 4 C 0.096 3.904 5 C -0.155 4.155 6 N -1.071 6.071 7 S 2.688 3.312 8 O -0.939 6.939 9 O -0.956 6.956 10 C -0.665 4.665 11 C 0.035 3.965 12 C -0.130 4.130 13 C 0.409 3.591 14 F -0.012 7.012 15 F -0.225 7.225 16 F -0.231 7.231 17 F -0.124 7.124 18 F -0.177 7.177 19 C -0.130 4.130 20 C 0.033 3.967 21 C 0.512 3.488 22 O -0.672 6.672 23 O -0.682 6.682 24 H 0.048 0.952 25 H 0.050 0.950 26 H 0.044 0.956 27 H 0.099 0.901 28 H 0.058 0.942 29 H 0.056 0.944 30 H 0.076 0.924 31 H 0.035 0.965 32 H 0.057 0.943 33 H 0.084 0.916 34 H 0.428 0.572 35 H 0.189 0.811 36 H 0.187 0.813 37 H 0.187 0.813 38 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.565 7.808 -10.706 13.722 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 -0.206 4.206 2 C -0.167 4.167 3 C -0.156 4.156 4 C 0.005 3.995 5 C -0.214 4.214 6 N -0.837 5.837 7 S 2.771 3.229 8 O -0.929 6.929 9 O -0.946 6.946 10 C -0.745 4.745 11 C 0.016 3.984 12 C -0.148 4.148 13 C 0.401 3.599 14 F -0.012 7.012 15 F -0.223 7.223 16 F -0.228 7.228 17 F -0.123 7.123 18 F -0.175 7.175 19 C -0.148 4.148 20 C 0.015 3.985 21 C 0.344 3.656 22 O -0.586 6.586 23 O -0.597 6.597 24 H 0.068 0.932 25 H 0.069 0.931 26 H 0.063 0.937 27 H 0.117 0.883 28 H 0.077 0.923 29 H 0.074 0.926 30 H 0.095 0.905 31 H 0.054 0.946 32 H 0.076 0.924 33 H 0.103 0.897 34 H 0.268 0.732 35 H 0.206 0.794 36 H 0.204 0.796 37 H 0.204 0.796 38 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges -3.954 8.259 -10.185 13.696 hybrid contribution 0.610 -0.399 -2.230 2.346 sum -3.344 7.859 -12.415 15.069 Atomic orbital electron populations 1.21793 0.97072 1.00762 1.00985 1.21743 0.93932 0.95971 1.05058 1.22056 0.92621 0.98423 1.02541 1.21867 0.94713 0.81418 1.01500 1.22283 1.01336 1.02942 0.94798 1.55133 1.50212 1.20578 1.57776 1.02579 0.74797 0.72991 0.72574 1.93653 1.31531 1.86318 1.81405 1.93595 1.71397 1.45747 1.83840 1.32240 1.00914 1.10873 1.30465 1.21205 0.96760 0.92163 0.88241 1.21939 1.00874 0.99931 0.92076 1.27127 0.95101 0.97759 0.39883 1.99967 1.83335 1.99293 1.18622 1.99927 1.95449 1.34936 1.91940 1.99927 1.38836 1.86796 1.97263 1.99955 1.85741 1.30562 1.96073 1.99917 1.83089 1.99089 1.35454 1.21996 0.97509 1.03003 0.92298 1.21404 0.99251 0.89984 0.87892 1.17786 0.78723 0.85877 0.83247 1.90653 1.66934 1.17507 1.83533 1.90649 1.52323 1.76828 1.39894 0.93248 0.93090 0.93694 0.88290 0.92304 0.92582 0.90506 0.94615 0.92353 0.89717 0.73179 0.79404 0.79551 0.79622 0.78896 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 175. 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 -0.15 -2.15 9.91 37.15 0.37 -1.78 16 2 C -0.13 -2.32 4.99 -26.73 -0.13 -2.45 16 3 C -0.12 -2.10 2.88 -26.73 -0.08 -2.18 16 4 C 0.10 1.89 0.90 -132.97 -0.12 1.77 16 5 C -0.15 -2.57 7.92 37.16 0.29 -2.28 16 6 N -1.07 -18.10 5.39 -0.40 0.00 -18.11 16 7 S 2.69 36.34 5.41 -107.50 -0.58 35.75 16 8 O -0.94 -14.13 13.63 -57.17 -0.78 -14.91 16 9 O -0.96 -14.15 17.51 -57.17 -1.00 -15.15 16 10 C -0.67 -6.67 4.14 -39.58 -0.16 -6.83 16 11 C 0.03 0.28 9.52 -39.58 -0.38 -0.09 16 12 C -0.13 -1.13 8.62 -39.59 -0.34 -1.47 16 13 C 0.41 4.41 4.82 -39.58 -0.19 4.22 16 14 F -0.01 -0.21 16.66 2.25 0.04 -0.17 16 15 F -0.23 -3.62 15.31 2.25 0.03 -3.58 16 16 F -0.23 -3.57 15.32 2.25 0.03 -3.54 16 17 F -0.12 -1.81 15.31 2.25 0.03 -1.77 16 18 F -0.18 -2.82 15.31 2.25 0.03 -2.79 16 19 C -0.13 -1.14 8.62 -39.58 -0.34 -1.48 16 20 C 0.03 0.29 7.21 -39.58 -0.29 0.00 16 21 C 0.51 13.89 6.52 36.00 0.23 14.12 16 22 O -0.67 -19.94 14.85 -20.24 -0.30 -20.25 16 23 O -0.68 -20.73 16.73 -20.23 -0.34 -21.07 16 24 H 0.05 0.65 8.14 -51.93 -0.42 0.23 16 25 H 0.05 0.73 8.14 -51.93 -0.42 0.31 16 26 H 0.04 0.55 8.14 -51.93 -0.42 0.13 16 27 H 0.10 2.19 5.75 -51.93 -0.30 1.89 16 28 H 0.06 1.00 6.68 -51.93 -0.35 0.65 16 29 H 0.06 0.80 4.15 -51.93 -0.22 0.58 16 30 H 0.08 1.49 7.75 -51.93 -0.40 1.09 16 31 H 0.04 0.45 4.33 -51.93 -0.22 0.22 16 32 H 0.06 0.95 8.14 -51.93 -0.42 0.52 16 33 H 0.08 1.51 6.51 -51.93 -0.34 1.18 16 34 H 0.43 7.54 7.86 -34.47 -0.27 7.26 16 35 H 0.19 1.05 7.81 -52.48 -0.41 0.64 16 36 H 0.19 1.34 7.40 -52.49 -0.39 0.96 16 37 H 0.19 1.34 7.40 -52.49 -0.39 0.95 16 38 H 0.19 1.39 6.02 -52.49 -0.32 1.07 16 LS Contribution 331.72 15.07 5.00 5.00 Total: -1.00 -37.09 331.72 -4.25 -41.35 By element: Atomic # 1 Polarization: 22.98 SS G_CDS: -5.29 Total: 17.69 kcal Atomic # 6 Polarization: 2.68 SS G_CDS: -1.13 Total: 1.55 kcal Atomic # 7 Polarization: -18.10 SS G_CDS: 0.00 Total: -18.11 kcal Atomic # 8 Polarization: -68.96 SS G_CDS: -2.42 Total: -71.38 kcal Atomic # 9 Polarization: -12.02 SS G_CDS: 0.18 Total: -11.85 kcal Atomic # 16 Polarization: 36.34 SS G_CDS: -0.58 Total: 35.75 kcal Total LS contribution 5.00 Total: 5.00 kcal Total: -37.09 -4.25 -41.35 kcal The number of atoms in the molecule is 38 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. REAL300017427577.mol2 39 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 245.243 kcal (2) G-P(sol) polarization free energy of solvation -37.095 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 208.149 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.252 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.347 kcal (6) G-S(sol) free energy of system = (1) + (5) 203.896 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.78 seconds