Wall clock time and date at job start Thu Jan 16 2020 20:17:41 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.09008 * 109.51197 * 240.00228 * 4 2 1 6 6 C 1.53294 * 109.51574 * 119.89582 * 4 2 1 7 7 N 1.47160 * 108.38301 * 187.77412 * 6 4 2 8 8 S 1.65601 * 120.97962 * 230.51317 * 7 6 4 9 9 O 1.42105 * 106.40174 * 203.54116 * 8 7 6 10 10 O 1.42099 * 106.40179 * 336.46308 * 8 7 6 11 11 C 1.76199 * 107.21922 * 90.00153 * 8 7 6 12 12 C 1.38234 * 120.00225 * 270.27651 * 11 8 7 13 13 C 1.38234 * 119.99894 * 180.02562 * 12 11 8 14 14 C 1.38228 * 120.00486 * 359.97118 * 13 12 11 15 Xx 1.80999 * 120.00305 * 179.97438 * 14 13 12 16 15 F 9.69602 * 137.70525 * 119.54115 * 2 1 3 17 16 F 1.60996 * 90.00103 * 135.00037 * 15 14 13 18 17 F 1.61007 * 89.99726 * 314.99744 * 15 14 13 19 18 F 1.61005 * 89.99825 * 225.00007 * 15 14 13 20 19 F 1.60989 * 90.00021 * 44.99850 * 15 14 13 21 20 C 1.38242 * 119.99769 * 359.96028 * 14 13 12 22 21 C 1.38231 * 119.99861 * 359.85197 * 21 14 13 23 22 C 1.47150 * 118.03480 * 50.53844 * 7 6 4 24 23 C 1.53297 * 108.38347 * 309.46008 * 23 7 6 25 24 O 1.42958 * 109.26445 * 52.28078 * 24 23 7 26 25 H 1.08993 * 109.68542 * 307.49530 * 6 4 2 27 26 H 1.09001 * 109.68185 * 68.05413 * 6 4 2 28 27 H 1.07995 * 119.99949 * 359.96906 * 12 11 8 29 28 H 1.08006 * 119.99526 * 179.97438 * 13 12 11 30 29 H 1.08002 * 119.99974 * 180.02562 * 21 14 13 31 30 H 1.08003 * 119.99978 * 179.97438 * 22 21 14 32 31 H 1.08998 * 109.68155 * 69.18748 * 23 7 6 33 32 H 1.09003 * 109.68060 * 189.74200 * 23 7 6 34 33 H 1.09001 * 109.51108 * 172.23067 * 24 23 7 35 34 H 1.09001 * 109.51635 * 292.38018 * 24 23 7 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 1 2.5997 -1.3592 0.8962 6 6 2.8525 -1.3942 -1.2461 7 7 3.4297 -2.7462 -1.3124 8 16 5.0559 -2.9690 -1.5319 9 8 5.2114 -4.2663 -2.0908 10 8 5.5415 -1.7896 -2.1583 11 6 5.7954 -3.0240 0.0664 12 6 6.2384 -1.8586 0.6635 13 6 6.8190 -1.9019 1.9173 14 6 6.9561 -3.1103 2.5742 15 9 8.3913 -3.2171 5.6767 16 9 6.5484 -4.1512 4.7233 17 9 8.8856 -2.1828 3.7077 18 9 8.5936 -4.4401 3.7652 19 9 6.8404 -1.8940 4.6659 20 6 6.5118 -4.2756 1.9777 21 6 5.9276 -4.2319 0.7257 22 6 2.5191 -3.8943 -1.1783 23 6 1.6556 -3.6833 0.0706 24 8 1.0447 -2.3923 0.0090 25 1 2.2476 -1.2094 -2.1337 26 1 3.6524 -0.6561 -1.1861 27 1 6.1318 -0.9145 0.1501 28 1 7.1655 -0.9914 2.3836 29 1 6.6185 -5.2197 2.4912 30 1 5.5809 -5.1423 0.2595 31 1 1.8806 -3.9612 -2.0592 32 1 3.0982 -4.8119 -1.0735 33 1 0.8824 -4.4504 0.1125 34 1 2.2813 -3.7470 0.9609 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 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 REAL300017307153.mol2 35 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 20:17:41 Heat of formation + Delta-G solvation = 175.507725 kcal Electronic energy + Delta-G solvation = -34415.342648 eV Core-core repulsion = 28451.373719 eV Total energy + Delta-G solvation = -5963.968929 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 29.67 seconds Orbital eigenvalues (eV) -43.25287 -43.09531 -43.05299 -42.95394 -42.65274 -40.60834 -39.17902 -37.80827 -36.80159 -36.34430 -34.69908 -32.61859 -32.41556 -32.29760 -31.09534 -27.06689 -24.42655 -24.15281 -23.93894 -21.76939 -19.77534 -18.92627 -18.23404 -17.74342 -17.04453 -16.20655 -16.09614 -15.80332 -15.75373 -15.10409 -14.97621 -14.87966 -14.76013 -14.69754 -14.06682 -13.99738 -13.62159 -13.44240 -13.40703 -13.15524 -13.10225 -13.02266 -12.99695 -12.88076 -12.80158 -12.77575 -12.68554 -12.65817 -12.56511 -12.49459 -12.47025 -12.35064 -11.88522 -11.84960 -11.28787 -11.21956 -11.00877 -10.66617 -10.50841 -10.38935 -10.23829 -10.10439 -8.74793 -7.87649 -7.73937 -7.31317 -4.17445 -3.66521 -2.78520 -0.79647 -0.18532 -0.18266 1.89688 2.45600 3.06282 3.18777 3.25943 3.38960 3.82417 4.08817 4.19867 4.30390 4.33453 4.57772 4.61107 4.65361 4.81726 4.89627 5.05847 5.17439 5.18196 5.23222 5.51692 5.68961 5.74578 5.86930 5.91855 6.16174 6.48795 6.50679 7.69714 10.26348 10.68525 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.011680 B = 0.003862 C = 0.003430 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2396.611520 B = 7248.221416 C = 8161.898396 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.665 6.665 2 C 0.506 3.494 3 O -0.686 6.686 4 C 0.011 3.989 5 H 0.055 0.945 6 C 0.107 3.893 7 N -0.990 5.990 8 S 2.691 3.309 9 O -0.940 6.940 10 O -0.930 6.930 11 C -0.677 4.677 12 C 0.043 3.957 13 C -0.126 4.126 14 C 0.414 3.586 15 F -0.133 7.133 16 F -0.166 7.166 17 F -0.167 7.167 18 F -0.172 7.172 19 F -0.153 7.153 20 C -0.130 4.130 21 C 0.035 3.965 22 C 0.084 3.916 23 C 0.037 3.963 24 O -0.341 6.341 25 H 0.088 0.912 26 H 0.104 0.896 27 H 0.196 0.804 28 H 0.192 0.808 29 H 0.189 0.811 30 H 0.192 0.808 31 H 0.089 0.911 32 H 0.094 0.906 33 H 0.102 0.898 34 H 0.045 0.955 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.003 -13.694 -2.478 18.378 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 -0.578 6.578 2 C 0.338 3.662 3 O -0.603 6.603 4 C -0.051 4.051 5 H 0.073 0.927 6 C -0.017 4.017 7 N -0.832 5.832 8 S 2.775 3.225 9 O -0.930 6.930 10 O -0.921 6.921 11 C -0.757 4.757 12 C 0.025 3.975 13 C -0.144 4.144 14 C 0.408 3.592 15 F -0.133 7.133 16 F -0.164 7.164 17 F -0.165 7.165 18 F -0.171 7.171 19 F -0.151 7.151 20 C -0.148 4.148 21 C 0.017 3.983 22 C -0.041 4.041 23 C -0.042 4.042 24 O -0.258 6.258 25 H 0.106 0.894 26 H 0.122 0.878 27 H 0.213 0.787 28 H 0.209 0.791 29 H 0.206 0.794 30 H 0.209 0.791 31 H 0.107 0.893 32 H 0.112 0.888 33 H 0.120 0.880 34 H 0.064 0.936 Dipole moment (debyes) X Y Z Total from point charges 12.025 -13.375 -3.256 18.278 hybrid contribution 1.278 -0.514 2.332 2.709 sum 13.304 -13.889 -0.923 19.255 Atomic orbital electron populations 1.90684 1.17376 1.89555 1.60174 1.17781 0.86574 0.84526 0.77291 1.90720 1.74092 1.32033 1.63411 1.24214 0.93044 0.92955 0.94928 0.92709 1.22163 0.98867 0.79560 1.01103 1.57892 1.22798 1.14322 1.88177 1.02609 0.72485 0.74156 0.73252 1.93614 1.85432 1.39942 1.74055 1.93654 1.79046 1.48178 1.71174 1.32254 1.15652 0.99057 1.28708 1.21372 0.88383 0.99690 0.88048 1.22008 1.00941 0.98581 0.92839 1.27180 0.90864 0.95087 0.46116 2.00000 1.97894 1.15567 1.99798 1.99920 1.83146 1.36083 1.97277 1.99922 1.90967 1.33598 1.92049 1.99920 1.98422 1.26401 1.92314 1.99923 1.96680 1.21255 1.97291 1.21915 0.99322 0.99608 0.93910 1.21226 0.90821 0.98593 0.87680 1.22288 0.93468 0.86948 1.01387 1.22954 0.97307 0.88894 0.95074 1.88267 1.31468 1.11866 1.94249 0.89355 0.87763 0.78666 0.79079 0.79354 0.79105 0.89250 0.88787 0.87998 0.93643 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 656. 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 -0.67 -22.52 17.40 -26.62 -0.46 -22.99 16 2 C 0.51 15.09 7.46 36.00 0.27 15.36 16 3 O -0.69 -21.94 17.88 -20.23 -0.36 -22.30 16 4 C 0.01 0.23 3.27 -27.73 -0.09 0.14 16 5 H 0.06 1.07 8.14 -51.92 -0.42 0.65 16 6 C 0.11 1.82 5.76 -3.53 -0.02 1.80 16 7 N -0.99 -12.16 3.34 -113.06 -0.38 -12.54 16 8 S 2.69 27.47 5.70 -107.50 -0.61 26.86 16 9 O -0.94 -10.08 16.08 -57.17 -0.92 -11.00 16 10 O -0.93 -11.94 16.09 -57.17 -0.92 -12.86 16 11 C -0.68 -5.13 5.97 -39.58 -0.24 -5.37 16 12 C 0.04 0.32 9.52 -39.58 -0.38 -0.06 16 13 C -0.13 -1.01 8.62 -39.59 -0.34 -1.35 16 14 C 0.41 4.03 4.82 -39.58 -0.19 3.84 16 15 F -0.13 -2.49 16.66 2.25 0.04 -2.46 16 16 F -0.17 -2.56 15.31 2.25 0.03 -2.52 16 17 F -0.17 -2.56 15.32 2.25 0.03 -2.53 16 18 F -0.17 -2.57 15.32 2.25 0.03 -2.53 16 19 F -0.15 -2.47 15.31 2.25 0.03 -2.44 16 20 C -0.13 -0.87 8.62 -39.58 -0.34 -1.21 16 21 C 0.04 0.19 9.52 -39.58 -0.38 -0.18 16 22 C 0.08 0.89 6.57 -3.53 -0.02 0.86 16 23 C 0.04 0.47 6.98 37.31 0.26 0.73 16 24 O -0.34 -6.99 9.92 -55.05 -0.55 -7.53 16 25 H 0.09 1.59 8.13 -51.93 -0.42 1.17 16 26 H 0.10 1.67 7.25 -51.93 -0.38 1.30 16 27 H 0.20 1.16 7.62 -52.49 -0.40 0.76 16 28 H 0.19 1.33 7.40 -52.48 -0.39 0.95 16 29 H 0.19 0.96 7.40 -52.49 -0.39 0.57 16 30 H 0.19 0.45 7.62 -52.48 -0.40 0.05 16 31 H 0.09 0.93 8.14 -51.93 -0.42 0.51 16 32 H 0.09 0.63 7.25 -51.93 -0.38 0.26 16 33 H 0.10 1.05 8.14 -51.93 -0.42 0.63 16 34 H 0.05 0.50 8.14 -51.93 -0.42 0.08 16 LS Contribution 326.69 15.07 4.92 4.92 Total: -1.00 -43.43 326.69 -5.01 -48.44 By element: Atomic # 1 Polarization: 11.35 SS G_CDS: -4.44 Total: 6.91 kcal Atomic # 6 Polarization: 16.03 SS G_CDS: -1.47 Total: 14.56 kcal Atomic # 7 Polarization: -12.16 SS G_CDS: -0.38 Total: -12.54 kcal Atomic # 8 Polarization: -73.47 SS G_CDS: -3.21 Total: -76.68 kcal Atomic # 9 Polarization: -12.65 SS G_CDS: 0.18 Total: -12.48 kcal Atomic # 16 Polarization: 27.47 SS G_CDS: -0.61 Total: 26.86 kcal Total LS contribution 4.92 Total: 4.92 kcal Total: -43.43 -5.01 -48.44 kcal The number of atoms in the molecule is 34 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. REAL300017307153.mol2 35 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 223.952 kcal (2) G-P(sol) polarization free energy of solvation -43.430 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 180.522 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.014 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.444 kcal (6) G-S(sol) free energy of system = (1) + (5) 175.508 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.67 seconds