Wall clock time and date at job start Wed Jan 15 2020 12:51:46 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 C 1.54887 * 110.48786 * 35.22005 * 4 2 1 6 6 C 1.54892 * 102.74966 * 156.62250 * 5 4 2 7 7 C 1.54261 * 104.19689 * 322.06001 * 6 5 4 8 8 C 1.53879 * 106.59988 * 23.61030 * 7 6 5 9 9 N 1.46494 * 110.03217 * 240.71839 * 8 7 6 10 10 S 1.65605 * 119.99872 * 263.54312 * 9 8 7 11 11 O 1.42098 * 106.40379 * 178.53841 * 10 9 8 12 12 O 1.42106 * 106.40008 * 311.46204 * 10 9 8 13 13 C 1.76203 * 107.21766 * 64.99746 * 10 9 8 14 14 C 1.38232 * 120.00185 * 270.27620 * 13 10 9 15 15 C 1.38237 * 120.00175 * 180.02562 * 14 13 10 16 16 C 1.38232 * 119.99665 * 359.97438 * 15 14 13 17 Xx 1.81002 * 119.99734 * 179.97438 * 16 15 14 18 17 F 9.99834 * 143.58911 * 293.42873 * 4 1 2 19 18 F 1.60996 * 90.00134 * 134.99928 * 17 16 15 20 19 F 1.61003 * 90.00102 * 314.99851 * 17 16 15 21 20 F 1.60998 * 89.99959 * 224.99873 * 17 16 15 22 21 F 1.60998 * 90.00041 * 44.99873 * 17 16 15 23 22 C 1.38230 * 120.00390 * 359.95544 * 16 15 14 24 23 C 1.38236 * 119.99872 * 359.86126 * 23 16 15 25 24 H 1.09001 * 110.43326 * 272.54129 * 4 2 1 26 25 H 1.09003 * 110.76174 * 274.94118 * 5 4 2 27 26 H 1.08998 * 110.75601 * 38.31024 * 5 4 2 28 27 H 1.09002 * 110.48536 * 80.74173 * 6 5 4 29 28 H 1.08999 * 110.48520 * 203.37673 * 6 5 4 30 29 H 1.09002 * 110.02918 * 142.88979 * 7 6 5 31 30 H 1.08996 * 110.03425 * 264.32608 * 7 6 5 32 31 H 1.08991 * 110.03275 * 119.28093 * 8 7 6 33 32 H 0.96995 * 120.00818 * 83.54281 * 9 8 7 34 33 H 1.08007 * 120.00011 * 359.97438 * 14 13 10 35 34 H 1.07998 * 120.00130 * 179.97438 * 15 14 13 36 35 H 1.07998 * 119.99966 * 180.02562 * 23 16 15 37 36 H 1.08006 * 120.00291 * 179.97438 * 24 23 16 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 6 1.2175 -2.3711 -0.8256 6 6 2.3431 -3.3611 -1.2154 7 6 3.5620 -2.4575 -1.4939 8 6 3.3266 -1.1502 -0.7171 9 7 3.2731 -0.0179 -1.6450 10 16 4.6269 0.8974 -1.9133 11 8 4.2634 1.8796 -2.8738 12 8 5.1537 1.2194 -0.6334 13 6 5.8151 -0.1446 -2.6925 14 6 6.7038 -0.8739 -1.9250 15 6 7.6363 -1.6911 -2.5364 16 6 7.6796 -1.7792 -3.9152 17 9 9.9858 -3.8017 -5.4276 18 9 7.7612 -3.4107 -5.7040 19 9 10.0410 -2.2864 -3.7274 20 9 9.2363 -1.6776 -5.7685 21 9 8.5658 -4.0196 -3.6629 22 6 6.7900 -1.0511 -4.6827 23 6 5.8550 -0.2369 -4.0712 24 1 2.1239 -1.6523 1.0282 25 1 0.4590 -2.8674 -0.2202 26 1 0.7720 -1.9235 -1.7140 27 1 2.5538 -4.0428 -0.3914 28 1 2.0682 -3.9177 -2.1113 29 1 4.4734 -2.9415 -1.1428 30 1 3.6365 -2.2494 -2.5612 31 1 4.1237 -0.9997 0.0108 32 1 2.4449 0.1958 -2.1023 33 1 6.6702 -0.8047 -0.8477 34 1 8.3309 -2.2605 -1.9367 35 1 6.8236 -1.1203 -5.7599 36 1 5.1601 0.3324 -4.6709 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 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 REAL300010916375.mol2 37 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 12:51:46 Heat of formation + Delta-G solvation = 204.385438 kcal Electronic energy + Delta-G solvation = -34209.175389 eV Core-core repulsion = 28409.603265 eV Total energy + Delta-G solvation = -5799.572125 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 39.48 seconds Orbital eigenvalues (eV) -43.22295 -43.10114 -42.98810 -42.92487 -42.67016 -40.53171 -38.87632 -37.19913 -36.04829 -35.78045 -33.19909 -32.53166 -32.19634 -31.95806 -28.41647 -26.92486 -24.12986 -23.78446 -21.02768 -20.25324 -19.89160 -18.65523 -17.76872 -17.45657 -16.77081 -16.00924 -15.60806 -15.50387 -15.09750 -14.90934 -14.74424 -14.65384 -14.17581 -14.00381 -13.65550 -13.62061 -13.43037 -13.36111 -13.17349 -13.03421 -12.99470 -12.92692 -12.84446 -12.66479 -12.61337 -12.50112 -12.45908 -12.43432 -12.01162 -11.96273 -11.80941 -11.52345 -11.31765 -11.19794 -10.85978 -10.75537 -10.74549 -10.59227 -10.42499 -10.30650 -10.24525 -10.18131 -9.11386 -7.66996 -7.54054 -7.08347 -4.16246 -3.66288 -2.74593 -0.67028 -0.11050 0.28257 2.02725 3.11450 3.13918 3.34637 3.56561 3.75562 3.95291 4.39359 4.41796 4.56097 4.72238 4.76265 4.80971 4.92441 5.02807 5.10582 5.26397 5.38781 5.53172 5.77835 5.84247 5.99892 6.04874 6.07353 6.11018 6.31574 6.62708 6.72142 6.83737 7.02103 7.40717 10.48225 10.87602 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.016507 B = 0.003492 C = 0.003162 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1695.846986 B = 8015.613158 C = 8852.686453 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.696 6.696 2 C 0.499 3.501 3 O -0.685 6.685 4 C -0.165 4.165 5 C -0.097 4.097 6 C -0.124 4.124 7 C -0.149 4.149 8 C 0.163 3.837 9 N -1.061 6.061 10 S 2.697 3.303 11 O -0.948 6.948 12 O -0.930 6.930 13 C -0.672 4.672 14 C 0.036 3.964 15 C -0.130 4.130 16 C 0.416 3.584 17 F -0.133 7.133 18 F -0.168 7.168 19 F -0.171 7.171 20 F -0.171 7.171 21 F -0.167 7.167 22 C -0.131 4.131 23 C 0.037 3.963 24 H 0.080 0.920 25 H 0.064 0.936 26 H 0.065 0.935 27 H 0.063 0.937 28 H 0.060 0.940 29 H 0.065 0.935 30 H 0.067 0.933 31 H 0.086 0.914 32 H 0.426 0.574 33 H 0.195 0.805 34 H 0.193 0.807 35 H 0.192 0.808 36 H 0.195 0.805 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.300 -5.877 -6.540 14.318 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 -0.612 6.612 2 C 0.334 3.666 3 O -0.601 6.601 4 C -0.188 4.188 5 C -0.134 4.134 6 C -0.162 4.162 7 C -0.188 4.188 8 C 0.055 3.945 9 N -0.824 5.824 10 S 2.777 3.223 11 O -0.938 6.938 12 O -0.920 6.920 13 C -0.750 4.750 14 C 0.017 3.983 15 C -0.148 4.148 16 C 0.410 3.590 17 F -0.133 7.133 18 F -0.166 7.166 19 F -0.169 7.169 20 F -0.170 7.170 21 F -0.165 7.165 22 C -0.149 4.149 23 C 0.019 3.981 24 H 0.098 0.902 25 H 0.082 0.918 26 H 0.084 0.916 27 H 0.081 0.919 28 H 0.079 0.921 29 H 0.084 0.916 30 H 0.086 0.914 31 H 0.104 0.896 32 H 0.265 0.735 33 H 0.211 0.789 34 H 0.210 0.790 35 H 0.209 0.791 36 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges 11.416 -4.694 -6.261 13.840 hybrid contribution 1.205 -1.926 -1.106 2.527 sum 12.621 -6.620 -7.367 16.043 Atomic orbital electron populations 1.90657 1.17976 1.90265 1.62341 1.17953 0.86114 0.85822 0.76731 1.90635 1.73887 1.33886 1.61675 1.23444 0.94364 1.02623 0.98341 1.22219 0.96338 0.95016 0.99869 1.22379 0.95494 0.97607 1.00694 1.22884 0.98882 0.96475 1.00598 1.21213 1.00334 0.83239 0.89666 1.55009 1.25174 1.46347 1.55883 1.02382 0.72909 0.72938 0.74048 1.93590 1.82254 1.54817 1.63140 1.93615 1.79875 1.80567 1.37955 1.32621 1.19024 1.18141 1.05197 1.21373 0.87393 0.87704 1.01797 1.22089 1.01853 1.01469 0.89426 1.27215 0.70370 0.78443 0.82959 2.00000 1.58707 1.54838 1.99717 1.99921 1.40687 1.79428 1.96604 1.99922 1.71132 1.53943 1.91882 1.99922 1.88015 1.34186 1.94837 1.99921 1.64542 1.64127 1.87934 1.22092 0.92058 0.95007 1.05778 1.21328 0.92931 0.91331 0.92494 0.90214 0.91755 0.91646 0.91855 0.92124 0.91614 0.91383 0.89571 0.73529 0.78853 0.79039 0.79076 0.78854 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 840. 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 -0.70 -22.43 17.43 -20.23 -0.35 -22.78 16 2 C 0.50 14.07 6.48 36.00 0.23 14.31 16 3 O -0.69 -20.85 15.67 -20.23 -0.32 -21.16 16 4 C -0.17 -3.37 3.34 -90.12 -0.30 -3.67 16 5 C -0.10 -1.68 5.90 -24.74 -0.15 -1.83 16 6 C -0.12 -1.56 6.83 -25.07 -0.17 -1.73 16 7 C -0.15 -1.70 6.60 -25.61 -0.17 -1.86 16 8 C 0.16 2.54 3.27 -66.81 -0.22 2.32 16 9 N -1.06 -17.19 3.50 -3.94 -0.01 -17.20 16 10 S 2.70 37.95 5.72 -107.50 -0.61 37.34 16 11 O -0.95 -15.27 17.28 -57.17 -0.99 -16.26 16 12 O -0.93 -15.84 16.65 -57.17 -0.95 -16.80 16 13 C -0.67 -5.74 5.95 -39.58 -0.24 -5.98 16 14 C 0.04 0.24 9.52 -39.58 -0.38 -0.14 16 15 C -0.13 -0.91 8.62 -39.58 -0.34 -1.26 16 16 C 0.42 3.84 4.82 -39.59 -0.19 3.65 16 17 F -0.13 -2.43 16.66 2.25 0.04 -2.39 16 18 F -0.17 -2.50 15.31 2.25 0.03 -2.46 16 19 F -0.17 -2.54 15.32 2.25 0.03 -2.50 16 20 F -0.17 -2.55 15.32 2.25 0.03 -2.51 16 21 F -0.17 -2.48 15.31 2.25 0.03 -2.44 16 22 C -0.13 -0.91 8.62 -39.59 -0.34 -1.25 16 23 C 0.04 0.24 9.52 -39.58 -0.38 -0.13 16 24 H 0.08 1.56 8.14 -51.93 -0.42 1.13 16 25 H 0.06 1.13 8.14 -51.93 -0.42 0.71 16 26 H 0.06 1.21 8.05 -51.93 -0.42 0.79 16 27 H 0.06 0.72 8.14 -51.93 -0.42 0.30 16 28 H 0.06 0.68 8.14 -51.93 -0.42 0.26 16 29 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 30 H 0.07 0.67 7.92 -51.93 -0.41 0.25 16 31 H 0.09 1.22 7.55 -51.93 -0.39 0.82 16 32 H 0.43 7.56 7.72 -34.47 -0.27 7.29 16 33 H 0.19 0.94 7.62 -52.48 -0.40 0.54 16 34 H 0.19 1.05 7.40 -52.49 -0.39 0.66 16 35 H 0.19 1.04 7.40 -52.49 -0.39 0.65 16 36 H 0.19 0.85 7.62 -52.48 -0.40 0.45 16 LS Contribution 335.60 15.07 5.06 5.06 Total: -1.00 -41.85 335.60 -5.82 -47.66 By element: Atomic # 1 Polarization: 19.19 SS G_CDS: -5.18 Total: 14.02 kcal Atomic # 6 Polarization: 5.08 SS G_CDS: -2.63 Total: 2.44 kcal Atomic # 7 Polarization: -17.19 SS G_CDS: -0.01 Total: -17.20 kcal Atomic # 8 Polarization: -74.39 SS G_CDS: -2.61 Total: -77.00 kcal Atomic # 9 Polarization: -12.49 SS G_CDS: 0.18 Total: -12.31 kcal Atomic # 16 Polarization: 37.95 SS G_CDS: -0.61 Total: 37.34 kcal Total LS contribution 5.06 Total: 5.06 kcal Total: -41.85 -5.82 -47.66 kcal The number of atoms in the molecule is 36 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. REAL300010916375.mol2 37 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 252.050 kcal (2) G-P(sol) polarization free energy of solvation -41.848 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 210.202 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.817 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.665 kcal (6) G-S(sol) free energy of system = (1) + (5) 204.385 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.48 seconds