Wall clock time and date at job start Mon Jan 13 2020 20:19:37 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 1.53000 * 1 3 3 C 1.50696 * 112.85143 * 2 1 4 4 O 1.21919 * 119.99965 * 50.33675 * 3 2 1 5 5 O 1.21924 * 119.99890 * 230.32904 * 3 2 1 6 6 C 1.53785 * 113.60953 * 131.31020 * 2 1 3 7 7 C 1.53781 * 87.08132 * 89.11609 * 6 2 1 8 8 N 1.46499 * 113.61256 * 270.87834 * 7 6 2 9 9 S 1.65604 * 120.00202 * 265.72793 * 8 7 6 10 10 O 1.42105 * 106.40267 * 178.53970 * 9 8 7 11 11 O 1.42097 * 106.40013 * 311.45596 * 9 8 7 12 12 C 1.76195 * 107.21924 * 64.99930 * 9 8 7 13 13 C 1.38219 * 119.99763 * 270.27405 * 12 9 8 14 14 C 1.38256 * 119.99613 * 179.97438 * 13 12 9 15 15 C 1.38213 * 120.00435 * 359.97438 * 14 13 12 16 16 C 1.38253 * 120.00041 * 359.96886 * 15 14 13 17 Xx 1.80996 * 120.00159 * 179.97438 * 16 15 14 18 17 F 8.21254 * 57.46282 * 110.17125 * 2 1 3 19 18 F 1.60997 * 90.00151 * 315.00261 * 17 16 15 20 19 F 1.61002 * 90.00036 * 135.00508 * 17 16 15 21 20 F 1.60992 * 90.00040 * 45.00293 * 17 16 15 22 21 F 1.60999 * 90.00148 * 225.00118 * 17 16 15 23 22 C 1.38218 * 119.99970 * 359.82219 * 16 15 14 24 23 C 1.53771 * 87.08401 * 25.43123 * 7 6 2 25 24 H 1.08996 * 109.47780 * 198.15009 * 1 2 3 26 25 H 1.09002 * 109.47258 * 318.15480 * 1 2 3 27 26 H 1.09008 * 109.46937 * 78.15101 * 1 2 3 28 27 H 1.09000 * 113.60596 * 203.66436 * 6 2 1 29 28 H 1.08993 * 113.61399 * 334.56196 * 6 2 1 30 29 H 1.08997 * 113.61439 * 140.06754 * 7 6 2 31 30 H 0.97005 * 120.00186 * 85.71895 * 8 7 6 32 31 H 1.07997 * 119.99839 * 359.97438 * 13 12 9 33 32 H 1.08001 * 119.99692 * 179.97438 * 14 13 12 34 33 H 1.07998 * 119.99930 * 179.97438 * 15 14 13 35 34 H 1.07991 * 120.00158 * 179.97438 * 23 16 15 36 35 H 1.09004 * 113.61258 * 220.02273 * 24 7 6 37 36 H 1.08997 * 113.62033 * 89.11601 * 24 7 6 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 1.5300 0.0000 0.0000 3 6 2.1152 1.3887 0.0000 4 8 1.7309 2.2121 0.8128 5 8 2.9731 1.6887 -0.8128 6 6 2.1459 -0.9302 1.0585 7 6 2.0928 -2.0426 -0.0020 8 7 0.8347 -2.7931 -0.0028 9 16 0.7105 -4.2021 0.8585 10 8 -0.6227 -4.6623 0.6850 11 8 1.8511 -4.9799 0.5220 12 6 0.8759 -3.7878 2.5630 13 6 2.1262 -3.7720 3.1521 14 6 2.2560 -3.4464 4.4895 15 6 1.1358 -3.1362 5.2373 16 6 -0.1147 -3.1510 4.6478 17 9 -2.8871 -2.3874 6.4989 18 9 -1.0436 -3.6819 6.8211 19 9 -2.1201 -1.8091 4.4331 20 9 -0.8077 -1.4865 6.2656 21 9 -2.3560 -4.0045 4.9886 22 6 -0.2441 -3.4722 3.3097 23 6 2.1460 -0.9282 -1.0602 24 1 -0.3634 -0.9765 0.3201 25 1 -0.3634 0.7656 0.6856 26 1 -0.3633 0.2110 -1.0058 27 1 3.1590 -0.6512 1.3483 28 1 1.4944 -1.1105 1.9134 29 1 2.9709 -2.6885 -0.0016 30 1 0.0743 -2.4647 -0.5076 31 1 3.0015 -4.0139 2.5677 32 1 3.2329 -3.4344 4.9500 33 1 1.2372 -2.8823 6.2821 34 1 -1.2209 -3.4841 2.8493 35 1 1.4944 -1.1069 -1.9156 36 1 3.1590 -0.6486 -1.3496 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 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 REAL300008250416.mol2 37 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 20:19:37 Heat of formation + Delta-G solvation = 231.532063 kcal Electronic energy + Delta-G solvation = -34540.330301 eV Core-core repulsion = 28741.935342 eV Total energy + Delta-G solvation = -5798.394959 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 19.05 seconds Orbital eigenvalues (eV) -43.12927 -42.99403 -42.89592 -42.81320 -42.56977 -40.60031 -39.73229 -37.75055 -36.38775 -36.37557 -32.79829 -32.72546 -32.29110 -32.08810 -28.62991 -25.36477 -24.53597 -23.66326 -23.25654 -20.13230 -20.01311 -18.74599 -17.98794 -17.23657 -17.00472 -16.87744 -15.89339 -15.38708 -15.17250 -14.97950 -14.70546 -14.27672 -13.92649 -13.79467 -13.57827 -13.51469 -13.46250 -13.26419 -13.19362 -13.08207 -12.89374 -12.87662 -12.76461 -12.67335 -12.61990 -12.60436 -12.53336 -12.47153 -12.43483 -12.33247 -12.19291 -11.83803 -11.56017 -11.19632 -11.13524 -10.96798 -10.76995 -10.64497 -10.49754 -10.12117 -10.11870 -9.75322 -9.43483 -7.67389 -7.57169 -7.00708 -4.05474 -3.55584 -2.69914 -0.65441 -0.26764 -0.15730 1.97746 2.47923 3.08881 3.17083 3.28379 3.72839 3.75332 3.84100 4.20571 4.49657 4.59491 4.63503 4.86206 4.90276 4.91365 5.06588 5.19532 5.21719 5.31249 5.72772 5.88329 6.10192 6.15097 6.22185 6.32866 6.46017 6.64162 6.67912 6.73160 6.99171 7.15742 10.51385 10.90737 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.010575 B = 0.004490 C = 0.003769 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2647.215999 B = 6234.121766 C = 7426.457036 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.118 4.118 2 C -0.151 4.151 3 C 0.505 3.495 4 O -0.696 6.696 5 O -0.695 6.695 6 C -0.132 4.132 7 C 0.105 3.895 8 N -1.083 6.083 9 S 2.697 3.303 10 O -0.941 6.941 11 O -0.933 6.933 12 C -0.631 4.631 13 C -0.002 4.002 14 C -0.078 4.078 15 C -0.058 4.058 16 C 0.357 3.643 17 F -0.130 7.130 18 F -0.184 7.184 19 F -0.151 7.151 20 F -0.165 7.165 21 F -0.169 7.169 22 C -0.012 4.012 23 C -0.106 4.106 24 H 0.043 0.957 25 H 0.064 0.936 26 H 0.050 0.950 27 H 0.091 0.909 28 H 0.061 0.939 29 H 0.103 0.897 30 H 0.426 0.574 31 H 0.183 0.817 32 H 0.189 0.811 33 H 0.192 0.808 34 H 0.196 0.804 35 H 0.066 0.934 36 H 0.106 0.894 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.083 -18.234 6.033 19.319 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 -0.176 4.176 2 C -0.153 4.153 3 C 0.340 3.660 4 O -0.611 6.611 5 O -0.611 6.611 6 C -0.172 4.172 7 C -0.002 4.002 8 N -0.848 5.848 9 S 2.779 3.221 10 O -0.931 6.931 11 O -0.923 6.923 12 C -0.711 4.711 13 C -0.020 4.020 14 C -0.096 4.096 15 C -0.076 4.076 16 C 0.350 3.650 17 F -0.130 7.130 18 F -0.182 7.182 19 F -0.149 7.149 20 F -0.163 7.163 21 F -0.167 7.167 22 C -0.031 4.031 23 C -0.145 4.145 24 H 0.062 0.938 25 H 0.083 0.917 26 H 0.069 0.931 27 H 0.110 0.890 28 H 0.079 0.921 29 H 0.121 0.879 30 H 0.265 0.735 31 H 0.201 0.799 32 H 0.206 0.794 33 H 0.209 0.791 34 H 0.213 0.787 35 H 0.084 0.916 36 H 0.124 0.876 Dipole moment (debyes) X Y Z Total from point charges 2.283 -18.755 5.832 19.773 hybrid contribution -1.703 0.772 1.381 2.324 sum 0.581 -17.983 7.213 19.384 Atomic orbital electron populations 1.21511 0.93956 1.00461 1.01647 1.23078 0.95905 1.01502 0.94833 1.17900 0.81136 0.84741 0.82187 1.90629 1.69916 1.52755 1.47845 1.90615 1.40499 1.82221 1.47781 1.23301 1.01978 0.95683 0.96193 1.22123 0.83922 0.93011 1.01114 1.55400 1.22316 1.44183 1.62868 1.02349 0.74109 0.73190 0.72414 1.93662 1.36345 1.78626 1.84443 1.93648 1.51932 1.66112 1.80599 1.32098 0.95823 1.16123 1.27022 1.21677 0.96998 0.87916 0.95456 1.21688 0.96493 0.98598 0.92807 1.22238 0.84787 0.94864 1.05709 1.26655 0.54254 1.06485 0.77625 2.00000 1.99822 1.16697 1.96457 1.99919 1.94274 1.35767 1.88272 1.99924 1.96880 1.43747 1.74334 1.99923 1.85258 1.33839 1.97252 1.99920 1.96424 1.21765 1.98631 1.21414 1.02328 0.91203 0.88121 1.23065 1.03562 0.92370 0.95467 0.93849 0.91670 0.93067 0.89047 0.92073 0.87903 0.73451 0.79932 0.79437 0.79139 0.78684 0.91574 0.87583 Number of geometries 1 Number of calculations of the screened coulomb radii 4 The total number of SCF iterations 401. 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 -0.12 -2.20 8.68 37.16 0.32 -1.88 16 2 C -0.15 -3.17 1.30 -154.84 -0.20 -3.37 16 3 C 0.51 15.17 7.15 36.00 0.26 15.42 16 4 O -0.70 -23.61 17.52 -20.22 -0.35 -23.96 16 5 O -0.69 -22.89 16.81 -20.23 -0.34 -23.23 16 6 C -0.13 -2.10 6.98 -25.92 -0.18 -2.28 16 7 C 0.10 1.32 4.47 -67.12 -0.30 1.02 16 8 N -1.08 -11.38 4.80 -4.20 -0.02 -11.40 16 9 S 2.70 25.64 5.74 -107.50 -0.62 25.03 16 10 O -0.94 -11.15 17.28 -57.17 -0.99 -12.14 16 11 O -0.93 -9.98 16.81 -57.17 -0.96 -10.94 16 12 C -0.63 -4.99 5.61 -39.58 -0.22 -5.21 16 13 C 0.00 -0.01 9.52 -39.58 -0.38 -0.39 16 14 C -0.08 -0.28 10.05 -39.58 -0.40 -0.67 16 15 C -0.06 -0.38 8.62 -39.59 -0.34 -0.72 16 16 C 0.36 3.79 4.82 -39.58 -0.19 3.59 16 17 F -0.13 -2.59 16.66 2.25 0.04 -2.55 16 18 F -0.18 -2.89 15.31 2.25 0.03 -2.85 16 19 F -0.15 -2.66 15.31 2.25 0.03 -2.63 16 20 F -0.16 -2.76 15.32 2.25 0.03 -2.73 16 21 F -0.17 -2.82 15.31 2.25 0.03 -2.79 16 22 C -0.01 -0.12 8.10 -39.58 -0.32 -0.44 16 23 C -0.11 -1.80 6.71 -25.92 -0.17 -1.97 16 24 H 0.04 0.61 5.36 -51.93 -0.28 0.33 16 25 H 0.06 1.39 7.72 -51.93 -0.40 0.98 16 26 H 0.05 0.90 8.14 -51.92 -0.42 0.48 16 27 H 0.09 1.49 8.10 -51.93 -0.42 1.07 16 28 H 0.06 0.85 7.76 -51.93 -0.40 0.45 16 29 H 0.10 1.02 7.83 -51.93 -0.41 0.61 16 30 H 0.43 4.22 6.90 -34.47 -0.24 3.98 16 31 H 0.18 0.47 7.62 -52.49 -0.40 0.07 16 32 H 0.19 -0.11 8.06 -52.49 -0.42 -0.53 16 33 H 0.19 0.97 7.40 -52.49 -0.39 0.58 16 34 H 0.20 1.89 6.96 -52.49 -0.37 1.52 16 35 H 0.07 1.01 8.10 -51.93 -0.42 0.59 16 36 H 0.11 1.99 7.45 -51.93 -0.39 1.60 16 LS Contribution 336.27 15.07 5.07 5.07 Total: -1.00 -45.16 336.27 -5.12 -50.28 By element: Atomic # 1 Polarization: 16.70 SS G_CDS: -4.95 Total: 11.75 kcal Atomic # 6 Polarization: 5.22 SS G_CDS: -2.13 Total: 3.10 kcal Atomic # 7 Polarization: -11.38 SS G_CDS: -0.02 Total: -11.40 kcal Atomic # 8 Polarization: -67.62 SS G_CDS: -2.64 Total: -70.27 kcal Atomic # 9 Polarization: -13.73 SS G_CDS: 0.18 Total: -13.55 kcal Atomic # 16 Polarization: 25.64 SS G_CDS: -0.62 Total: 25.03 kcal Total LS contribution 5.07 Total: 5.07 kcal Total: -45.16 -5.12 -50.28 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. REAL300008250416.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 281.810 kcal (2) G-P(sol) polarization free energy of solvation -45.161 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 236.650 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.117 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.278 kcal (6) G-S(sol) free energy of system = (1) + (5) 231.532 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.06 seconds