Wall clock time and date at job start Fri Jan 17 2020 00:10:10 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= 0 * 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 1.21924 * 1 3 3 O 1.21919 * 120.00021 * 2 1 4 4 C 1.50706 * 119.99602 * 179.72793 * 2 1 3 5 5 H 1.08998 * 109.47012 * 239.99169 * 4 2 1 6 6 C 1.52998 * 109.46708 * 119.99775 * 4 2 1 7 7 C 1.53007 * 109.46952 * 174.99814 * 6 4 2 8 8 S 1.81401 * 109.47225 * 180.02562 * 7 6 4 9 9 C 1.81401 * 102.99918 * 180.02562 * 8 7 6 10 10 F 1.39897 * 109.47221 * 60.00037 * 9 8 7 11 11 F 1.39896 * 109.46981 * 179.97438 * 9 8 7 12 12 F 1.39899 * 109.47079 * 299.99805 * 9 8 7 13 13 N 1.46895 * 109.47182 * 359.97438 * 4 2 1 14 14 H 1.00901 * 109.47253 * 54.99933 * 13 4 2 15 15 H 1.00899 * 109.46743 * 174.99749 * 13 4 2 16 16 C 1.46894 * 109.47216 * 294.99677 * 13 4 2 17 17 C 1.50706 * 109.47545 * 180.02562 * 16 13 4 18 18 C 1.38364 * 119.87712 * 269.73066 * 17 16 13 19 19 C 1.37973 * 120.12349 * 179.76043 * 18 17 16 20 20 C 1.39400 * 119.87396 * 0.52970 * 19 18 17 21 Xx 1.57000 * 120.12255 * 179.70140 * 20 19 18 22 21 O 1.41992 * 119.99783 * 180.02562 * 21 20 19 23 22 O 1.42003 * 119.99610 * 0.02562 * 21 20 19 24 23 C 1.39387 * 119.75507 * 359.72524 * 20 19 18 25 24 C 1.37977 * 119.87879 * 359.97438 * 24 20 19 26 25 H 1.08996 * 109.47332 * 294.99686 * 6 4 2 27 26 H 1.09002 * 109.47541 * 54.99998 * 6 4 2 28 27 H 1.08996 * 109.46997 * 300.00077 * 7 6 4 29 28 H 1.08993 * 109.47051 * 59.99738 * 7 6 4 30 29 H 1.09004 * 109.47427 * 300.00272 * 16 13 4 31 30 H 1.09004 * 109.47011 * 60.00169 * 16 13 4 32 31 H 1.08008 * 119.94435 * 0.02562 * 18 17 16 33 32 H 1.07994 * 120.06832 * 180.23484 * 19 18 17 34 33 H 0.96700 * 113.99989 * 179.97438 * 22 21 20 35 34 H 0.96705 * 113.99213 * 180.02562 * 23 21 20 36 35 H 1.07998 * 120.05941 * 179.97438 * 24 20 19 37 36 H 1.08001 * 119.93858 * 180.02562 * 25 24 20 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 1.0558 0.0000 4 6 1.9727 -1.3052 0.0062 5 1 2.5994 -1.3587 0.8964 6 6 2.8522 -1.3922 -1.2427 7 6 3.7097 -2.6576 -1.1754 8 16 4.7531 -2.7604 -2.6558 9 6 5.6785 -4.2989 -2.3967 10 9 4.7838 -5.3696 -2.2941 11 9 6.5392 -4.5132 -3.4786 12 9 6.4256 -4.2009 -1.2181 13 7 1.0181 -2.4216 0.0121 14 1 0.3844 -2.3266 -0.7674 15 1 1.5198 -3.2935 -0.0667 16 6 0.2555 -2.4072 1.2676 17 6 -0.7235 -3.5530 1.2740 18 6 -1.9999 -3.3717 0.7717 19 6 -2.8987 -4.4186 0.7706 20 6 -2.5222 -5.6575 1.2868 21 8 -3.1565 -8.1114 1.8219 22 8 -4.8515 -6.6691 0.7750 23 6 -1.2367 -5.8329 1.7964 24 6 -0.3441 -4.7809 1.7868 25 1 2.2205 -1.4281 -2.1302 26 1 3.4997 -0.5167 -1.2928 27 1 4.3414 -2.6216 -0.2879 28 1 3.0623 -3.5329 -1.1253 29 1 0.9400 -2.5100 2.1097 30 1 -0.2865 -1.4653 1.3527 31 1 -2.2920 -2.4102 0.3758 32 1 -3.8935 -4.2772 0.3748 33 1 -3.8512 -8.7830 1.7841 34 1 -5.4069 -7.4592 0.8233 35 1 -0.9400 -6.7906 2.1979 36 1 0.6523 -4.9158 2.1810 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 No. of singly occupied orbitals= 1 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=0 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 REAL300018431347.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:10:10 Heat of formation + Delta-G solvation = -47.730349 kcal Electronic energy + Delta-G solvation = -27065.676713 eV Core-core repulsion = 22194.079978 eV Total energy + Delta-G solvation = -4871.596734 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 326.086 amu Computer time = 0.74 seconds Orbital eigenvalues (eV) -51.62290 -49.24291 -49.22002 -43.04220 -41.11421 -38.69600 -36.01227 -34.71784 -33.40409 -33.31071 -33.05472 -32.61849 -29.34705 -27.96449 -27.60716 -24.92964 -24.36754 -23.25911 -21.71906 -20.77498 -20.11645 -20.08529 -20.00662 -19.30393 -18.35855 -17.58535 -17.35826 -17.20423 -16.87972 -16.74961 -16.14247 -16.03763 -15.92490 -15.84474 -15.71369 -15.64096 -15.60247 -15.33804 -15.30830 -15.17162 -15.06533 -14.91768 -14.50520 -14.32157 -14.15022 -13.97014 -13.30382 -13.24567 -13.01215 -12.11995 -11.46725 -11.32116 -11.27789 -11.25048 -10.13730 -10.08916 -10.03108 -9.96579 -9.77708 -6.42106 -3.28462 -1.45065 -1.35154 -0.96124 -0.02550 0.27670 1.34033 1.66768 1.83021 2.14791 2.26740 2.42425 2.44082 2.47313 2.52541 2.60949 2.71290 2.77410 2.84658 2.88481 3.02977 3.19937 3.31805 3.38302 3.60104 3.69583 3.70603 3.81307 3.88651 3.88936 4.04800 4.12702 4.32695 4.40828 4.42995 6.33762 6.52451 8.00967 8.24190 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.666 6.666 2 C 0.496 3.504 3 O -0.623 6.623 4 C -0.045 4.045 5 H 0.140 0.860 6 C -0.110 4.110 7 C -0.123 4.123 8 S -0.130 6.130 9 C 0.461 3.539 10 F -0.170 7.170 11 F -0.144 7.144 12 F -0.166 7.166 13 N -0.486 5.486 14 H 0.429 0.571 15 H 0.403 0.597 16 C 0.036 3.964 17 C -0.142 4.142 18 C -0.043 4.043 19 C -0.107 4.107 20 C 0.328 3.672 21 O -0.655 6.655 22 O -0.646 6.646 23 C -0.110 4.110 24 C -0.058 4.058 25 H 0.098 0.902 26 H 0.131 0.869 27 H 0.113 0.887 28 H 0.089 0.911 29 H 0.135 0.865 30 H 0.177 0.823 31 H 0.180 0.820 32 H 0.180 0.820 33 H 0.341 0.659 34 H 0.342 0.658 35 H 0.178 0.822 36 H 0.168 0.832 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.110 -6.228 1.693 7.164 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 -0.582 6.582 2 C 0.325 3.675 3 O -0.531 6.531 4 C -0.153 4.153 5 H 0.158 0.842 6 C -0.149 4.149 7 C -0.272 4.272 8 S 0.092 5.908 9 C 0.299 3.701 10 F -0.152 7.152 11 F -0.126 7.126 12 F -0.148 7.148 13 N 0.023 4.977 14 H 0.263 0.737 15 H 0.234 0.766 16 C -0.086 4.086 17 C -0.143 4.143 18 C -0.061 4.061 19 C -0.124 4.124 20 C 0.315 3.685 21 O -0.484 6.484 22 O -0.476 6.476 23 C -0.127 4.127 24 C -0.077 4.077 25 H 0.116 0.884 26 H 0.149 0.851 27 H 0.132 0.868 28 H 0.107 0.893 29 H 0.153 0.847 30 H 0.194 0.806 31 H 0.197 0.803 32 H 0.197 0.803 33 H 0.177 0.823 34 H 0.178 0.822 35 H 0.195 0.805 36 H 0.186 0.814 Dipole moment (debyes) X Y Z Total from point charges 4.055 -3.840 1.056 5.683 hybrid contribution -1.130 -3.591 0.774 3.844 sum 2.925 -7.431 1.831 8.193 Atomic orbital electron populations 1.90793 1.15979 1.88320 1.63078 1.17863 0.86495 0.84631 0.78516 1.90947 1.73147 1.30194 1.58846 1.25431 0.94047 0.92742 1.03047 0.84218 1.21616 0.98221 0.98161 0.96922 1.23929 1.01311 1.02500 0.99478 1.88726 1.48939 1.22982 1.30139 1.22761 0.81414 0.89481 0.76434 1.93321 1.66936 1.59075 1.95836 1.93302 1.70286 1.94776 1.54206 1.93344 1.77790 1.96042 1.47645 1.44175 1.18166 1.17177 1.18211 0.73736 0.76592 1.22763 0.96654 1.03485 0.85685 1.20111 0.96090 0.94650 1.03420 1.21454 0.90195 0.97964 0.96476 1.21780 1.04318 0.86866 0.99473 1.28972 0.73917 0.66136 0.99467 1.93444 1.34482 1.32921 1.87541 1.93453 1.35245 1.31520 1.87338 1.21647 0.88385 1.02848 0.99855 1.21214 0.99452 0.88959 0.98041 0.88376 0.85118 0.86807 0.89278 0.84707 0.80566 0.80256 0.80314 0.82294 0.82194 0.80514 0.81428 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -3.16 14.79 -20.23 -0.30 -3.46 16 2 C 0.50 1.40 7.02 36.01 0.25 1.65 16 3 O -0.62 -6.19 17.76 -20.22 -0.36 -6.54 16 4 C -0.05 0.33 2.37 -68.87 -0.16 0.17 16 5 H 0.14 -1.32 8.09 -51.93 -0.42 -1.74 16 6 C -0.11 0.79 4.84 -26.73 -0.13 0.66 16 7 C -0.12 1.11 5.67 37.16 0.21 1.32 16 8 S -0.13 0.56 21.77 -107.50 -2.34 -1.78 16 9 C 0.46 -1.29 3.51 101.05 0.35 -0.93 16 10 F -0.17 0.55 17.34 2.25 0.04 0.59 16 11 F -0.14 0.09 17.36 2.25 0.04 0.13 16 12 F -0.17 0.39 17.34 2.25 0.04 0.43 16 13 N -0.49 6.40 1.48 -109.22 -0.16 6.24 16 14 H 0.43 -5.77 8.24 -39.29 -0.32 -6.09 16 15 H 0.40 -7.02 6.78 -39.29 -0.27 -7.29 16 16 C 0.04 -0.43 5.11 -4.98 -0.03 -0.46 16 17 C -0.14 1.63 5.36 -104.52 -0.56 1.07 16 18 C -0.04 0.40 9.68 -39.63 -0.38 0.02 16 19 C -0.11 0.64 9.75 -39.25 -0.38 0.26 16 20 C 0.33 -1.10 9.80 -38.72 -0.38 -1.48 16 21 O -0.65 -3.24 17.25 -57.73 -1.00 -4.24 16 22 O -0.65 -3.32 17.25 -57.73 -1.00 -4.31 16 23 C -0.11 0.77 9.75 -39.25 -0.38 0.38 16 24 C -0.06 0.66 9.68 -39.63 -0.38 0.28 16 25 H 0.10 -0.73 8.14 -51.93 -0.42 -1.15 16 26 H 0.13 -0.50 7.98 -51.93 -0.41 -0.92 16 27 H 0.11 -1.12 8.14 -51.93 -0.42 -1.55 16 28 H 0.09 -1.13 6.63 -51.93 -0.34 -1.48 16 29 H 0.13 -1.96 8.05 -51.93 -0.42 -2.37 16 30 H 0.18 -1.41 5.59 -51.93 -0.29 -1.70 16 31 H 0.18 -1.83 8.06 -52.48 -0.42 -2.25 16 32 H 0.18 -0.91 7.77 -52.49 -0.41 -1.32 16 33 H 0.34 0.93 8.90 45.56 0.41 1.34 16 34 H 0.34 0.96 8.90 45.56 0.41 1.36 16 35 H 0.18 -1.11 7.77 -52.49 -0.41 -1.52 16 36 H 0.17 -2.49 8.06 -52.49 -0.42 -2.91 16 LS Contribution 341.98 15.07 5.15 5.15 Total: 0.00 -28.41 341.98 -6.03 -34.44 By element: Atomic # 1 Polarization: -25.41 SS G_CDS: -4.17 Total: -29.58 kcal Atomic # 6 Polarization: 4.92 SS G_CDS: -1.97 Total: 2.94 kcal Atomic # 7 Polarization: 6.40 SS G_CDS: -0.16 Total: 6.24 kcal Atomic # 8 Polarization: -15.90 SS G_CDS: -2.65 Total: -18.55 kcal Atomic # 9 Polarization: 1.02 SS G_CDS: 0.12 Total: 1.14 kcal Atomic # 16 Polarization: 0.56 SS G_CDS: -2.34 Total: -1.78 kcal Total LS contribution 5.15 Total: 5.15 kcal Total: -28.41 -6.03 -34.44 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. REAL300018431347.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 -13.293 kcal (2) G-P(sol) polarization free energy of solvation -28.411 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -41.704 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.026 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -34.437 kcal (6) G-S(sol) free energy of system = (1) + (5) -47.730 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.74 seconds