Wall clock time and date at job start Mon Jan 13 2020 22:31:01 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 1.52999 * 109.47513 * 89.99545 * 4 2 1 6 6 C 1.53001 * 109.47359 * 185.00051 * 5 4 2 7 7 C 1.53001 * 117.49943 * 116.37868 * 6 5 4 8 8 C 1.52992 * 59.99811 * 107.49130 * 7 6 5 9 9 N 1.46504 * 109.47255 * 210.00034 * 4 2 1 10 10 S 1.65599 * 120.00038 * 94.99849 * 9 4 2 11 11 O 1.42097 * 106.40436 * 178.54375 * 10 9 4 12 12 O 1.42101 * 106.40065 * 311.45735 * 10 9 4 13 13 C 1.76201 * 107.22033 * 65.00022 * 10 9 4 14 14 C 1.38212 * 119.99634 * 270.27298 * 13 10 9 15 15 C 1.38262 * 119.99740 * 180.02562 * 14 13 10 16 16 C 1.38214 * 120.00066 * 359.97438 * 15 14 13 17 17 C 1.38261 * 119.99817 * 359.97438 * 16 15 14 18 Xx 1.81000 * 119.99730 * 179.97438 * 17 16 15 19 18 F 9.64340 * 124.54343 * 162.89555 * 2 1 3 20 19 F 1.60998 * 90.00130 * 315.00453 * 18 17 16 21 20 F 1.61003 * 89.99618 * 135.00047 * 18 17 16 22 21 F 1.61001 * 89.99893 * 45.00340 * 18 17 16 23 22 F 1.61001 * 90.00107 * 225.00340 * 18 17 16 24 23 C 1.38217 * 119.99796 * 359.81735 * 17 16 15 25 24 H 1.09007 * 109.47214 * 329.99363 * 4 2 1 26 25 H 1.08992 * 109.47253 * 305.00480 * 5 4 2 27 26 H 1.09006 * 109.46706 * 65.00557 * 5 4 2 28 27 H 1.09003 * 115.54821 * 330.67627 * 6 5 4 29 28 H 1.08994 * 117.49943 * 214.98181 * 7 6 5 30 29 H 1.09004 * 117.49321 * 0.02562 * 7 6 5 31 30 H 1.09008 * 117.50175 * 252.51134 * 8 7 6 32 31 H 1.09004 * 117.50080 * 107.48930 * 8 7 6 33 32 H 0.96995 * 120.00119 * 274.99318 * 9 4 2 34 33 H 1.08004 * 120.00699 * 359.97438 * 14 13 10 35 34 H 1.07999 * 119.99774 * 179.97438 * 15 14 13 36 35 H 1.07994 * 120.00114 * 179.97438 * 16 15 14 37 36 H 1.07999 * 119.99454 * 179.97438 * 24 17 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 2.2278 -1.7535 -1.4342 6 6 2.8815 -3.1369 -1.4295 7 6 2.0999 -4.2897 -2.0629 8 6 3.3249 -3.7133 -2.7755 9 7 3.2529 -1.1265 0.6959 10 16 3.3855 -1.4971 2.3044 11 8 4.7384 -1.2516 2.6627 12 8 2.2847 -0.8738 2.9519 13 6 3.1365 -3.2344 2.4617 14 6 1.8631 -3.7351 2.6562 15 6 1.6678 -5.0983 2.7801 16 6 2.7459 -5.9602 2.7089 17 6 4.0197 -5.4592 2.5132 18 9 6.6873 -7.5919 2.3362 19 9 4.8736 -7.3909 3.6997 20 9 5.9895 -5.7849 1.1415 21 9 4.5929 -7.5571 1.4463 22 9 6.2703 -5.6187 3.3950 23 6 4.2143 -4.0968 2.3851 24 1 1.3838 -2.0623 0.5237 25 1 1.2815 -1.8006 -1.9730 26 1 2.8903 -1.0404 -1.9249 27 1 3.4955 -3.3637 -0.5579 28 1 2.1997 -5.2751 -1.6080 29 1 1.1202 -4.0624 -2.4833 30 1 3.1511 -3.1069 -3.6645 31 1 4.2307 -4.3196 -2.7895 32 1 4.0228 -0.7912 0.2105 33 1 1.0206 -3.0617 2.7123 34 1 0.6728 -5.4895 2.9325 35 1 2.5935 -7.0248 2.8061 36 1 5.2093 -3.7056 2.2326 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. 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 REAL300007752455.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 22:31:01 Heat of formation + Delta-G solvation = 229.700162 kcal Electronic energy + Delta-G solvation = -34643.391830 eV Core-core repulsion = 28844.917435 eV Total energy + Delta-G solvation = -5798.474396 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 7.30 seconds Orbital eigenvalues (eV) -43.47304 -43.42548 -42.81430 -42.53285 -42.50920 -40.37281 -38.33140 -37.22652 -36.80116 -35.82412 -34.28715 -32.53975 -32.31285 -31.84791 -29.25671 -24.32469 -24.01593 -23.37706 -22.28887 -20.26626 -19.62397 -18.62181 -18.06231 -17.53934 -16.69279 -16.66507 -15.86137 -15.30485 -15.17669 -14.73022 -14.53129 -14.41422 -14.26908 -14.13914 -13.87041 -13.71420 -13.38548 -13.33563 -13.25369 -13.16809 -13.06261 -12.95063 -12.71074 -12.58732 -12.48743 -12.38722 -12.28944 -12.11018 -12.04615 -11.95535 -11.65097 -11.48497 -11.39449 -11.34235 -11.18841 -11.06263 -10.98136 -10.56165 -10.24155 -10.14079 -9.98776 -9.89234 -9.71487 -7.78265 -7.64097 -7.06124 -4.09656 -3.77460 -2.46589 -0.42718 -0.07022 0.28624 2.19636 3.04495 3.31813 3.50856 3.69859 3.89375 3.93680 3.99464 4.06971 4.61597 4.66007 4.67019 4.87257 4.99121 5.05683 5.07230 5.13002 5.22508 5.40573 5.44499 5.68870 5.75747 5.84069 5.94565 6.02740 6.18495 6.24096 6.47642 6.55327 6.60233 7.35613 10.40336 10.76178 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.012362 B = 0.004478 C = 0.003956 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2264.452159 B = 6251.778974 C = 7076.300061 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.690 6.690 2 C 0.491 3.509 3 O -0.678 6.678 4 C 0.086 3.914 5 C -0.080 4.080 6 C -0.151 4.151 7 C -0.183 4.183 8 C -0.181 4.181 9 N -1.072 6.072 10 S 2.687 3.313 11 O -0.950 6.950 12 O -0.918 6.918 13 C -0.630 4.630 14 C -0.003 4.003 15 C -0.082 4.082 16 C -0.064 4.064 17 C 0.341 3.659 18 F -0.009 7.009 19 F -0.236 7.236 20 F -0.225 7.225 21 F -0.183 7.183 22 F -0.115 7.115 23 C -0.014 4.014 24 H 0.076 0.924 25 H 0.080 0.920 26 H 0.076 0.924 27 H 0.097 0.903 28 H 0.087 0.913 29 H 0.096 0.904 30 H 0.094 0.906 31 H 0.090 0.910 32 H 0.422 0.578 33 H 0.184 0.816 34 H 0.185 0.815 35 H 0.184 0.816 36 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.338 -14.650 2.932 15.123 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 -0.605 6.605 2 C 0.323 3.677 3 O -0.592 6.592 4 C -0.023 4.023 5 C -0.119 4.119 6 C -0.169 4.169 7 C -0.220 4.220 8 C -0.218 4.218 9 N -0.837 5.837 10 S 2.767 3.233 11 O -0.940 6.940 12 O -0.908 6.908 13 C -0.709 4.709 14 C -0.021 4.021 15 C -0.100 4.100 16 C -0.081 4.081 17 C 0.333 3.667 18 F -0.009 7.009 19 F -0.233 7.233 20 F -0.222 7.222 21 F -0.181 7.181 22 F -0.114 7.114 23 C -0.032 4.032 24 H 0.094 0.906 25 H 0.098 0.902 26 H 0.094 0.906 27 H 0.115 0.885 28 H 0.106 0.894 29 H 0.115 0.885 30 H 0.113 0.887 31 H 0.108 0.892 32 H 0.258 0.742 33 H 0.202 0.798 34 H 0.202 0.798 35 H 0.201 0.799 36 H 0.206 0.794 Dipole moment (debyes) X Y Z Total from point charges 2.101 -13.839 3.711 14.481 hybrid contribution 1.523 -2.014 -0.552 2.585 sum 3.624 -15.853 3.159 16.566 Atomic orbital electron populations 1.90679 1.17482 1.89789 1.62567 1.18291 0.86177 0.86173 0.77017 1.90649 1.73868 1.33520 1.61190 1.22568 0.82842 1.03890 0.92961 1.21245 1.01041 0.93398 0.96221 1.22428 1.03033 0.94866 0.96604 1.23036 0.96552 0.97666 1.04776 1.22934 0.98480 1.04103 0.96320 1.55045 1.20038 1.79052 1.29544 1.02786 0.74161 0.72638 0.73762 1.93607 1.34967 1.83222 1.82190 1.93700 1.54194 1.69598 1.73298 1.32494 0.96689 1.27443 1.14265 1.21793 0.96675 0.96910 0.86751 1.21695 0.97410 0.91180 0.99722 1.22100 0.85386 1.05490 0.95174 1.26805 0.59680 0.70925 1.09317 1.99967 1.15771 1.95470 1.89651 1.99925 1.75186 1.51447 1.96725 1.99925 1.96454 1.99313 1.26550 1.99916 1.33260 1.94439 1.90532 1.99956 1.88870 1.76944 1.45643 1.21429 1.02590 0.86488 0.92718 0.90611 0.90156 0.90560 0.88499 0.89417 0.88544 0.88725 0.89164 0.74203 0.79834 0.79826 0.79868 0.79352 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 161. 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 -0.69 -22.31 18.00 -20.23 -0.36 -22.68 16 2 C 0.49 14.15 7.23 36.00 0.26 14.41 16 3 O -0.68 -21.82 17.58 -20.23 -0.36 -22.17 16 4 C 0.09 1.72 2.62 -69.08 -0.18 1.54 16 5 C -0.08 -1.35 5.08 -26.73 -0.14 -1.48 16 6 C -0.15 -2.01 5.61 -90.62 -0.51 -2.52 16 7 C -0.18 -2.16 10.18 -26.73 -0.27 -2.44 16 8 C -0.18 -2.17 10.25 -26.74 -0.27 -2.45 16 9 N -1.07 -18.49 4.57 -5.88 -0.03 -18.51 16 10 S 2.69 42.55 5.65 -107.50 -0.61 41.94 16 11 O -0.95 -16.04 17.28 -57.18 -0.99 -17.03 16 12 O -0.92 -17.97 17.05 -57.18 -0.97 -18.95 16 13 C -0.63 -7.17 5.82 -39.59 -0.23 -7.40 16 14 C 0.00 -0.03 8.88 -39.58 -0.35 -0.38 16 15 C -0.08 -0.47 10.05 -39.58 -0.40 -0.87 16 16 C -0.06 -0.49 8.62 -39.58 -0.34 -0.83 16 17 C 0.34 3.89 4.82 -39.58 -0.19 3.70 16 18 F -0.01 -0.15 16.66 2.25 0.04 -0.11 16 19 F -0.24 -3.69 15.32 2.25 0.03 -3.66 16 20 F -0.23 -3.78 15.30 2.25 0.03 -3.74 16 21 F -0.18 -2.86 15.31 2.25 0.03 -2.83 16 22 F -0.11 -1.84 15.32 2.25 0.03 -1.81 16 23 C -0.01 -0.16 8.10 -39.59 -0.32 -0.48 16 24 H 0.08 1.31 7.21 -51.92 -0.37 0.94 16 25 H 0.08 1.40 7.87 -51.93 -0.41 0.99 16 26 H 0.08 1.30 8.14 -51.93 -0.42 0.88 16 27 H 0.10 1.21 7.69 -51.93 -0.40 0.81 16 28 H 0.09 0.94 8.14 -51.93 -0.42 0.52 16 29 H 0.10 1.12 8.03 -51.93 -0.42 0.70 16 30 H 0.09 1.09 8.14 -51.92 -0.42 0.67 16 31 H 0.09 1.02 8.14 -51.93 -0.42 0.60 16 32 H 0.42 6.58 8.84 -34.47 -0.30 6.27 16 33 H 0.18 1.52 7.62 -52.48 -0.40 1.12 16 34 H 0.18 0.30 8.06 -52.49 -0.42 -0.12 16 35 H 0.18 1.11 7.40 -52.49 -0.39 0.72 16 36 H 0.19 2.14 6.96 -52.49 -0.37 1.77 16 LS Contribution 347.53 15.07 5.24 5.24 Total: -1.00 -41.62 347.53 -6.02 -47.64 By element: Atomic # 1 Polarization: 21.04 SS G_CDS: -5.17 Total: 15.87 kcal Atomic # 6 Polarization: 3.74 SS G_CDS: -2.94 Total: 0.80 kcal Atomic # 7 Polarization: -18.49 SS G_CDS: -0.03 Total: -18.51 kcal Atomic # 8 Polarization: -78.14 SS G_CDS: -2.68 Total: -80.83 kcal Atomic # 9 Polarization: -12.33 SS G_CDS: 0.18 Total: -12.16 kcal Atomic # 16 Polarization: 42.55 SS G_CDS: -0.61 Total: 41.94 kcal Total LS contribution 5.24 Total: 5.24 kcal Total: -41.62 -6.02 -47.64 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. REAL300007752455.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 277.341 kcal (2) G-P(sol) polarization free energy of solvation -41.622 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 235.719 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.019 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.641 kcal (6) G-S(sol) free energy of system = (1) + (5) 229.700 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.30 seconds