Wall clock time and date at job start Mon Jan 13 2020 11:26:20 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 N 1.45169 * 1 3 3 C 1.39556 * 121.25252 * 2 1 4 4 O 1.25543 * 119.42907 * 357.66826 * 3 2 1 5 5 C 1.42597 * 126.99933 * 176.70021 * 3 2 1 6 6 C 1.41417 * 121.98479 * 312.43919 * 5 3 2 7 7 C 1.40704 * 120.72105 * 181.00547 * 6 5 3 8 8 C 1.41563 * 121.20028 * 1.44799 * 7 6 5 9 9 C 1.41352 * 117.92894 * 358.76471 * 8 7 6 10 10 C 1.40601 * 120.99150 * 0.39830 * 9 8 7 11 11 S 1.85954 * 120.97781 * 178.44660 * 8 7 6 12 12 F 8.83020 * 165.17939 * 10.72179 * 2 1 3 13 13 F 1.73386 * 92.54119 * 224.85810 * 11 8 7 14 14 F 1.73275 * 92.18938 * 45.18036 * 11 8 7 15 15 F 1.73344 * 91.70392 * 314.26375 * 11 8 7 16 16 F 1.73330 * 92.51708 * 134.40619 * 11 8 7 17 17 C 1.37787 * 116.00480 * 181.24434 * 2 1 3 18 18 N 1.34200 * 126.22666 * 324.20401 * 17 2 1 19 19 N 1.29159 * 106.97183 * 179.97438 * 18 17 2 20 20 N 1.29301 * 109.60427 * 359.48452 * 19 18 17 21 21 N 1.29084 * 109.41228 * 359.97438 * 20 19 18 22 22 H 1.09333 * 110.52999 * 131.86904 * 1 2 3 23 23 H 1.09138 * 114.04157 * 12.49764 * 1 2 3 24 24 H 1.09102 * 109.72688 * 251.90020 * 1 2 3 25 25 H 1.02346 * 120.72029 * 0.61731 * 6 5 3 26 26 H 1.02235 * 118.34670 * 181.24940 * 7 6 5 27 27 H 1.02274 * 120.38791 * 180.65170 * 9 8 7 28 28 H 1.02494 * 118.54409 * 180.29392 * 10 9 8 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 7 1.4517 0.0000 0.0000 3 6 2.1757 1.1931 0.0000 4 8 1.5618 2.2872 -0.0445 5 6 3.5929 1.3368 0.0656 6 6 4.3742 0.6338 1.0118 7 6 5.7689 0.8117 1.0667 8 6 6.4271 1.7182 0.2012 9 6 5.6430 2.4221 -0.7409 10 6 4.2514 2.2335 -0.8098 11 16 8.2651 1.9801 0.3080 12 9 9.9881 2.2193 0.4202 13 9 8.1034 3.7032 0.2031 14 9 8.5687 0.2773 0.4113 15 9 8.1998 2.0996 2.0361 16 9 8.4558 1.8830 -1.4121 17 6 2.0558 -1.2381 -0.0269 18 7 1.6144 -2.3494 0.5823 19 7 2.4592 -3.2883 0.3123 20 7 3.3992 -2.8220 -0.4432 21 7 3.1808 -1.5715 -0.6774 22 1 -0.3834 -0.6834 -0.7625 23 1 -0.4446 0.9731 -0.2157 24 1 -0.3683 -0.3191 0.9762 25 1 3.9367 -0.0109 1.6754 26 1 6.3006 0.2707 1.7521 27 1 6.0811 3.0788 -1.3911 28 1 3.7199 2.7600 -1.5103 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300019630629.0 28 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 11:26:20 Heat of formation + Delta-G solvation = -105.744982 kcal Electronic energy + Delta-G solvation = -28513.742532 eV Core-core repulsion = 23294.150414 eV Total energy + Delta-G solvation = -5219.592119 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 328.034 amu Computer time = 0.55 seconds Orbital eigenvalues (eV) -48.41942 -48.37135 -46.94255 -45.33256 -44.52355 -41.16300 -39.60118 -37.63733 -35.08865 -31.67580 -31.26289 -30.92269 -28.87972 -26.85348 -24.33856 -23.22469 -22.24992 -21.64782 -20.78496 -19.49651 -19.03789 -18.96361 -18.91965 -17.51102 -16.20483 -15.44787 -15.40190 -15.02196 -14.89237 -14.86877 -14.83659 -14.64520 -14.49907 -14.39953 -14.33588 -14.17667 -14.16349 -14.14198 -13.95294 -13.76874 -13.68234 -13.48834 -13.48450 -12.97722 -12.48874 -12.38810 -11.85063 -11.59056 -11.51079 -10.74652 -10.14073 -9.48502 -9.41110 -9.31252 -9.08872 -8.76138 -8.71772 -7.31130 -2.91058 0.12810 1.05122 1.70458 1.74105 1.89566 2.27989 2.86806 3.37217 3.94847 4.14887 4.50579 4.52260 4.71839 4.96381 5.08064 5.46167 5.54991 5.68465 5.79177 5.83405 5.92636 6.05147 6.19957 6.22458 6.54416 6.66859 7.18634 7.52924 7.81455 7.98836 8.31522 10.91718 Molecular weight = 328.03amu Principal moments of inertia in cm(-1) A = 0.020330 B = 0.004591 C = 0.004071 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1376.932777 B = 6097.692101 C = 6876.827558 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.093 3.907 2 N -0.481 5.481 3 C 0.560 3.440 4 O -0.548 6.548 5 C -0.024 4.024 6 C -0.057 4.057 7 C -0.010 4.010 8 C -0.567 4.567 9 C -0.019 4.019 10 C -0.066 4.066 11 S 2.512 3.488 12 F -0.473 7.473 13 F -0.460 7.460 14 F -0.454 7.454 15 F -0.459 7.459 16 F -0.458 7.458 17 C 0.245 3.755 18 N -0.369 5.369 19 N -0.179 5.179 20 N -0.175 5.175 21 N -0.371 5.371 22 H 0.063 0.937 23 H 0.082 0.918 24 H 0.064 0.936 25 H 0.131 0.869 26 H 0.138 0.862 27 H 0.140 0.860 28 H 0.140 0.860 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.780 11.344 0.779 13.778 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 -0.050 4.050 2 N -0.210 5.210 3 C 0.352 3.648 4 O -0.428 6.428 5 C -0.027 4.027 6 C -0.078 4.078 7 C -0.030 4.030 8 C -0.659 4.659 9 C -0.039 4.039 10 C -0.087 4.087 11 S 2.609 3.391 12 F -0.472 7.472 13 F -0.459 7.459 14 F -0.453 7.453 15 F -0.458 7.458 16 F -0.457 7.457 17 C -0.122 4.122 18 N -0.238 5.238 19 N -0.171 5.171 20 N -0.167 5.167 21 N -0.241 5.241 22 H 0.082 0.918 23 H 0.101 0.899 24 H 0.083 0.917 25 H 0.149 0.851 26 H 0.156 0.844 27 H 0.158 0.842 28 H 0.158 0.842 Dipole moment (debyes) X Y Z Total from point charges 8.745 11.052 0.789 14.116 hybrid contribution -0.914 0.473 -0.061 1.031 sum 7.831 11.526 0.728 13.953 Atomic orbital electron populations 1.21168 0.77753 1.03409 1.02710 1.43374 1.06275 1.01091 1.70246 1.18977 0.87310 0.82880 0.75652 1.91810 1.73107 1.27289 1.50578 1.19474 0.92119 0.95005 0.96088 1.21364 0.92206 0.96145 0.98082 1.21106 0.94281 0.92726 0.94926 1.32362 1.12435 1.11729 1.09392 1.21032 0.93108 0.95626 0.94149 1.21273 0.92900 0.96381 0.98104 1.15007 0.77807 0.73214 0.73121 1.96124 1.57191 1.96669 1.97240 1.95930 1.97163 1.55667 1.97116 1.95927 1.96657 1.55646 1.97078 1.95926 1.97552 1.97014 1.55335 1.95924 1.97328 1.97035 1.55390 1.23154 0.96886 0.87681 1.04527 1.75700 1.26406 0.97436 1.24295 1.78199 1.00456 1.23074 1.15407 1.78211 1.21293 1.01587 1.15589 1.75663 1.16211 1.08892 1.23295 0.91821 0.89941 0.91723 0.85058 0.84374 0.84171 0.84248 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 0.09 1.65 9.99 59.13 0.59 2.25 15 2 N -0.48 -10.25 3.14 -125.57 -0.39 -10.65 15 3 C 0.56 11.17 7.31 -12.35 -0.09 11.08 15 4 O -0.55 -11.16 16.48 1.22 0.02 -11.14 15 5 C -0.02 -0.43 4.89 -105.74 -0.52 -0.95 15 6 C -0.06 -1.00 8.66 -37.44 -0.32 -1.32 15 7 C -0.01 -0.15 9.24 -37.38 -0.35 -0.49 15 8 C -0.57 -7.64 5.35 -37.13 -0.20 -7.84 15 9 C -0.02 -0.24 9.30 -37.51 -0.35 -0.59 15 10 C -0.07 -0.98 9.65 -37.43 -0.36 -1.34 15 11 S 2.51 30.80 0.82 -107.50 -0.09 30.71 15 12 F -0.47 -6.28 17.24 2.25 0.04 -6.24 15 13 F -0.46 -5.36 16.86 2.25 0.04 -5.32 15 14 F -0.45 -6.16 16.81 2.25 0.04 -6.12 15 15 F -0.46 -5.65 16.83 2.25 0.04 -5.61 15 16 F -0.46 -5.75 16.89 2.25 0.04 -5.71 15 17 C 0.24 6.09 7.21 -319.29 -2.30 3.79 15 18 N -0.37 -9.88 12.30 30.25 0.37 -9.51 15 19 N -0.18 -5.06 13.45 60.35 0.81 -4.25 15 20 N -0.17 -4.91 13.46 60.35 0.81 -4.09 15 21 N -0.37 -9.79 11.15 30.25 0.34 -9.45 15 22 H 0.06 1.11 8.15 -51.74 -0.42 0.69 15 23 H 0.08 1.29 7.44 -51.85 -0.39 0.90 15 24 H 0.06 1.09 8.15 -51.87 -0.42 0.67 15 25 H 0.13 2.39 7.38 -55.43 -0.41 1.98 15 26 H 0.14 1.73 7.50 -55.49 -0.42 1.32 15 27 H 0.14 1.34 7.54 -55.47 -0.42 0.92 15 28 H 0.14 1.83 7.57 -55.36 -0.42 1.41 15 LS Contribution 280.76 15.07 4.23 4.23 Total: -1.00 -30.19 280.76 -0.50 -30.69 By element: Atomic # 1 Polarization: 10.78 SS G_CDS: -2.89 Total: 7.88 kcal Atomic # 6 Polarization: 8.47 SS G_CDS: -3.90 Total: 4.58 kcal Atomic # 7 Polarization: -39.88 SS G_CDS: 1.94 Total: -37.94 kcal Atomic # 8 Polarization: -11.16 SS G_CDS: 0.02 Total: -11.14 kcal Atomic # 9 Polarization: -29.19 SS G_CDS: 0.19 Total: -29.00 kcal Atomic # 16 Polarization: 30.80 SS G_CDS: -0.09 Total: 30.71 kcal Total LS contribution 4.23 Total: 4.23 kcal Total: -30.19 -0.50 -30.69 kcal The number of atoms in the molecule is 28 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300019630629.0 28 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 -75.058 kcal (2) G-P(sol) polarization free energy of solvation -30.190 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -105.248 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.497 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -30.687 kcal (6) G-S(sol) free energy of system = (1) + (5) -105.745 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.55 seconds