Wall clock time and date at job start Wed Jan 15 2020 11:06:06 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 1.53008 * 1 3 3 C 1.52997 * 109.47010 * 2 1 4 4 N 1.46507 * 109.46743 * 175.00102 * 3 2 1 5 5 C 1.34773 * 119.99847 * 180.27668 * 4 3 2 6 6 O 1.21522 * 119.99833 * 359.72259 * 5 4 3 7 7 C 1.48094 * 119.99933 * 179.72625 * 5 4 3 8 8 C 1.39541 * 119.96511 * 359.71788 * 7 5 4 9 9 C 1.37946 * 119.91012 * 179.78485 * 8 7 5 10 10 C 1.39093 * 119.90782 * 0.47523 * 9 8 7 11 11 C 1.39437 * 120.34488 * 359.78231 * 10 9 8 12 12 C 1.37900 * 119.80116 * 359.97438 * 11 10 9 13 13 C 1.50550 * 107.92458 * 179.97438 * 11 10 9 14 14 O 1.42650 * 109.35119 * 359.97438 * 13 11 10 15 Xx 1.42088 * 108.78523 * 0.02562 * 14 13 11 16 15 O 1.42000 * 126.47403 * 179.97438 * 15 14 13 17 16 N 1.46505 * 109.47011 * 120.00004 * 2 1 3 18 17 C 1.46496 * 120.00081 * 300.00087 * 17 2 1 19 18 C 1.34773 * 119.99696 * 119.99969 * 17 2 1 20 19 O 1.21594 * 120.00545 * 5.41229 * 19 17 2 21 20 C 1.47512 * 119.99946 * 185.41809 * 19 17 2 22 21 N 1.31175 * 122.58075 * 5.63278 * 21 19 17 23 22 S 1.56188 * 108.93938 * 179.89024 * 22 21 19 24 23 N 1.69350 * 97.39868 * 0.32670 * 23 22 21 25 24 C 1.30924 * 106.29355 * 359.81219 * 24 23 22 26 25 O 1.35797 * 123.73484 * 179.97438 * 25 24 23 27 26 H 1.08990 * 109.47217 * 180.02562 * 1 2 3 28 27 H 1.09007 * 109.46726 * 300.00152 * 1 2 3 29 28 H 1.08999 * 109.47032 * 59.99459 * 1 2 3 30 29 H 1.08997 * 109.46805 * 239.99648 * 2 1 3 31 30 H 1.09000 * 109.47239 * 55.00676 * 3 2 1 32 31 H 1.08995 * 109.47488 * 295.00083 * 3 2 1 33 32 H 0.96995 * 120.00149 * 359.97438 * 4 3 2 34 33 H 1.07992 * 120.04697 * 0.02562 * 8 7 5 35 34 H 1.08007 * 120.05033 * 180.23585 * 9 8 7 36 35 H 1.08000 * 120.01650 * 179.97438 * 12 11 10 37 36 H 1.08997 * 109.50346 * 119.98637 * 13 11 10 38 37 H 1.09002 * 109.50033 * 240.01365 * 13 11 10 39 38 H 0.96707 * 113.99862 * 0.02562 * 16 15 14 40 39 H 1.08994 * 109.47467 * 95.31597 * 18 17 2 41 40 H 1.09000 * 109.47238 * 215.31853 * 18 17 2 42 41 H 1.08997 * 109.46941 * 335.31368 * 18 17 2 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 1.5301 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 7 3.5002 1.4442 0.1204 5 6 4.1727 2.6118 0.1474 6 8 3.5684 3.6630 0.0669 7 6 5.6481 2.6137 0.2752 8 6 6.3407 1.4063 0.3734 9 6 7.7154 1.4092 0.4879 10 6 8.4065 2.6160 0.5151 11 6 7.7174 3.8246 0.4226 12 6 6.3436 3.8229 0.3031 13 6 8.7275 4.9395 0.4806 14 8 10.0357 4.3858 0.6100 15 8 11.0051 2.0463 0.7570 16 7 2.0184 -0.6906 1.1962 17 6 1.6645 -0.1902 2.5268 18 6 2.7932 -1.7864 1.0725 19 8 3.1683 -2.1449 -0.0272 20 6 3.1861 -2.5511 2.2712 21 7 2.7245 -2.2753 3.4677 22 16 3.3432 -3.2778 4.4932 23 7 4.2900 -4.1549 3.3968 24 6 4.0815 -3.6189 2.2206 25 8 4.6721 -4.0544 1.0780 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3633 0.5139 0.8900 28 1 -0.3633 0.5139 -0.8899 29 1 1.8933 -0.5139 -0.8899 30 1 1.6055 1.9815 0.8419 31 1 1.7517 1.9298 -0.9313 32 1 3.9824 0.6051 0.1850 33 1 5.8017 0.4707 0.3559 34 1 8.2541 0.4758 0.5603 35 1 5.8063 4.7570 0.2316 36 1 8.6706 5.5299 -0.4338 37 1 8.5163 5.5776 1.3387 38 1 11.8759 2.4620 0.8221 39 1 0.7912 -0.7274 2.8966 40 1 2.5015 -0.3449 3.2077 41 1 1.4375 0.8742 2.4660 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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) 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 REAL300030936146.mol2 42 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 11:06:06 Heat of formation + Delta-G solvation = 82.230685 kcal Electronic energy + Delta-G solvation = -32461.985782 eV Core-core repulsion = 27706.414001 eV Total energy + Delta-G solvation = -4755.571781 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 364.107 amu Computer time = 7.27 seconds Orbital eigenvalues (eV) -40.90037 -40.17092 -39.05543 -38.11934 -36.42278 -35.16141 -34.44759 -33.08295 -31.97064 -31.83311 -31.72094 -30.92655 -30.23084 -26.86560 -26.85428 -25.76952 -25.61593 -23.57094 -22.37919 -22.01767 -20.40973 -19.83992 -18.79766 -18.15996 -18.14934 -16.83140 -16.62196 -16.10774 -15.80331 -15.55294 -15.32315 -15.30766 -15.11471 -14.87396 -14.49683 -14.21085 -14.12246 -13.88457 -13.80363 -13.39417 -13.33185 -13.12439 -13.08038 -12.79072 -12.69976 -12.46737 -12.30227 -12.01975 -11.74813 -11.55628 -11.14118 -10.73438 -10.51216 -10.46353 -10.38868 -10.00867 -9.85973 -9.52535 -9.39875 -9.30978 -9.13397 -8.83954 -8.81223 -8.57159 -7.92964 -6.52811 -5.78258 -2.00113 -0.02837 0.43190 1.19264 2.21492 2.32263 2.67305 2.92817 3.10125 3.15575 3.20084 3.85247 3.91081 4.10271 4.21019 4.27261 4.34320 4.43545 4.79600 4.85152 5.03761 5.12200 5.18224 5.19680 5.29650 5.31159 5.39169 5.42700 5.45161 5.49432 5.53579 5.61871 5.63802 5.75878 5.76606 5.87723 5.92922 6.08901 6.12062 6.30843 6.48323 6.70432 7.10953 7.44463 7.44573 7.78386 8.06775 8.52455 8.93307 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.009006 B = 0.003324 C = 0.002680 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3108.426173 B = 8420.417950 C =10443.420774 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.155 4.155 2 C 0.123 3.877 3 C 0.111 3.889 4 N -0.714 5.714 5 C 0.564 3.436 6 O -0.531 6.531 7 C -0.120 4.120 8 C -0.048 4.048 9 C -0.124 4.124 10 C 0.278 3.722 11 C -0.089 4.089 12 C -0.043 4.043 13 C 0.096 3.904 14 O -0.473 6.473 15 O -0.594 6.594 16 N -0.611 5.611 17 C 0.092 3.908 18 C 0.600 3.400 19 O -0.502 6.502 20 C -0.042 4.042 21 N -0.492 5.492 22 S 0.432 5.568 23 N -0.583 5.583 24 C 0.378 3.622 25 O -0.618 6.618 26 H 0.067 0.933 27 H 0.062 0.938 28 H 0.070 0.930 29 H 0.110 0.890 30 H 0.077 0.923 31 H 0.084 0.916 32 H 0.406 0.594 33 H 0.163 0.837 34 H 0.174 0.826 35 H 0.172 0.828 36 H 0.067 0.933 37 H 0.067 0.933 38 H 0.345 0.655 39 H 0.056 0.944 40 H 0.089 0.911 41 H 0.058 0.942 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.758 12.524 0.192 15.283 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 -0.214 4.214 2 C 0.019 3.981 3 C -0.013 4.013 4 N -0.366 5.366 5 C 0.350 3.650 6 O -0.408 6.408 7 C -0.124 4.124 8 C -0.067 4.067 9 C -0.142 4.142 10 C 0.261 3.739 11 C -0.090 4.090 12 C -0.062 4.062 13 C 0.015 3.985 14 O -0.412 6.412 15 O -0.424 6.424 16 N -0.348 5.348 17 C -0.052 4.052 18 C 0.384 3.616 19 O -0.374 6.374 20 C -0.231 4.231 21 N -0.339 5.339 22 S 0.469 5.531 23 N -0.460 5.460 24 C 0.160 3.840 25 O -0.527 6.527 26 H 0.086 0.914 27 H 0.081 0.919 28 H 0.089 0.911 29 H 0.128 0.872 30 H 0.095 0.905 31 H 0.102 0.898 32 H 0.243 0.757 33 H 0.181 0.819 34 H 0.191 0.809 35 H 0.189 0.811 36 H 0.084 0.916 37 H 0.084 0.916 38 H 0.181 0.819 39 H 0.075 0.925 40 H 0.107 0.893 41 H 0.077 0.923 Dipole moment (debyes) X Y Z Total from point charges -9.259 12.384 0.890 15.488 hybrid contribution 1.224 -0.014 -1.222 1.730 sum -8.035 12.369 -0.333 14.754 Atomic orbital electron populations 1.22040 0.93465 1.03249 1.02646 1.21326 0.95118 0.91295 0.90381 1.21855 0.79176 0.97142 1.03138 1.45873 1.08390 1.08684 1.73625 1.17903 0.86051 0.84073 0.77004 1.90790 1.69254 1.31009 1.49775 1.20186 0.94583 0.93442 1.04140 1.21384 0.89584 0.99027 0.96705 1.21605 0.91854 0.99410 1.01296 1.31003 0.48991 0.92657 1.01236 1.23410 0.93428 0.91799 1.00391 1.21065 0.90039 0.99562 0.95503 1.20512 0.86155 0.91353 1.00526 1.94976 1.17712 1.32083 1.96388 1.93529 1.24205 1.25264 1.99389 1.47823 1.51610 1.28355 1.06989 1.21915 1.02553 0.97549 0.83172 1.17184 0.77848 0.79318 0.87252 1.90835 1.53331 1.67443 1.25782 1.22925 1.05612 1.03561 0.90978 1.72671 1.26581 1.27507 1.07093 1.81736 1.31632 1.16526 1.23217 1.77559 1.32068 1.31418 1.04961 1.20879 0.86800 0.85845 0.90431 1.93964 1.59978 1.72571 1.26153 0.91417 0.91869 0.91085 0.87162 0.90516 0.89805 0.75677 0.81927 0.80882 0.81123 0.91591 0.91581 0.81918 0.92537 0.89283 0.92348 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 83. 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 -0.16 -1.35 9.19 37.16 0.34 -1.01 16 2 C 0.12 1.37 2.79 -67.92 -0.19 1.18 16 3 C 0.11 1.10 4.94 -4.04 -0.02 1.08 16 4 N -0.71 -7.98 5.34 -61.17 -0.33 -8.31 16 5 C 0.56 6.63 7.78 -12.22 -0.10 6.54 16 6 O -0.53 -7.36 16.33 5.35 0.09 -7.27 16 7 C -0.12 -1.28 5.88 -104.89 -0.62 -1.90 16 8 C -0.05 -0.51 9.53 -39.20 -0.37 -0.88 16 9 C -0.12 -1.41 10.08 -39.37 -0.40 -1.81 16 10 C 0.28 3.74 10.27 -38.82 -0.40 3.34 16 11 C -0.09 -1.03 6.30 -104.37 -0.66 -1.69 16 12 C -0.04 -0.43 9.58 -39.23 -0.38 -0.80 16 13 C 0.10 1.24 7.74 35.93 0.28 1.51 16 14 O -0.47 -8.61 15.05 -56.57 -0.85 -9.46 16 15 O -0.59 -11.38 18.54 -56.57 -1.05 -12.43 16 16 N -0.61 -8.61 2.24 -175.17 -0.39 -9.00 16 17 C 0.09 1.12 8.22 59.84 0.49 1.61 16 18 C 0.60 11.78 7.35 -12.48 -0.09 11.68 16 19 O -0.50 -11.44 15.08 -12.84 -0.19 -11.64 16 20 C -0.04 -0.92 6.45 -83.92 -0.54 -1.46 16 21 N -0.49 -9.18 7.63 24.03 0.18 -9.00 16 22 S 0.43 8.00 24.20 -107.50 -2.60 5.40 16 23 N -0.58 -14.55 12.18 28.50 0.35 -14.20 16 24 C 0.38 10.17 8.18 -17.49 -0.14 10.03 16 25 O -0.62 -19.71 17.66 -37.23 -0.66 -20.36 16 26 H 0.07 0.68 8.14 -51.93 -0.42 0.25 16 27 H 0.06 0.49 7.67 -51.93 -0.40 0.09 16 28 H 0.07 0.48 8.14 -51.93 -0.42 0.06 16 29 H 0.11 1.41 6.91 -51.93 -0.36 1.05 16 30 H 0.08 0.73 6.86 -51.93 -0.36 0.38 16 31 H 0.08 0.76 8.14 -51.93 -0.42 0.33 16 32 H 0.41 4.87 5.89 -40.82 -0.24 4.63 16 33 H 0.16 1.64 6.39 -52.49 -0.34 1.31 16 34 H 0.17 1.86 8.06 -52.48 -0.42 1.43 16 35 H 0.17 1.45 7.64 -52.49 -0.40 1.05 16 36 H 0.07 0.73 8.14 -51.93 -0.42 0.31 16 37 H 0.07 0.74 8.14 -51.93 -0.42 0.31 16 38 H 0.35 5.50 9.30 45.56 0.42 5.93 16 39 H 0.06 0.69 8.08 -51.93 -0.42 0.27 16 40 H 0.09 1.24 5.83 -51.93 -0.30 0.94 16 41 H 0.06 0.56 6.54 -51.93 -0.34 0.23 16 LS Contribution 368.41 15.07 5.55 5.55 Total: -1.00 -36.78 368.41 -7.96 -44.73 By element: Atomic # 1 Polarization: 23.83 SS G_CDS: -5.26 Total: 18.57 kcal Atomic # 6 Polarization: 30.21 SS G_CDS: -2.79 Total: 27.42 kcal Atomic # 7 Polarization: -40.33 SS G_CDS: -0.19 Total: -40.51 kcal Atomic # 8 Polarization: -58.50 SS G_CDS: -2.66 Total: -61.16 kcal Atomic # 16 Polarization: 8.00 SS G_CDS: -2.60 Total: 5.40 kcal Total LS contribution 5.55 Total: 5.55 kcal Total: -36.78 -7.96 -44.73 kcal The number of atoms in the molecule is 41 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. REAL300030936146.mol2 42 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 126.965 kcal (2) G-P(sol) polarization free energy of solvation -36.779 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 90.187 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.956 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.735 kcal (6) G-S(sol) free energy of system = (1) + (5) 82.231 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.27 seconds