Wall clock time and date at job start Thu Jan 16 2020 20:21:09 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 1.21551 * 1 3 3 N 1.34773 * 119.99670 * 2 1 4 4 C 1.46501 * 119.99977 * 359.97438 * 3 2 1 5 5 H 1.08998 * 113.55037 * 330.33504 * 4 3 2 6 6 C 1.57873 * 114.69223 * 195.52749 * 4 3 2 7 7 H 1.09002 * 121.07718 * 84.48455 * 6 4 3 8 8 C 1.55147 * 81.68013 * 205.82582 * 6 4 3 9 9 C 1.54876 * 81.98717 * 41.40314 * 8 6 4 10 10 H 1.09002 * 119.93233 * 198.57932 * 9 8 6 11 11 N 1.49814 * 103.53233 * 65.14802 * 9 8 6 12 12 C 1.34774 * 129.44452 * 135.95456 * 11 9 8 13 13 O 1.21592 * 119.99778 * 0.02562 * 12 11 9 14 14 C 1.47516 * 120.00028 * 180.02562 * 12 11 9 15 15 N 1.31167 * 122.57905 * 0.02562 * 14 12 11 16 16 S 1.56197 * 108.93727 * 180.02562 * 15 14 12 17 17 N 1.69343 * 97.39748 * 0.02562 * 16 15 14 18 18 C 1.30924 * 106.29851 * 359.72508 * 17 16 15 19 19 O 1.35794 * 123.73872 * 180.22111 * 18 17 16 20 20 C 1.49190 * 101.11050 * 315.93992 * 11 9 8 21 21 C 1.47855 * 120.00010 * 179.97438 * 2 1 3 22 22 C 1.39724 * 120.12364 * 180.02562 * 21 2 1 23 23 C 1.38063 * 120.22794 * 179.97438 * 22 21 2 24 24 C 1.38146 * 120.27172 * 0.02562 * 23 22 21 25 25 C 1.39598 * 119.89245 * 0.02562 * 24 23 22 26 26 C 1.38850 * 120.25582 * 359.73588 * 25 24 23 27 Xx 1.57052 * 106.89960 * 180.02562 * 25 24 23 28 27 O 1.41997 * 126.47612 * 180.02562 * 27 25 24 29 28 O 1.42093 * 107.04615 * 359.97438 * 27 25 24 30 29 C 1.42641 * 108.82222 * 0.02562 * 29 27 25 31 30 H 0.97001 * 120.00109 * 180.02562 * 3 2 1 32 31 H 1.09007 * 115.01719 * 288.10044 * 8 6 4 33 32 H 1.09003 * 113.88593 * 154.66083 * 8 6 4 34 33 H 1.09004 * 111.44797 * 117.65924 * 20 11 9 35 34 H 1.08998 * 111.44739 * 242.59424 * 20 11 9 36 35 H 1.08001 * 119.88313 * 359.97438 * 22 21 2 37 36 H 1.07999 * 119.86506 * 179.97438 * 23 22 21 38 37 H 1.08000 * 120.19752 * 180.27930 * 26 25 24 39 38 H 0.96701 * 113.99478 * 179.97438 * 28 27 25 40 39 H 1.09001 * 109.49803 * 240.01532 * 30 29 27 41 40 H 1.08995 * 109.50422 * 119.98966 * 30 29 27 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 1.2155 0.0000 0.0000 3 7 1.8893 1.1672 0.0000 4 6 1.1567 2.4359 -0.0006 5 1 0.1873 2.3788 -0.4955 6 6 2.0239 3.6980 -0.3845 7 1 2.1900 3.9707 -1.4267 8 6 0.9459 4.4174 0.4684 9 6 1.1403 3.1735 1.3705 10 1 0.3798 2.9107 2.1058 11 7 2.5527 3.3068 1.8518 12 6 3.0562 3.1277 3.0890 13 8 2.3215 2.8099 4.0042 14 6 4.4987 3.3171 3.3328 15 7 5.3365 3.6598 2.3835 16 16 6.7718 3.7701 2.9896 17 7 6.3679 3.3615 4.5826 18 6 5.0759 3.1498 4.5912 19 8 4.3761 2.8016 5.7017 20 6 3.2511 3.6912 0.5907 21 6 1.9548 -1.2805 0.0006 22 6 3.3520 -1.2835 0.0011 23 6 4.0445 -2.4779 0.0022 24 6 3.3617 -3.6788 0.0022 25 6 1.9657 -3.6853 0.0006 26 6 1.2605 -2.4892 0.0045 27 8 0.1806 -5.6722 0.0002 28 8 2.6987 -5.9780 0.0034 29 6 3.8303 -5.1097 0.0040 30 1 2.8593 1.1673 -0.0004 31 1 -0.0376 4.4885 0.0038 32 1 1.2858 5.3536 0.9113 33 1 3.7022 4.6803 0.6704 34 1 3.9884 2.9431 0.2995 35 1 3.8921 -0.3482 0.0007 36 1 5.1245 -2.4734 0.0022 37 1 0.1805 -2.4954 0.0078 38 1 0.1106 -6.6366 0.0009 39 1 4.4324 -5.2961 -0.8853 40 1 4.4307 -5.2950 0.8945 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300034168498.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:21:09 Heat of formation + Delta-G solvation = 144.538962 kcal Electronic energy + Delta-G solvation = -33310.239718 eV Core-core repulsion = 28456.455164 eV Total energy + Delta-G solvation = -4853.784554 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 374.091 amu Computer time = 6.01 seconds Orbital eigenvalues (eV) -41.76115 -40.59118 -39.24112 -38.74929 -37.21064 -35.17712 -34.29578 -33.17371 -32.08955 -32.00996 -31.82625 -30.94003 -30.22704 -28.07957 -26.82448 -25.95174 -24.73450 -23.05393 -22.97122 -22.56751 -20.63511 -20.45145 -19.58997 -18.71804 -18.32409 -17.97817 -17.01681 -16.76966 -16.20664 -15.78028 -15.56036 -15.31147 -15.11753 -14.98004 -14.93848 -14.62019 -14.47537 -14.18717 -13.97533 -13.59089 -13.38380 -13.29948 -13.12673 -13.02400 -12.70691 -12.34457 -12.14402 -12.06901 -11.71813 -11.51178 -11.12599 -11.04707 -10.68175 -10.61318 -10.50597 -10.39703 -10.08799 -9.96188 -9.60139 -9.54532 -9.29004 -9.22450 -8.92465 -8.76593 -8.37412 -7.84728 -6.49224 -5.85249 -2.10815 -0.09317 0.31106 1.25385 2.14784 2.33923 2.60543 2.92430 3.00096 3.12479 3.27749 3.70293 3.79732 3.81871 4.06372 4.09143 4.17150 4.19762 4.22733 4.31627 4.46708 4.60294 4.94451 5.01431 5.13782 5.19141 5.28352 5.32071 5.33451 5.37553 5.42407 5.50026 5.53216 5.63855 5.65562 5.66895 5.68501 5.73593 5.83322 6.04430 6.22059 6.36718 6.45581 7.04650 7.34245 7.71757 7.73486 8.13753 8.65357 9.02182 Molecular weight = 374.09amu Principal moments of inertia in cm(-1) A = 0.009136 B = 0.003035 C = 0.002576 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3064.046259 B = 9223.195455 C =10868.196809 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.523 6.523 2 C 0.568 3.432 3 N -0.702 5.702 4 C 0.115 3.885 5 H 0.140 0.860 6 C -0.138 4.138 7 H 0.125 0.875 8 C -0.156 4.156 9 C 0.104 3.896 10 H 0.125 0.875 11 N -0.615 5.615 12 C 0.627 3.373 13 O -0.494 6.494 14 C -0.034 4.034 15 N -0.498 5.498 16 S 0.426 5.574 17 N -0.586 5.586 18 C 0.379 3.621 19 O -0.623 6.623 20 C 0.131 3.869 21 C -0.099 4.099 22 C -0.068 4.068 23 C -0.102 4.102 24 C -0.054 4.054 25 C 0.247 3.753 26 C -0.068 4.068 27 O -0.587 6.587 28 O -0.466 6.466 29 C 0.090 3.910 30 H 0.403 0.597 31 H 0.102 0.898 32 H 0.084 0.916 33 H 0.088 0.912 34 H 0.075 0.925 35 H 0.152 0.848 36 H 0.169 0.831 37 H 0.177 0.823 38 H 0.347 0.653 39 H 0.070 0.930 40 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.626 1.539 -18.746 18.819 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 -0.400 6.400 2 C 0.354 3.646 3 N -0.352 5.352 4 C 0.009 3.991 5 H 0.158 0.842 6 C -0.157 4.157 7 H 0.143 0.857 8 C -0.195 4.195 9 C -0.002 4.002 10 H 0.143 0.857 11 N -0.353 5.353 12 C 0.411 3.589 13 O -0.364 6.364 14 C -0.224 4.224 15 N -0.345 5.345 16 S 0.464 5.536 17 N -0.463 5.463 18 C 0.161 3.839 19 O -0.531 6.531 20 C 0.008 3.992 21 C -0.103 4.103 22 C -0.086 4.086 23 C -0.120 4.120 24 C -0.056 4.056 25 C 0.231 3.769 26 C -0.087 4.087 27 O -0.418 6.418 28 O -0.404 6.404 29 C 0.008 3.992 30 H 0.239 0.761 31 H 0.121 0.879 32 H 0.103 0.897 33 H 0.106 0.894 34 H 0.093 0.907 35 H 0.169 0.831 36 H 0.186 0.814 37 H 0.194 0.806 38 H 0.182 0.818 39 H 0.087 0.913 40 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 0.695 2.056 -18.360 18.487 hybrid contribution -1.131 -1.310 0.524 1.808 sum -0.436 0.746 -17.836 17.857 Atomic orbital electron populations 1.90829 1.12870 1.87165 1.49158 1.17763 0.87111 0.83050 0.76713 1.45683 1.10536 1.05008 1.73956 1.24686 0.97003 0.79833 0.97549 0.84212 1.25384 0.94958 0.95762 0.99642 0.85700 1.23993 0.99323 0.98221 0.97919 1.24051 0.85607 0.95983 0.94570 0.85692 1.49224 1.08151 1.70208 1.07764 1.16570 0.85160 0.77042 0.80101 1.90863 1.58572 1.45485 1.41509 1.22866 0.95105 1.11874 0.92596 1.72252 1.08366 1.17600 1.36260 1.81602 1.11665 1.58424 1.01942 1.77570 1.16958 1.41266 1.10545 1.20865 0.86266 0.85607 0.91124 1.93972 1.65878 1.61235 1.31986 1.22790 0.93123 1.01820 0.81467 1.19742 0.93054 0.91129 1.06336 1.21632 0.92626 0.99599 0.94772 1.21023 1.01757 0.88716 1.00534 1.23677 0.86923 0.98393 0.96568 1.30525 0.80180 0.60666 1.05493 1.21507 1.05009 0.85737 0.96433 1.93527 1.23815 1.24425 1.99988 1.94978 1.19573 1.28783 1.97114 1.20628 0.93191 0.84436 1.00925 0.76095 0.87942 0.89703 0.89420 0.90684 0.83076 0.81405 0.80623 0.81754 0.91275 0.91007 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 69. 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 -0.52 -7.72 16.05 5.32 0.09 -7.64 16 2 C 0.57 6.66 7.77 -12.33 -0.10 6.56 16 3 N -0.70 -6.89 5.17 -54.78 -0.28 -7.18 16 4 C 0.11 1.08 4.14 -67.96 -0.28 0.80 16 5 H 0.14 1.21 7.43 -51.93 -0.39 0.83 16 6 C -0.14 -1.04 6.35 -91.01 -0.58 -1.62 16 7 H 0.13 0.62 8.14 -51.93 -0.42 0.19 16 8 C -0.16 -1.34 7.49 -28.74 -0.22 -1.56 16 9 C 0.10 1.29 6.17 -69.88 -0.43 0.86 16 10 H 0.13 1.78 8.14 -51.93 -0.42 1.36 16 11 N -0.62 -9.55 3.25 -164.51 -0.54 -10.09 16 12 C 0.63 13.77 7.95 -12.48 -0.10 13.67 16 13 O -0.49 -13.08 16.26 -13.00 -0.21 -13.30 16 14 C -0.03 -0.79 6.66 -83.92 -0.56 -1.35 16 15 N -0.50 -9.38 9.11 24.02 0.22 -9.17 16 16 S 0.43 7.92 24.20 -107.50 -2.60 5.32 16 17 N -0.59 -14.99 12.18 28.50 0.35 -14.65 16 18 C 0.38 10.68 8.19 -17.49 -0.14 10.54 16 19 O -0.62 -21.03 17.64 -37.38 -0.66 -21.69 16 20 C 0.13 1.44 5.11 -0.52 0.00 1.44 16 21 C -0.10 -1.02 5.87 -104.97 -0.62 -1.63 16 22 C -0.07 -0.52 9.54 -39.09 -0.37 -0.90 16 23 C -0.10 -0.75 10.02 -39.68 -0.40 -1.14 16 24 C -0.05 -0.56 6.31 -104.21 -0.66 -1.22 16 25 C 0.25 3.18 10.26 -38.85 -0.40 2.78 16 26 C -0.07 -0.79 9.64 -38.92 -0.38 -1.17 16 27 O -0.59 -10.75 18.54 -56.57 -1.05 -11.80 16 28 O -0.47 -8.09 15.05 -56.57 -0.85 -8.94 16 29 C 0.09 1.06 7.74 35.94 0.28 1.34 16 30 H 0.40 3.34 5.55 -40.82 -0.23 3.11 16 31 H 0.10 0.65 7.92 -51.93 -0.41 0.24 16 32 H 0.08 0.82 8.09 -51.93 -0.42 0.40 16 33 H 0.09 1.01 7.94 -51.93 -0.41 0.60 16 34 H 0.07 0.77 7.24 -51.93 -0.38 0.39 16 35 H 0.15 0.82 6.39 -52.49 -0.34 0.48 16 36 H 0.17 0.69 8.06 -52.49 -0.42 0.27 16 37 H 0.18 2.10 7.65 -52.49 -0.40 1.70 16 38 H 0.35 5.20 9.30 45.56 0.42 5.63 16 39 H 0.07 0.67 8.14 -51.93 -0.42 0.24 16 40 H 0.07 0.75 8.14 -51.93 -0.42 0.33 16 LS Contribution 364.80 15.07 5.50 5.50 Total: -1.00 -40.82 364.80 -9.65 -50.47 By element: Atomic # 1 Polarization: 20.43 SS G_CDS: -4.66 Total: 15.77 kcal Atomic # 6 Polarization: 32.34 SS G_CDS: -4.95 Total: 27.39 kcal Atomic # 7 Polarization: -40.83 SS G_CDS: -0.25 Total: -41.08 kcal Atomic # 8 Polarization: -60.68 SS G_CDS: -2.69 Total: -63.36 kcal Atomic # 16 Polarization: 7.92 SS G_CDS: -2.60 Total: 5.32 kcal Total LS contribution 5.50 Total: 5.50 kcal Total: -40.82 -9.65 -50.47 kcal The number of atoms in the molecule is 40 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. REAL300034168498.mol2 41 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 195.011 kcal (2) G-P(sol) polarization free energy of solvation -40.824 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 154.187 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.648 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.472 kcal (6) G-S(sol) free energy of system = (1) + (5) 144.539 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.01 seconds