Wall clock time and date at job start Thu Jan 16 2020 20:18:51 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 1.21523 * 1 3 3 N 1.34773 * 119.99467 * 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 1.48094 * 120.00133 * 179.97438 * 2 1 3 22 22 C 1.39552 * 119.95977 * 179.72446 * 21 2 1 23 23 C 1.37940 * 119.90577 * 179.70763 * 22 21 2 24 24 C 1.39100 * 119.90708 * 0.58994 * 23 22 21 25 25 C 1.39431 * 120.34511 * 359.68398 * 24 23 22 26 26 C 1.37891 * 119.80124 * 0.02562 * 25 24 23 27 27 C 1.50544 * 107.92255 * 180.02562 * 25 24 23 28 28 O 1.42651 * 109.35232 * 359.97438 * 27 25 24 29 Xx 1.42089 * 108.78621 * 0.02562 * 28 27 25 30 29 O 1.42005 * 126.47400 * 179.97438 * 29 28 27 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 1.07996 * 120.04832 * 359.97438 * 22 21 2 37 36 H 1.08003 * 120.04981 * 180.27986 * 23 22 21 38 37 H 1.08006 * 120.01920 * 179.97438 * 26 25 24 39 38 H 1.08996 * 109.50804 * 119.98590 * 27 25 24 40 39 H 1.09004 * 109.50085 * 240.01848 * 27 25 24 41 40 H 0.96700 * 114.00013 * 0.02562 * 30 29 28 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 1.2152 0.0000 0.0000 3 7 1.8890 1.1672 0.0000 4 6 1.1564 2.4359 -0.0006 5 1 0.1869 2.3787 -0.4955 6 6 2.0235 3.6981 -0.3845 7 1 2.1895 3.9708 -1.4267 8 6 0.9455 4.4174 0.4684 9 6 1.1399 3.1735 1.3705 10 1 0.3794 2.9107 2.1058 11 7 2.5523 3.3069 1.8518 12 6 3.0559 3.1277 3.0890 13 8 2.3211 2.8100 4.0042 14 6 4.4983 3.3172 3.3328 15 7 5.3361 3.6600 2.3835 16 16 6.7714 3.7703 2.9896 17 7 6.3675 3.3617 4.5826 18 6 5.0755 3.1500 4.5912 19 8 4.3757 2.8017 5.7017 20 6 3.2507 3.6912 0.5907 21 6 1.9557 -1.2825 0.0006 22 6 3.3512 -1.2815 -0.0052 23 6 4.0399 -2.4767 0.0014 24 6 3.3414 -3.6796 0.0015 25 6 1.9471 -3.6845 0.0015 26 6 1.2575 -2.4904 0.0009 27 6 1.4888 -5.1185 0.0022 28 8 2.6270 -5.9785 0.0020 29 8 5.1425 -5.6524 0.0021 30 1 2.8590 1.1673 -0.0004 31 1 -0.0381 4.4885 0.0038 32 1 1.2853 5.3536 0.9113 33 1 3.7018 4.6804 0.6704 34 1 3.9880 2.9432 0.2995 35 1 3.8913 -0.3463 -0.0106 36 1 5.1199 -2.4786 0.0015 37 1 0.1775 -2.4901 0.0005 38 1 0.8889 -5.3085 0.8922 39 1 0.8890 -5.3093 -0.8877 40 1 5.2203 -6.6162 0.0021 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 REAL300034160001.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 20:18:51 Heat of formation + Delta-G solvation = 148.433636 kcal Electronic energy + Delta-G solvation = -33307.474783 eV Core-core repulsion = 28453.859116 eV Total energy + Delta-G solvation = -4853.615668 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 = 9.76 seconds Orbital eigenvalues (eV) -41.78489 -40.55841 -39.34511 -38.70562 -37.31366 -35.16163 -34.22804 -33.31630 -32.07699 -31.88436 -31.72256 -30.97156 -30.40310 -28.11649 -26.08963 -25.93478 -25.40457 -23.25456 -23.00171 -22.39002 -20.68351 -20.36444 -19.65177 -18.81571 -18.30816 -18.10372 -17.01046 -16.84757 -15.83862 -15.72385 -15.46082 -15.36062 -15.25976 -15.03750 -14.85315 -14.46540 -14.27021 -14.21446 -14.13157 -13.79668 -13.45960 -13.37076 -13.14019 -13.05728 -12.74493 -12.40974 -12.17255 -11.82919 -11.77698 -11.56537 -11.15413 -11.07420 -10.82414 -10.72609 -10.38780 -10.28403 -10.01186 -9.85483 -9.71059 -9.53770 -9.41449 -9.11484 -8.90097 -8.81310 -8.42394 -8.04900 -6.51969 -5.82270 -1.97703 -0.03410 0.40950 1.13526 2.18478 2.21350 2.60184 2.81055 3.01447 3.06158 3.17447 3.77049 3.83599 3.90537 4.02895 4.07008 4.11051 4.25934 4.28234 4.30489 4.40900 4.72580 4.91303 5.05146 5.09171 5.19067 5.29580 5.38242 5.40342 5.44833 5.47156 5.49026 5.53977 5.60494 5.61764 5.63139 5.67178 5.73975 5.79748 6.04178 6.13406 6.33473 6.51798 7.06239 7.51820 7.63810 7.75490 7.97543 8.56132 8.81433 Molecular weight = 374.09amu Principal moments of inertia in cm(-1) A = 0.008570 B = 0.003139 C = 0.002586 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3266.342489 B = 8918.006837 C =10826.572716 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.526 6.526 2 C 0.566 3.434 3 N -0.705 5.705 4 C 0.115 3.885 5 H 0.140 0.860 6 C -0.139 4.139 7 H 0.125 0.875 8 C -0.155 4.155 9 C 0.103 3.897 10 H 0.125 0.875 11 N -0.614 5.614 12 C 0.626 3.374 13 O -0.493 6.493 14 C -0.026 4.026 15 N -0.501 5.501 16 S 0.453 5.547 17 N -0.579 5.579 18 C 0.376 3.624 19 O -0.602 6.602 20 C 0.130 3.870 21 C -0.120 4.120 22 C -0.053 4.053 23 C -0.127 4.127 24 C 0.274 3.726 25 C -0.088 4.088 26 C -0.043 4.043 27 C 0.096 3.904 28 O -0.474 6.474 29 O -0.613 6.613 30 H 0.402 0.598 31 H 0.103 0.897 32 H 0.084 0.916 33 H 0.088 0.912 34 H 0.076 0.924 35 H 0.159 0.841 36 H 0.170 0.830 37 H 0.171 0.829 38 H 0.067 0.933 39 H 0.065 0.935 40 H 0.342 0.658 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.852 3.763 -17.617 18.656 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 -0.403 6.403 2 C 0.352 3.648 3 N -0.355 5.355 4 C 0.010 3.990 5 H 0.158 0.842 6 C -0.158 4.158 7 H 0.143 0.857 8 C -0.194 4.194 9 C -0.002 4.002 10 H 0.143 0.857 11 N -0.352 5.352 12 C 0.410 3.590 13 O -0.363 6.363 14 C -0.215 4.215 15 N -0.348 5.348 16 S 0.489 5.511 17 N -0.458 5.458 18 C 0.159 3.841 19 O -0.510 6.510 20 C 0.007 3.993 21 C -0.124 4.124 22 C -0.071 4.071 23 C -0.145 4.145 24 C 0.257 3.743 25 C -0.089 4.089 26 C -0.061 4.061 27 C 0.014 3.986 28 O -0.411 6.411 29 O -0.442 6.442 30 H 0.238 0.762 31 H 0.121 0.879 32 H 0.103 0.897 33 H 0.106 0.894 34 H 0.094 0.906 35 H 0.176 0.824 36 H 0.188 0.812 37 H 0.188 0.812 38 H 0.085 0.915 39 H 0.083 0.917 40 H 0.177 0.823 Dipole moment (debyes) X Y Z Total from point charges -4.592 4.223 -17.258 18.351 hybrid contribution -0.422 -1.252 0.524 1.421 sum -5.014 2.971 -16.733 17.719 Atomic orbital electron populations 1.90795 1.12924 1.87291 1.49267 1.17955 0.87150 0.83215 0.76436 1.45741 1.10514 1.05241 1.73995 1.24650 0.97003 0.80014 0.97371 0.84220 1.25379 0.94891 0.95882 0.99638 0.85680 1.23994 0.99354 0.98181 0.97899 1.24058 0.85431 0.96086 0.94633 0.85674 1.49205 1.08304 1.69992 1.07723 1.16531 0.85055 0.77183 0.80223 1.90870 1.58496 1.45430 1.41522 1.22928 0.95304 1.10809 0.92451 1.72284 1.08474 1.17742 1.36251 1.81661 1.11386 1.56766 1.01317 1.77563 1.16895 1.40297 1.11006 1.20874 0.86286 0.85853 0.91120 1.93977 1.65961 1.59077 1.32015 1.22809 0.93215 1.01835 0.81440 1.20170 0.93508 0.94489 1.04185 1.21235 0.92564 0.95710 0.97638 1.21515 1.04565 0.86517 1.01869 1.31048 0.80613 0.61677 1.00956 1.23448 0.87217 0.98154 1.00100 1.21093 1.02026 0.87815 0.95209 1.20506 0.93188 0.84312 1.00600 1.94982 1.19742 1.29310 1.97077 1.93516 1.26711 1.23963 1.99982 0.76185 0.87909 0.89733 0.89386 0.90628 0.82371 0.81216 0.81173 0.91526 0.91716 0.82258 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 95. 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 -0.53 -7.31 16.03 5.35 0.09 -7.22 16 2 C 0.57 6.39 7.78 -12.22 -0.10 6.29 16 3 N -0.70 -6.77 5.17 -54.70 -0.28 -7.05 16 4 C 0.12 1.04 4.14 -67.96 -0.28 0.76 16 5 H 0.14 1.15 7.43 -51.93 -0.39 0.77 16 6 C -0.14 -1.00 6.35 -91.01 -0.58 -1.58 16 7 H 0.13 0.59 8.14 -51.93 -0.42 0.17 16 8 C -0.16 -1.27 7.49 -28.74 -0.22 -1.49 16 9 C 0.10 1.24 6.17 -69.88 -0.43 0.81 16 10 H 0.13 1.71 8.14 -51.93 -0.42 1.29 16 11 N -0.61 -9.24 3.25 -164.51 -0.54 -9.77 16 12 C 0.63 13.34 7.95 -12.48 -0.10 13.24 16 13 O -0.49 -12.69 16.26 -13.00 -0.21 -12.90 16 14 C -0.03 -0.58 6.66 -83.92 -0.56 -1.14 16 15 N -0.50 -9.14 9.11 24.02 0.22 -8.92 16 16 S 0.45 8.11 24.20 -107.50 -2.60 5.51 16 17 N -0.58 -14.36 12.18 28.50 0.35 -14.01 16 18 C 0.38 10.28 8.19 -17.49 -0.14 10.14 16 19 O -0.60 -19.74 17.64 -37.38 -0.66 -20.40 16 20 C 0.13 1.38 5.11 -0.52 0.00 1.38 16 21 C -0.12 -1.21 5.88 -104.89 -0.62 -1.83 16 22 C -0.05 -0.46 9.53 -39.20 -0.37 -0.83 16 23 C -0.13 -1.27 10.08 -39.37 -0.40 -1.66 16 24 C 0.27 3.61 10.27 -38.82 -0.40 3.21 16 25 C -0.09 -1.03 6.30 -104.38 -0.66 -1.69 16 26 C -0.04 -0.43 9.58 -39.23 -0.38 -0.81 16 27 C 0.10 1.27 7.74 35.93 0.28 1.54 16 28 O -0.47 -8.78 15.05 -56.57 -0.85 -9.63 16 29 O -0.61 -11.76 18.54 -56.57 -1.05 -12.80 16 30 H 0.40 3.32 5.55 -40.82 -0.23 3.10 16 31 H 0.10 0.61 7.92 -51.93 -0.41 0.20 16 32 H 0.08 0.78 8.09 -51.93 -0.42 0.36 16 33 H 0.09 0.98 7.94 -51.93 -0.41 0.57 16 34 H 0.08 0.75 7.24 -51.93 -0.38 0.38 16 35 H 0.16 0.96 6.39 -52.49 -0.34 0.62 16 36 H 0.17 1.44 8.06 -52.48 -0.42 1.02 16 37 H 0.17 1.52 7.64 -52.48 -0.40 1.12 16 38 H 0.07 0.80 8.14 -51.93 -0.42 0.37 16 39 H 0.07 0.73 8.14 -51.93 -0.42 0.31 16 40 H 0.34 5.56 9.30 45.56 0.42 5.98 16 LS Contribution 364.76 15.07 5.50 5.50 Total: -1.00 -39.49 364.76 -9.65 -49.13 By element: Atomic # 1 Polarization: 20.90 SS G_CDS: -4.66 Total: 16.24 kcal Atomic # 6 Polarization: 31.28 SS G_CDS: -4.94 Total: 26.34 kcal Atomic # 7 Polarization: -39.51 SS G_CDS: -0.25 Total: -39.76 kcal Atomic # 8 Polarization: -60.27 SS G_CDS: -2.69 Total: -62.95 kcal Atomic # 16 Polarization: 8.11 SS G_CDS: -2.60 Total: 5.51 kcal Total LS contribution 5.50 Total: 5.50 kcal Total: -39.49 -9.65 -49.13 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. REAL300034160001.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 197.565 kcal (2) G-P(sol) polarization free energy of solvation -39.486 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 158.079 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.646 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.132 kcal (6) G-S(sol) free energy of system = (1) + (5) 148.434 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.76 seconds