Wall clock time and date at job start Mon Jan 13 2020 22:12:14 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 1.21928 * 1 3 3 O 1.21923 * 119.99786 * 2 1 4 4 C 1.50700 * 119.99803 * 179.97438 * 2 1 3 5 5 C 1.50695 * 109.22338 * 0.02562 * 4 2 1 6 6 O 1.21284 * 119.99887 * 119.57926 * 5 4 2 7 7 N 1.34770 * 120.00106 * 299.57711 * 5 4 2 8 8 C 1.46921 * 120.63191 * 359.02805 * 7 5 4 9 9 C 1.53187 * 108.78004 * 126.66549 * 8 7 5 10 10 C 1.53038 * 109.31095 * 54.63551 * 9 8 7 11 11 C 1.53047 * 109.53950 * 298.63567 * 10 9 8 12 12 C 1.52993 * 109.49904 * 181.31879 * 11 10 9 13 Xx 1.56996 * 109.47210 * 174.63378 * 12 11 10 14 13 O 1.41999 * 120.00069 * 152.84871 * 13 12 11 15 14 O 1.41997 * 120.00036 * 332.84103 * 13 12 11 16 15 C 1.46934 * 120.63224 * 179.30688 * 7 5 4 17 16 C 1.52583 * 109.19074 * 119.38573 * 4 2 1 18 17 C 1.53093 * 109.95805 * 190.97569 * 17 4 2 19 18 S 1.81748 * 108.83731 * 296.97414 * 18 17 4 20 19 C 1.81738 * 102.22468 * 53.26319 * 19 18 17 21 20 C 1.52582 * 109.22741 * 240.59522 * 4 2 1 22 21 H 1.09001 * 109.58978 * 246.45535 * 8 7 5 23 22 H 1.08999 * 109.58468 * 6.87596 * 8 7 5 24 23 H 1.08997 * 109.49868 * 294.68614 * 9 8 7 25 24 H 1.08994 * 109.50281 * 174.58701 * 9 8 7 26 25 H 1.09009 * 109.46223 * 178.61748 * 10 9 8 27 26 H 1.08996 * 109.46335 * 58.65683 * 10 9 8 28 27 H 1.08999 * 109.52070 * 301.40216 * 11 10 9 29 28 H 1.09009 * 109.47172 * 294.63300 * 12 11 10 30 29 H 1.09001 * 109.47379 * 54.63026 * 12 11 10 31 30 H 0.96703 * 113.99659 * 179.97438 * 14 13 12 32 31 H 0.96696 * 114.00657 * 180.02562 * 15 13 12 33 32 H 1.09001 * 109.58401 * 353.12331 * 16 7 5 34 33 H 1.08997 * 109.58512 * 113.39978 * 16 7 5 35 34 H 1.09008 * 109.38839 * 311.12029 * 17 4 2 36 35 H 1.08994 * 109.39500 * 70.82075 * 17 4 2 37 36 H 1.08994 * 109.57765 * 177.16585 * 18 17 4 38 37 H 1.09004 * 109.68511 * 56.83707 * 18 17 4 39 38 H 1.08999 * 109.57788 * 186.92881 * 20 19 18 40 39 H 1.09001 * 109.68277 * 66.60719 * 20 19 18 41 40 H 1.08997 * 109.39031 * 289.20242 * 21 4 2 42 41 H 1.08999 * 109.38546 * 48.99474 * 21 4 2 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9885 -2.4462 0.0005 6 8 0.9854 -3.2443 -0.9128 7 7 0.1117 -2.5800 1.0152 8 6 0.1173 -1.6337 2.1391 9 6 -1.2959 -1.0696 2.3158 10 6 -2.2863 -2.2257 2.4726 11 6 -2.2662 -3.0916 1.2108 12 6 -3.2804 -4.2280 1.3551 13 8 -3.7364 -6.4023 0.0229 14 8 -3.0517 -4.3935 -1.2199 15 6 -0.8640 -3.6786 1.0216 16 6 2.8359 -1.3865 -1.2550 17 6 3.3944 -2.8030 -1.4142 18 16 4.4751 -3.1701 0.0002 19 6 3.3953 -2.8025 1.4151 20 6 2.8366 -1.3861 1.2557 21 1 0.4213 -2.1498 3.0498 22 1 0.8118 -0.8204 1.9284 23 1 -1.5634 -0.4775 1.4407 24 1 -1.3278 -0.4401 3.2051 25 1 -3.2895 -1.8266 2.6231 26 1 -2.0039 -2.8317 3.3334 27 1 -2.5247 -2.4809 0.3458 28 1 -2.9680 -4.8938 2.1597 29 1 -4.2610 -3.8126 1.5874 30 1 -3.7565 -6.8131 -0.8523 31 1 -3.1281 -4.9693 -1.9929 32 1 -0.8170 -4.2145 0.0736 33 1 -0.6385 -4.3628 1.8396 34 1 2.2312 -1.1359 -2.1267 35 1 3.6611 -0.6792 -1.1734 36 1 3.9683 -2.8676 -2.3386 37 1 2.5740 -3.5202 -1.4427 38 1 3.9696 -2.8667 2.3393 39 1 2.5735 -3.5180 1.4454 40 1 3.6617 -0.6787 1.1734 41 1 2.2319 -1.1368 2.1277 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850756.mol2 42 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 22:12:14 Heat of formation + Delta-G solvation = -61.980772 kcal Electronic energy + Delta-G solvation = -27784.322145 eV Core-core repulsion = 23832.593842 eV Total energy + Delta-G solvation = -3951.728303 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.137 amu Computer time = 0.87 seconds Orbital eigenvalues (eV) -40.72001 -38.24187 -37.09773 -34.74176 -33.94824 -32.45840 -31.74118 -31.38276 -30.87931 -30.86876 -27.88954 -26.45254 -25.35717 -22.80581 -21.97621 -21.69503 -20.38339 -19.31465 -18.18716 -16.51163 -16.17109 -15.84123 -15.37335 -14.78494 -14.63247 -14.29862 -14.08179 -13.90990 -13.67078 -13.61982 -13.56230 -13.36881 -13.21254 -13.11826 -12.67114 -12.39804 -12.23377 -12.10824 -11.93580 -11.67576 -11.46231 -11.29843 -10.97833 -10.90982 -10.69020 -10.42499 -9.71940 -9.63732 -9.53785 -9.48440 -8.68745 -8.49849 -8.20298 -7.88296 -7.74740 -7.45176 -7.07827 -4.86413 -1.27188 2.26857 2.98665 3.16172 3.40436 3.80307 3.95963 4.04376 4.41961 4.62850 4.87679 4.90720 5.00899 5.11277 5.21313 5.22276 5.32389 5.44012 5.52562 5.54689 5.67436 5.69905 5.77454 5.88463 5.92170 5.94815 6.02227 6.11704 6.17229 6.33219 6.40912 6.50529 6.55251 6.73143 6.79561 6.84640 7.04067 7.90212 7.93741 8.12855 8.81791 10.20230 10.60311 Molecular weight = 303.14amu Principal moments of inertia in cm(-1) A = 0.015691 B = 0.006593 C = 0.005657 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1784.006438 B = 4246.107465 C = 4948.294392 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.675 6.675 2 C 0.512 3.488 3 O -0.676 6.676 4 C -0.158 4.158 5 C 0.559 3.441 6 O -0.546 6.546 7 N -0.594 5.594 8 C 0.107 3.893 9 C -0.131 4.131 10 C -0.092 4.092 11 C -0.164 4.164 12 C 0.382 3.618 13 O -0.756 6.756 14 O -0.680 6.680 15 C 0.117 3.883 16 C -0.075 4.075 17 C -0.105 4.105 18 S -0.296 6.296 19 C -0.078 4.078 20 C -0.104 4.104 21 H 0.052 0.948 22 H 0.111 0.889 23 H 0.109 0.891 24 H 0.079 0.921 25 H 0.078 0.922 26 H 0.074 0.926 27 H 0.134 0.866 28 H 0.137 0.863 29 H 0.137 0.863 30 H 0.322 0.678 31 H 0.328 0.672 32 H 0.111 0.889 33 H 0.063 0.937 34 H 0.069 0.931 35 H 0.078 0.922 36 H 0.090 0.910 37 H 0.138 0.862 38 H 0.099 0.901 39 H 0.075 0.925 40 H 0.087 0.913 41 H 0.081 0.919 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.941 -5.588 10.647 12.379 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 -0.590 6.590 2 C 0.345 3.655 3 O -0.591 6.591 4 C -0.164 4.164 5 C 0.351 3.649 6 O -0.426 6.426 7 N -0.325 5.325 8 C -0.016 4.016 9 C -0.168 4.168 10 C -0.130 4.130 11 C -0.183 4.183 12 C 0.338 3.662 13 O -0.586 6.586 14 O -0.510 6.510 15 C -0.006 4.006 16 C -0.114 4.114 17 C -0.252 4.252 18 S -0.070 6.070 19 C -0.226 4.226 20 C -0.143 4.143 21 H 0.070 0.930 22 H 0.129 0.871 23 H 0.127 0.873 24 H 0.097 0.903 25 H 0.097 0.903 26 H 0.092 0.908 27 H 0.152 0.848 28 H 0.155 0.845 29 H 0.155 0.845 30 H 0.156 0.844 31 H 0.163 0.837 32 H 0.130 0.870 33 H 0.081 0.919 34 H 0.087 0.913 35 H 0.096 0.904 36 H 0.108 0.892 37 H 0.155 0.845 38 H 0.118 0.882 39 H 0.094 0.906 40 H 0.106 0.894 41 H 0.099 0.901 Dipole moment (debyes) X Y Z Total from point charges -1.989 -5.212 11.484 12.767 hybrid contribution -1.222 -0.767 -1.542 2.112 sum -3.211 -5.980 9.942 12.038 Atomic orbital electron populations 1.90639 1.16809 1.89722 1.61834 1.17608 0.86161 0.84716 0.76994 1.90692 1.73896 1.32708 1.61798 1.22292 0.96724 1.00618 0.96749 1.20396 0.80477 0.84236 0.79840 1.90333 1.71183 1.45510 1.35547 1.47667 1.33907 1.28333 1.22636 1.22044 0.98822 0.93331 0.87386 1.21970 0.93753 0.96163 1.04949 1.21656 1.02150 0.96697 0.92447 1.22902 0.96566 0.95833 1.02963 1.31812 1.02451 0.83531 0.48383 1.93425 1.95362 1.44461 1.25369 1.93468 1.94080 1.34421 1.29038 1.21530 0.85101 0.89259 1.04740 1.21189 0.98760 0.94887 0.96615 1.24405 1.02106 1.02955 0.95702 1.86294 1.27059 1.89398 1.04277 1.23449 1.00900 1.00141 0.98112 1.21836 1.00204 0.95103 0.97170 0.93017 0.87080 0.87294 0.90295 0.90292 0.90778 0.84838 0.84520 0.84494 0.84447 0.83722 0.87040 0.91875 0.91254 0.90386 0.89195 0.84455 0.88248 0.90590 0.89402 0.90124 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 O -0.67 -19.74 13.14 -20.23 -0.27 -20.01 16 2 C 0.51 14.41 5.00 36.01 0.18 14.59 16 3 O -0.68 -21.31 17.76 -20.23 -0.36 -21.67 16 4 C -0.16 -3.62 0.42 -157.24 -0.07 -3.69 16 5 C 0.56 12.37 3.93 -10.99 -0.04 12.33 16 6 O -0.55 -13.15 12.32 5.55 0.07 -13.08 16 7 N -0.59 -10.80 2.70 -172.78 -0.47 -11.27 16 8 C 0.11 1.71 4.01 -3.72 -0.01 1.69 16 9 C -0.13 -1.79 5.85 -26.61 -0.16 -1.94 16 10 C -0.09 -0.79 5.17 -26.69 -0.14 -0.93 16 11 C -0.16 -1.91 2.10 -90.50 -0.19 -2.10 16 12 C 0.38 3.31 8.85 37.15 0.33 3.64 16 13 O -0.76 -14.91 17.78 -57.73 -1.03 -15.94 16 14 O -0.68 -14.06 16.18 -57.73 -0.93 -15.00 16 15 C 0.12 1.78 5.70 -3.71 -0.02 1.75 16 16 C -0.08 -1.68 4.34 -26.90 -0.12 -1.80 16 17 C -0.10 -2.08 6.06 37.21 0.23 -1.85 16 18 S -0.30 -5.40 22.33 -107.50 -2.40 -7.80 16 19 C -0.08 -1.31 6.15 37.21 0.23 -1.08 16 20 C -0.10 -2.01 4.16 -26.90 -0.11 -2.12 16 21 H 0.05 0.64 8.14 -51.93 -0.42 0.22 16 22 H 0.11 2.19 2.86 -51.93 -0.15 2.04 16 23 H 0.11 2.02 6.25 -51.93 -0.32 1.70 16 24 H 0.08 0.89 8.14 -51.93 -0.42 0.47 16 25 H 0.08 0.47 8.14 -51.92 -0.42 0.04 16 26 H 0.07 0.42 8.14 -51.93 -0.42 0.00 16 27 H 0.13 2.13 7.72 -51.93 -0.40 1.73 16 28 H 0.14 0.65 8.14 -51.92 -0.42 0.23 16 29 H 0.14 0.55 8.14 -51.93 -0.42 0.13 16 30 H 0.32 5.85 8.90 45.56 0.41 6.26 16 31 H 0.33 6.24 8.90 45.56 0.41 6.64 16 32 H 0.11 2.15 6.45 -51.93 -0.34 1.82 16 33 H 0.06 0.74 8.14 -51.93 -0.42 0.32 16 34 H 0.07 1.65 8.08 -51.92 -0.42 1.23 16 35 H 0.08 1.74 8.06 -51.93 -0.42 1.32 16 36 H 0.09 1.61 8.14 -51.93 -0.42 1.19 16 37 H 0.14 2.99 4.59 -54.08 -0.25 2.74 16 38 H 0.10 1.40 8.14 -51.93 -0.42 0.98 16 39 H 0.08 1.31 6.81 -51.93 -0.35 0.95 16 40 H 0.09 1.77 8.06 -51.93 -0.42 1.35 16 41 H 0.08 1.43 4.86 -51.93 -0.25 1.18 16 LS Contribution 318.78 15.07 4.80 4.80 Total: -1.00 -42.15 318.78 -6.79 -48.94 By element: Atomic # 1 Polarization: 38.84 SS G_CDS: -6.31 Total: 32.53 kcal Atomic # 6 Polarization: 18.38 SS G_CDS: 0.11 Total: 18.49 kcal Atomic # 7 Polarization: -10.80 SS G_CDS: -0.47 Total: -11.27 kcal Atomic # 8 Polarization: -83.17 SS G_CDS: -2.52 Total: -85.69 kcal Atomic # 16 Polarization: -5.40 SS G_CDS: -2.40 Total: -7.80 kcal Total LS contribution 4.80 Total: 4.80 kcal Total: -42.15 -6.79 -48.94 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. REAL300009850756.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 -13.039 kcal (2) G-P(sol) polarization free energy of solvation -42.154 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -55.193 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.788 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.942 kcal (6) G-S(sol) free energy of system = (1) + (5) -61.981 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.87 seconds