Wall clock time and date at job start Wed Jan 15 2020 14:50:00 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 1.21553 * 1 3 3 N 1.34772 * 119.99846 * 2 1 4 4 C 1.46492 * 120.00165 * 359.97438 * 3 2 1 5 5 C 1.53006 * 109.47178 * 180.02562 * 4 3 2 6 6 C 1.53495 * 113.46600 * 172.93768 * 5 4 3 7 7 C 1.53493 * 83.34543 * 219.15283 * 6 5 4 8 8 N 1.47067 * 87.98612 * 26.06856 * 7 6 5 9 9 C 1.34777 * 136.06045 * 152.90639 * 8 7 6 10 10 O 1.21592 * 120.00019 * 179.97438 * 9 8 7 11 11 C 1.47508 * 120.00079 * 359.96077 * 9 8 7 12 12 N 1.31179 * 122.57938 * 359.70332 * 11 9 8 13 13 S 1.56185 * 108.93738 * 179.89022 * 12 11 9 14 14 N 1.69338 * 97.40287 * 0.32647 * 13 12 11 15 15 C 1.30922 * 106.29446 * 359.80940 * 14 13 12 16 16 O 1.35796 * 123.73700 * 179.97438 * 15 14 13 17 17 C 1.47862 * 119.99753 * 179.97438 * 2 1 3 18 18 C 1.39720 * 120.12122 * 180.02562 * 17 2 1 19 19 C 1.38065 * 120.22690 * 179.97438 * 18 17 2 20 20 C 1.38136 * 120.27220 * 0.02562 * 19 18 17 21 21 C 1.39600 * 119.89163 * 359.97438 * 20 19 18 22 22 C 1.38842 * 120.26091 * 359.97438 * 21 20 19 23 Xx 1.57057 * 106.89713 * 179.97438 * 21 20 19 24 23 O 1.42006 * 126.47771 * 179.97438 * 23 21 20 25 24 O 1.42086 * 107.04817 * 0.05270 * 23 21 20 26 25 C 1.42644 * 108.82389 * 359.94837 * 25 23 21 27 26 H 0.97007 * 119.99758 * 179.97438 * 3 2 1 28 27 H 1.09006 * 109.47127 * 299.99581 * 4 3 2 29 28 H 1.08997 * 109.47678 * 60.00073 * 4 3 2 30 29 H 1.08992 * 112.74078 * 303.75835 * 5 4 3 31 30 H 1.09001 * 114.21079 * 332.73839 * 6 5 4 32 31 H 1.09004 * 114.20592 * 105.56818 * 6 5 4 33 32 H 1.08996 * 113.46895 * 271.29069 * 7 6 5 34 33 H 1.08999 * 113.47258 * 140.84829 * 7 6 5 35 34 H 1.08003 * 119.88867 * 0.02562 * 18 17 2 36 35 H 1.08002 * 119.86280 * 179.74207 * 19 18 17 37 36 H 1.07994 * 120.20024 * 179.97438 * 22 21 20 38 37 H 0.96693 * 114.00221 * 180.02562 * 24 23 21 39 38 H 1.08993 * 109.49980 * 240.04449 * 26 25 23 40 39 H 1.08998 * 109.46242 * 119.99612 * 26 25 23 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 1.8894 1.1672 0.0000 4 6 1.1569 2.4358 -0.0006 5 6 2.1512 3.5988 -0.0011 6 6 1.4863 4.9713 -0.1748 7 6 2.7131 5.2557 -1.0523 8 7 2.8057 3.8092 -1.3012 9 6 3.2815 3.0225 -2.2867 10 8 3.2063 1.8128 -2.1888 11 6 3.8932 3.6289 -3.4841 12 7 3.9951 4.9268 -3.6449 13 16 4.6907 5.2150 -5.0133 14 7 4.8981 3.6052 -5.4959 15 6 4.4024 2.8669 -4.5351 16 8 4.3855 1.5092 -4.5594 17 6 1.9548 -1.2806 0.0006 18 6 3.3520 -1.2836 0.0011 19 6 4.0445 -2.4780 0.0022 20 6 3.3616 -3.6788 0.0022 21 6 1.9657 -3.6853 0.0017 22 6 1.2604 -2.4893 0.0017 23 8 0.1805 -5.6723 0.0010 24 8 2.6986 -5.9781 0.0027 25 6 3.8303 -5.1098 0.0029 26 1 2.8594 1.1672 0.0004 27 1 0.5306 2.4934 -0.8909 28 1 0.5299 2.4939 0.8891 29 1 2.8495 3.5565 0.8346 30 1 0.5430 4.9452 -0.7204 31 1 1.4424 5.5654 0.7380 32 1 3.5611 5.6556 -0.4964 33 1 2.4828 5.8360 -1.9458 34 1 3.8922 -0.3484 0.0015 35 1 5.1245 -2.4735 -0.0016 36 1 0.1805 -2.4955 0.0008 37 1 0.1104 -6.6367 0.0011 38 1 4.4319 -5.2960 -0.8867 39 1 4.4305 -5.2956 0.8935 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300032628348.mol2 40 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 14:50:00 Heat of formation + Delta-G solvation = 106.462196 kcal Electronic energy + Delta-G solvation = -31585.608727 eV Core-core repulsion = 26858.399182 eV Total energy + Delta-G solvation = -4727.209546 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 362.091 amu Computer time = 7.03 seconds Orbital eigenvalues (eV) -40.86288 -40.30824 -38.90446 -38.44586 -36.78388 -35.16726 -34.78639 -32.65149 -32.24128 -31.83331 -31.21589 -30.23036 -29.52728 -28.52108 -26.20406 -25.37447 -23.48591 -22.93154 -22.34800 -22.09988 -20.37561 -19.54010 -18.58077 -18.20008 -17.60051 -16.76634 -16.41818 -16.18332 -15.87636 -15.45282 -15.30813 -15.18355 -14.94905 -14.73441 -14.68828 -14.40630 -14.00859 -13.68685 -13.56923 -13.25762 -13.21782 -13.03404 -12.80692 -12.48922 -12.37000 -12.09735 -11.99720 -11.64966 -11.40068 -10.91611 -10.67188 -10.42848 -10.42082 -10.18245 -10.05198 -9.87371 -9.37512 -9.28183 -9.08140 -9.04067 -8.94683 -8.55391 -8.45743 -7.50675 -6.43483 -5.75251 -2.13128 0.03509 0.40301 1.48046 2.32115 2.57199 2.81678 3.09882 3.23605 3.36598 3.45124 3.77921 3.87331 4.16798 4.25728 4.32919 4.36191 4.50067 4.62353 4.77740 4.82306 4.98257 5.11946 5.17238 5.25368 5.31139 5.35057 5.38744 5.46952 5.50790 5.51842 5.55004 5.73027 5.78380 5.81665 5.99111 6.10428 6.24600 6.29795 6.30774 6.71570 7.21986 7.33148 7.93303 8.00254 8.41734 8.77271 9.36281 Molecular weight = 362.09amu Principal moments of inertia in cm(-1) A = 0.012079 B = 0.002860 C = 0.002458 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2317.543454 B = 9787.774363 C =11387.164222 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.535 6.535 2 C 0.568 3.432 3 N -0.695 5.695 4 C 0.119 3.881 5 C 0.119 3.881 6 C -0.146 4.146 7 C 0.113 3.887 8 N -0.641 5.641 9 C 0.635 3.365 10 O -0.500 6.500 11 C -0.050 4.050 12 N -0.491 5.491 13 S 0.389 5.611 14 N -0.598 5.598 15 C 0.385 3.615 16 O -0.658 6.658 17 C -0.088 4.088 18 C -0.053 4.053 19 C -0.098 4.098 20 C -0.054 4.054 21 C 0.252 3.748 22 C -0.070 4.070 23 O -0.565 6.565 24 O -0.453 6.453 25 C 0.088 3.912 26 H 0.407 0.593 27 H 0.077 0.923 28 H 0.083 0.917 29 H 0.097 0.903 30 H 0.097 0.903 31 H 0.091 0.909 32 H 0.079 0.921 33 H 0.089 0.911 34 H 0.158 0.842 35 H 0.171 0.829 36 H 0.178 0.822 37 H 0.351 0.649 38 H 0.077 0.923 39 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.783 4.842 15.751 16.497 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 -0.413 6.413 2 C 0.354 3.646 3 N -0.347 5.347 4 C -0.005 4.005 5 C 0.015 3.985 6 C -0.185 4.185 7 C -0.010 4.010 8 N -0.381 5.381 9 C 0.422 3.578 10 O -0.372 6.372 11 C -0.242 4.242 12 N -0.338 5.338 13 S 0.429 5.571 14 N -0.474 5.474 15 C 0.167 3.833 16 O -0.566 6.566 17 C -0.091 4.091 18 C -0.072 4.072 19 C -0.116 4.116 20 C -0.055 4.055 21 C 0.237 3.763 22 C -0.088 4.088 23 O -0.397 6.397 24 O -0.393 6.393 25 C 0.006 3.994 26 H 0.244 0.756 27 H 0.095 0.905 28 H 0.101 0.899 29 H 0.115 0.885 30 H 0.116 0.884 31 H 0.109 0.891 32 H 0.097 0.903 33 H 0.107 0.893 34 H 0.175 0.825 35 H 0.189 0.811 36 H 0.195 0.805 37 H 0.187 0.813 38 H 0.095 0.905 39 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges -1.190 5.624 14.643 15.731 hybrid contribution -0.177 -2.185 0.611 2.275 sum -1.367 3.439 15.253 15.696 Atomic orbital electron populations 1.90808 1.12947 1.87263 1.50296 1.17609 0.86890 0.83062 0.77087 1.45652 1.11020 1.04781 1.73261 1.21664 0.94371 0.81213 1.03206 1.22938 0.93395 0.94835 0.87348 1.23483 0.98967 0.94889 1.01133 1.22791 0.95822 0.83260 0.99167 1.49658 1.61838 1.08757 1.17837 1.16599 0.76295 0.84951 0.80000 1.90748 1.55485 1.12737 1.78214 1.22776 1.11993 0.88169 1.01299 1.72197 1.18134 1.20633 1.22855 1.81534 1.49317 1.19271 1.06969 1.77560 1.41949 0.97965 1.29900 1.20853 0.84455 0.93792 0.84209 1.93941 1.73839 1.01587 1.87234 1.19787 0.93069 0.90917 1.05329 1.21744 0.92694 0.99838 0.92916 1.21035 1.01792 0.88394 1.00385 1.23462 0.86441 0.98200 0.97427 1.30396 0.79744 0.58679 1.07453 1.21525 1.05080 0.85459 0.96755 1.93530 1.21300 1.24911 1.99989 1.94952 1.19080 1.28075 1.97213 1.20707 0.92905 0.84454 1.01329 0.75557 0.90464 0.89862 0.88528 0.88445 0.89071 0.90277 0.89281 0.82482 0.81137 0.80499 0.81254 0.90537 0.90931 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 87. 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 -9.23 16.35 5.32 0.09 -9.14 16 2 C 0.57 8.28 7.77 -12.32 -0.10 8.18 16 3 N -0.70 -9.14 4.12 -61.25 -0.25 -9.39 16 4 C 0.12 1.42 5.36 -4.04 -0.02 1.40 16 5 C 0.12 1.24 4.07 -72.39 -0.29 0.94 16 6 C -0.15 -1.19 8.03 -26.22 -0.21 -1.40 16 7 C 0.11 1.30 7.61 -8.51 -0.06 1.24 16 8 N -0.64 -9.86 3.57 -178.70 -0.64 -10.50 16 9 C 0.64 13.74 7.96 -12.48 -0.10 13.64 16 10 O -0.50 -11.82 13.61 -13.00 -0.18 -11.99 16 11 C -0.05 -1.25 6.69 -83.92 -0.56 -1.81 16 12 N -0.49 -10.48 9.45 24.02 0.23 -10.26 16 13 S 0.39 8.24 24.20 -107.50 -2.60 5.64 16 14 N -0.60 -16.60 12.18 28.49 0.35 -16.26 16 15 C 0.38 11.44 8.19 -17.49 -0.14 11.29 16 16 O -0.66 -22.73 17.64 -37.39 -0.66 -23.39 16 17 C -0.09 -1.11 5.87 -104.97 -0.62 -1.72 16 18 C -0.05 -0.56 9.54 -39.09 -0.37 -0.93 16 19 C -0.10 -0.89 10.02 -39.68 -0.40 -1.29 16 20 C -0.05 -0.61 6.31 -104.21 -0.66 -1.27 16 21 C 0.25 3.43 10.26 -38.85 -0.40 3.03 16 22 C -0.07 -0.90 9.64 -38.92 -0.38 -1.28 16 23 O -0.56 -10.07 18.54 -56.57 -1.05 -11.12 16 24 O -0.45 -7.79 15.05 -56.57 -0.85 -8.64 16 25 C 0.09 1.06 7.74 35.95 0.28 1.34 16 26 H 0.41 5.06 5.38 -40.82 -0.22 4.84 16 27 H 0.08 1.13 8.14 -51.93 -0.42 0.70 16 28 H 0.08 0.81 8.14 -51.93 -0.42 0.38 16 29 H 0.10 0.78 8.14 -51.93 -0.42 0.36 16 30 H 0.10 0.82 8.12 -51.93 -0.42 0.40 16 31 H 0.09 0.47 8.14 -51.93 -0.42 0.05 16 32 H 0.08 0.79 8.14 -51.93 -0.42 0.36 16 33 H 0.09 1.16 7.29 -51.93 -0.38 0.78 16 34 H 0.16 1.45 6.39 -52.48 -0.34 1.12 16 35 H 0.17 1.00 8.06 -52.49 -0.42 0.58 16 36 H 0.18 2.31 7.65 -52.49 -0.40 1.91 16 37 H 0.35 5.01 9.30 45.56 0.42 5.43 16 38 H 0.08 0.83 8.14 -51.93 -0.42 0.41 16 39 H 0.07 0.71 8.14 -51.93 -0.42 0.29 16 LS Contribution 358.95 15.07 5.41 5.41 Total: -1.00 -41.75 358.95 -8.91 -50.66 By element: Atomic # 1 Polarization: 22.34 SS G_CDS: -4.72 Total: 17.62 kcal Atomic # 6 Polarization: 35.39 SS G_CDS: -4.03 Total: 31.36 kcal Atomic # 7 Polarization: -46.09 SS G_CDS: -0.32 Total: -46.40 kcal Atomic # 8 Polarization: -61.63 SS G_CDS: -2.65 Total: -64.28 kcal Atomic # 16 Polarization: 8.24 SS G_CDS: -2.60 Total: 5.64 kcal Total LS contribution 5.41 Total: 5.41 kcal Total: -41.75 -8.91 -50.66 kcal The number of atoms in the molecule is 39 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. REAL300032628348.mol2 40 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 157.118 kcal (2) G-P(sol) polarization free energy of solvation -41.751 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 115.368 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.906 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.656 kcal (6) G-S(sol) free energy of system = (1) + (5) 106.462 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.03 seconds