Wall clock time and date at job start Mon Jan 13 2020 22:17:15 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 1.21918 * 1 3 3 O 1.21921 * 120.00356 * 2 1 4 4 C 1.50701 * 119.99808 * 179.97438 * 2 1 3 5 5 O 1.42898 * 109.47385 * 0.02562 * 4 2 1 6 6 C 1.35910 * 117.00093 * 179.97438 * 5 4 2 7 7 C 1.38811 * 119.98472 * 359.72569 * 6 5 4 8 8 C 1.38286 * 120.23707 * 179.72044 * 7 6 5 9 9 C 1.37969 * 120.20871 * 0.55581 * 8 7 6 10 10 C 1.39610 * 119.96033 * 359.72006 * 9 8 7 11 11 C 1.47856 * 120.11221 * 180.02562 * 10 9 8 12 12 O 1.21548 * 120.00286 * 41.69773 * 11 10 9 13 13 N 1.34777 * 119.99758 * 221.69623 * 11 10 9 14 14 C 1.46928 * 120.63081 * 5.57322 * 13 11 10 15 15 C 1.53630 * 108.54177 * 126.36748 * 14 13 11 16 16 C 1.53042 * 109.23979 * 54.85474 * 15 14 13 17 17 C 1.53003 * 109.45853 * 178.48639 * 16 15 14 18 Xx 1.57001 * 109.47389 * 295.07269 * 17 16 15 19 18 O 1.41995 * 119.99940 * 359.97438 * 18 17 16 20 19 O 1.41996 * 120.00025 * 179.97438 * 18 17 16 21 20 C 1.53032 * 109.54164 * 298.51296 * 16 15 14 22 21 C 1.46925 * 120.62860 * 185.85139 * 13 11 10 23 22 C 1.38500 * 119.98483 * 179.97438 * 6 5 4 24 23 H 1.09005 * 109.47020 * 240.00031 * 4 2 1 25 24 H 1.09004 * 109.47058 * 120.00476 * 4 2 1 26 25 H 1.07997 * 119.88062 * 359.97438 * 7 6 5 27 26 H 1.08001 * 119.90028 * 180.25087 * 8 7 6 28 27 H 1.07997 * 120.01715 * 179.74561 * 9 8 7 29 28 H 1.08995 * 109.58496 * 246.20313 * 14 13 11 30 29 H 1.08996 * 109.58364 * 6.62978 * 14 13 11 31 30 H 1.09000 * 109.63343 * 294.86850 * 15 14 13 32 31 H 1.08995 * 109.42831 * 174.72730 * 15 14 13 33 32 H 1.09004 * 109.44503 * 58.52937 * 16 15 14 34 33 H 1.09005 * 109.46845 * 55.07082 * 17 16 15 35 34 H 1.09003 * 109.47229 * 175.06944 * 17 16 15 36 35 H 0.96695 * 114.00429 * 180.02562 * 19 18 17 37 36 H 0.96699 * 114.00125 * 180.02562 * 20 18 17 38 37 H 1.09004 * 109.49564 * 301.40994 * 21 16 15 39 38 H 1.09005 * 109.50001 * 181.31951 * 21 16 15 40 39 H 1.08997 * 109.59286 * 353.37920 * 22 13 11 41 40 H 1.09009 * 109.58212 * 113.65927 * 22 13 11 42 41 H 1.08003 * 120.10223 * 359.97438 * 23 6 5 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9726 -1.3051 0.0006 5 8 1.0441 -2.3913 0.0005 6 6 1.5635 -3.6472 0.0004 7 6 2.9397 -3.8287 -0.0053 8 6 3.4739 -5.1042 0.0004 9 6 2.6423 -6.2051 0.0003 10 6 1.2569 -6.0324 0.0003 11 6 0.3626 -7.2099 0.0007 12 8 0.6209 -8.1690 0.7012 13 7 -0.7390 -7.2196 -0.7757 14 6 -1.0008 -6.1226 -1.7175 15 6 -1.2246 -6.7212 -3.1146 16 6 -2.3397 -7.7669 -3.0425 17 6 -2.5927 -8.3393 -4.4386 18 8 -3.3288 -5.8934 -4.8704 19 8 -3.4545 -7.4963 -6.7316 20 6 -1.9229 -8.8953 -2.0965 21 6 -1.7040 -8.3243 -0.6920 22 6 0.7196 -4.7453 0.0008 23 1 2.5993 -1.3625 0.8906 24 1 2.5994 -1.3633 -0.8894 25 1 3.5956 -2.9707 -0.0101 26 1 4.5455 -5.2391 0.0001 27 1 3.0629 -7.1999 0.0007 28 1 -1.8905 -5.5765 -1.4040 29 1 -0.1447 -5.4484 -1.7402 30 1 -0.3056 -7.1928 -3.4625 31 1 -1.5123 -5.9295 -3.8063 32 1 -3.2518 -7.2997 -2.6708 33 1 -1.6595 -8.7277 -4.8466 34 1 -3.3242 -9.1449 -4.3740 35 1 -3.6713 -5.2658 -5.5214 36 1 -3.7859 -6.7368 -7.2298 37 1 -0.9973 -9.3465 -2.4541 38 1 -2.7076 -9.6512 -2.0638 39 1 -1.3122 -9.1031 -0.0378 40 1 -2.6492 -7.9544 -0.2943 41 1 -0.3514 -4.6054 0.0016 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) 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 REAL300009850771.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 22:17:15 Heat of formation + Delta-G solvation = -84.982076 kcal Electronic energy + Delta-G solvation = -27696.411769 eV Core-core repulsion = 23390.474574 eV Total energy + Delta-G solvation = -4305.937195 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.149 amu Computer time = 1.42 seconds Orbital eigenvalues (eV) -40.94008 -39.56362 -38.28948 -37.31845 -36.25319 -34.60738 -32.38112 -32.23437 -31.75700 -31.23834 -30.85479 -30.00229 -28.60095 -27.05071 -24.63652 -24.04681 -22.79735 -22.17823 -21.13377 -19.72226 -18.30867 -17.90455 -16.92993 -16.18700 -15.93544 -15.84051 -15.57251 -15.35971 -15.28748 -14.98582 -14.68048 -14.33345 -14.10681 -13.96305 -13.77772 -13.61023 -13.52272 -13.16885 -13.08788 -13.06084 -12.72694 -12.32425 -12.09841 -11.87172 -11.82782 -11.69215 -11.42633 -11.29018 -10.87154 -10.38894 -10.08879 -9.92051 -9.84581 -9.12734 -8.91101 -8.82290 -7.95397 -7.83767 -7.70029 -7.32286 -5.21882 -1.64909 0.91964 1.52010 2.51757 2.62348 3.20628 3.54137 3.66565 3.71526 3.84676 3.89142 4.14105 4.30414 4.37204 4.60879 4.69261 4.79145 4.87198 4.93088 5.11675 5.15117 5.20151 5.20404 5.25678 5.28267 5.41572 5.47044 5.53333 5.68862 5.78643 5.90264 5.92365 6.14067 6.27037 6.34666 6.40946 6.43176 6.53576 6.75952 7.00180 7.62421 7.79999 7.85413 7.92117 10.30445 10.72380 Molecular weight = 309.15amu Principal moments of inertia in cm(-1) A = 0.011492 B = 0.004091 C = 0.003266 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2435.941772 B = 6841.886504 C = 8572.431685 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.670 6.670 2 C 0.501 3.499 3 O -0.686 6.686 4 C -0.008 4.008 5 O -0.278 6.278 6 C 0.137 3.863 7 C -0.193 4.193 8 C -0.083 4.083 9 C -0.120 4.120 10 C -0.099 4.099 11 C 0.573 3.427 12 O -0.536 6.536 13 N -0.613 5.613 14 C 0.095 3.905 15 C -0.138 4.138 16 C -0.146 4.146 17 C 0.382 3.618 18 O -0.695 6.695 19 O -0.741 6.741 20 C -0.115 4.115 21 C 0.118 3.882 22 C -0.133 4.133 23 H 0.061 0.939 24 H 0.061 0.939 25 H 0.134 0.866 26 H 0.129 0.871 27 H 0.127 0.873 28 H 0.080 0.920 29 H 0.108 0.892 30 H 0.071 0.929 31 H 0.118 0.882 32 H 0.125 0.875 33 H 0.137 0.863 34 H 0.137 0.863 35 H 0.331 0.669 36 H 0.327 0.673 37 H 0.085 0.915 38 H 0.093 0.907 39 H 0.107 0.893 40 H 0.078 0.922 41 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.817 -26.678 -4.204 27.068 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 -0.583 6.583 2 C 0.334 3.666 3 O -0.603 6.603 4 C -0.086 4.086 5 O -0.189 6.189 6 C 0.090 3.910 7 C -0.212 4.212 8 C -0.101 4.101 9 C -0.139 4.139 10 C -0.102 4.102 11 C 0.363 3.637 12 O -0.413 6.413 13 N -0.346 5.346 14 C -0.027 4.027 15 C -0.176 4.176 16 C -0.164 4.164 17 C 0.338 3.662 18 O -0.526 6.526 19 O -0.572 6.572 20 C -0.154 4.154 21 C -0.004 4.004 22 C -0.152 4.152 23 H 0.079 0.921 24 H 0.080 0.920 25 H 0.152 0.848 26 H 0.147 0.853 27 H 0.145 0.855 28 H 0.099 0.901 29 H 0.126 0.874 30 H 0.090 0.910 31 H 0.136 0.864 32 H 0.143 0.857 33 H 0.155 0.845 34 H 0.155 0.845 35 H 0.166 0.834 36 H 0.161 0.839 37 H 0.103 0.897 38 H 0.111 0.889 39 H 0.125 0.875 40 H 0.096 0.904 41 H 0.155 0.845 Dipole moment (debyes) X Y Z Total from point charges -1.578 -27.849 -2.906 28.045 hybrid contribution -0.124 1.071 -1.155 1.581 sum -1.703 -26.777 -4.061 27.137 Atomic orbital electron populations 1.90674 1.17395 1.89849 1.60381 1.17888 0.86695 0.84800 0.77189 1.90719 1.74161 1.31796 1.63605 1.24596 0.94467 0.89314 1.00212 1.86396 1.35843 1.10598 1.86103 1.19289 0.91657 0.86844 0.93261 1.21613 0.94525 0.98835 1.06178 1.20867 0.99764 0.91467 0.97977 1.20884 0.91340 0.99184 1.02534 1.19439 0.94022 0.91842 1.04913 1.18393 0.79928 0.86553 0.78862 1.90760 1.72923 1.35782 1.41844 1.48079 1.22665 1.23485 1.40395 1.22294 1.04156 0.88967 0.87242 1.22315 0.96522 0.99917 0.98805 1.22465 1.03929 0.99437 0.90598 1.31804 0.96569 0.62645 0.75134 1.93364 1.89766 1.34997 1.34424 1.93404 1.90488 1.31830 1.41445 1.22066 1.03171 0.95657 0.94456 1.21519 0.93244 0.90702 0.94941 1.20574 1.00215 0.89226 1.05198 0.92072 0.92040 0.84828 0.85338 0.85528 0.90134 0.87391 0.91049 0.86427 0.85720 0.84508 0.84523 0.83432 0.83874 0.89672 0.88886 0.87482 0.90350 0.84474 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 22. 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 -24.10 17.40 -26.62 -0.46 -24.56 16 2 C 0.50 16.44 8.13 36.01 0.29 16.74 16 3 O -0.69 -24.26 18.00 -20.23 -0.36 -24.62 16 4 C -0.01 -0.21 5.30 36.01 0.19 -0.02 16 5 O -0.28 -6.59 9.67 -39.31 -0.38 -6.97 16 6 C 0.14 2.54 6.68 -39.27 -0.26 2.27 16 7 C -0.19 -3.05 9.03 -39.35 -0.36 -3.40 16 8 C -0.08 -1.07 10.03 -39.66 -0.40 -1.47 16 9 C -0.12 -1.57 9.65 -39.17 -0.38 -1.94 16 10 C -0.10 -1.38 5.08 -104.99 -0.53 -1.91 16 11 C 0.57 7.34 7.30 -12.32 -0.09 7.25 16 12 O -0.54 -8.11 16.37 5.32 0.09 -8.02 16 13 N -0.61 -5.76 2.97 -173.61 -0.51 -6.27 16 14 C 0.10 0.90 4.96 -3.48 -0.02 0.88 16 15 C -0.14 -1.03 5.23 -26.38 -0.14 -1.17 16 16 C -0.15 -0.60 1.86 -90.58 -0.17 -0.77 16 17 C 0.38 1.29 9.01 37.16 0.33 1.62 16 18 O -0.69 -10.02 14.55 -57.73 -0.84 -10.86 16 19 O -0.74 -11.72 17.78 -57.73 -1.03 -12.74 16 20 C -0.12 -0.25 5.36 -26.62 -0.14 -0.40 16 21 C 0.12 0.70 6.44 -3.71 -0.02 0.68 16 22 C -0.13 -2.09 7.33 -39.02 -0.29 -2.38 16 23 H 0.06 1.38 7.67 -51.93 -0.40 0.98 16 24 H 0.06 1.38 7.64 -51.93 -0.40 0.98 16 25 H 0.13 2.05 6.28 -52.49 -0.33 1.72 16 26 H 0.13 1.28 8.06 -52.49 -0.42 0.86 16 27 H 0.13 1.45 8.06 -52.49 -0.42 1.03 16 28 H 0.08 0.78 8.13 -51.93 -0.42 0.36 16 29 H 0.11 1.23 4.80 -51.93 -0.25 0.98 16 30 H 0.07 0.46 8.14 -51.93 -0.42 0.04 16 31 H 0.12 1.23 5.86 -51.93 -0.30 0.93 16 32 H 0.12 0.66 8.03 -51.93 -0.42 0.25 16 33 H 0.14 0.05 8.14 -51.93 -0.42 -0.37 16 34 H 0.14 -0.09 8.14 -51.93 -0.42 -0.51 16 35 H 0.33 4.55 8.90 45.56 0.41 4.96 16 36 H 0.33 4.69 8.90 45.56 0.41 5.10 16 37 H 0.08 0.15 8.14 -51.93 -0.42 -0.27 16 38 H 0.09 -0.07 8.14 -51.93 -0.42 -0.50 16 39 H 0.11 0.73 7.00 -51.93 -0.36 0.37 16 40 H 0.08 0.40 8.14 -51.92 -0.42 -0.02 16 41 H 0.14 2.07 6.72 -52.48 -0.35 1.72 16 LS Contribution 343.03 15.07 5.17 5.17 Total: -1.00 -48.19 343.03 -6.11 -54.30 By element: Atomic # 1 Polarization: 24.39 SS G_CDS: -5.81 Total: 18.59 kcal Atomic # 6 Polarization: 17.96 SS G_CDS: -1.97 Total: 15.99 kcal Atomic # 7 Polarization: -5.76 SS G_CDS: -0.51 Total: -6.27 kcal Atomic # 8 Polarization: -84.79 SS G_CDS: -2.99 Total: -87.77 kcal Total LS contribution 5.17 Total: 5.17 kcal Total: -48.19 -6.11 -54.30 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. REAL300009850771.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 -30.678 kcal (2) G-P(sol) polarization free energy of solvation -48.192 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -78.870 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.112 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.304 kcal (6) G-S(sol) free energy of system = (1) + (5) -84.982 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.42 seconds