Wall clock time and date at job start Mon Jan 13 2020 17:49:30 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 1.21540 * 1 3 3 N 1.34776 * 119.99756 * 2 1 4 4 C 1.39846 * 119.99970 * 355.37202 * 3 2 1 5 5 C 1.38946 * 120.01552 * 214.82760 * 4 3 2 6 6 C 1.38204 * 120.16133 * 179.74147 * 5 4 3 7 7 C 1.38062 * 120.19386 * 0.51092 * 6 5 4 8 8 C 1.39353 * 120.02466 * 359.77324 * 7 6 5 9 9 C 1.48492 * 120.07544 * 179.97438 * 8 7 6 10 10 N 1.32846 * 126.65683 * 179.70997 * 9 8 7 11 11 N 1.28934 * 107.55139 * 179.83300 * 10 9 8 12 12 N 1.28737 * 109.10494 * 0.42447 * 11 10 9 13 13 N 1.28927 * 109.10585 * 359.73848 * 12 11 10 14 14 C 1.38720 * 120.01599 * 35.10687 * 4 3 2 15 15 C 1.48051 * 120.00333 * 179.97438 * 2 1 3 16 16 C 1.39551 * 120.02182 * 0.02562 * 15 2 1 17 17 C 1.37869 * 119.97460 * 180.02562 * 16 15 2 18 18 C 1.39342 * 120.02327 * 359.97438 * 17 16 15 19 Xx 1.57004 * 119.97579 * 179.97438 * 18 17 16 20 19 O 1.41998 * 120.00118 * 359.97438 * 19 18 17 21 20 O 1.41997 * 120.00070 * 180.02562 * 19 18 17 22 21 C 1.39345 * 120.05111 * 0.25904 * 18 17 16 23 22 C 1.37869 * 120.02043 * 359.48198 * 22 18 17 24 23 H 0.96996 * 119.99973 * 175.36588 * 3 2 1 25 24 H 1.08004 * 119.91852 * 0.02562 * 5 4 3 26 25 H 1.07997 * 119.90315 * 180.25848 * 6 5 4 27 26 H 1.08000 * 119.98523 * 179.74443 * 7 6 5 28 27 H 1.08001 * 120.10145 * 0.02562 * 14 4 3 29 28 H 1.07997 * 120.01273 * 359.97438 * 16 15 2 30 29 H 1.07997 * 119.98615 * 179.97438 * 17 16 15 31 30 H 0.96698 * 114.00736 * 180.02562 * 20 19 18 32 31 H 0.96700 * 114.00259 * 179.97438 * 21 19 18 33 32 H 1.07995 * 119.99038 * 179.72238 * 22 18 17 34 33 H 1.08004 * 120.01325 * 180.25252 * 23 22 18 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 1.2154 0.0000 0.0000 3 7 1.8892 1.1672 0.0000 4 6 1.1934 2.3763 -0.0977 5 6 1.7494 3.4442 -0.7913 6 6 1.0620 4.6387 -0.8943 7 6 -0.1760 4.7809 -0.2998 8 6 -0.7385 3.7170 0.4027 9 6 -2.0696 3.8689 1.0430 10 7 -2.7268 2.9450 1.7352 11 7 -3.8387 3.4687 2.1249 12 7 -3.9066 4.6807 1.6962 13 7 -2.8369 4.9533 1.0301 14 6 -0.0498 2.5120 0.5027 15 6 1.9557 -1.2821 0.0006 16 6 1.2585 -2.4910 0.0006 17 6 1.9489 -3.6843 0.0016 18 6 3.3423 -3.6837 0.0022 19 8 3.4175 -6.2731 0.0057 20 8 5.5474 -5.0433 0.0051 21 6 4.0396 -2.4772 0.0071 22 6 3.3512 -1.2827 0.0006 23 1 2.8568 1.1686 0.0679 24 1 2.7191 3.3390 -1.2550 25 1 1.4963 5.4647 -1.4380 26 1 -0.7083 5.7173 -0.3790 27 1 -0.4818 1.6849 1.0465 28 1 0.1785 -2.4917 0.0006 29 1 1.4095 -4.6200 0.0021 30 1 3.9858 -7.0555 0.0071 31 1 5.9408 -5.9266 0.0066 32 1 5.1195 -2.4779 0.0120 33 1 3.8917 -0.3477 0.0003 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300019647729.mol2 34 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 17:49:30 Heat of formation + Delta-G solvation = 195.533791 kcal Electronic energy + Delta-G solvation = -23540.460297 eV Core-core repulsion = 19610.974650 eV Total energy + Delta-G solvation = -3929.485647 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.100 amu Computer time = 0.72 seconds Orbital eigenvalues (eV) -41.25014 -41.06509 -39.60525 -38.06557 -35.12012 -32.42658 -32.32529 -31.96894 -31.72760 -31.58956 -30.72035 -29.28037 -28.26583 -24.61395 -23.71691 -23.10737 -22.38261 -20.97897 -20.19762 -19.94382 -18.68173 -17.20255 -16.37349 -15.86316 -15.77158 -15.61818 -15.45590 -14.87811 -14.70964 -14.34904 -14.23219 -14.16954 -14.14921 -13.87102 -13.66073 -13.19174 -12.52383 -12.25745 -12.09638 -11.47978 -11.23292 -10.54291 -10.50525 -10.38936 -10.28898 -10.28418 -10.19139 -10.00266 -9.22923 -9.08180 -9.03622 -8.47646 -8.45979 -8.06759 -7.27034 -5.58117 -2.38171 -0.39816 0.08573 1.45626 1.70344 2.07750 2.54997 2.90649 3.45814 3.65753 3.76646 3.87162 3.95073 4.07264 4.44720 4.56495 4.81726 4.88228 4.92501 5.04621 5.11074 5.21118 5.27617 5.39739 5.43348 5.60997 5.74647 5.91050 6.25712 6.40029 6.50154 6.74187 6.89450 7.11297 7.19227 7.30626 7.37441 7.53791 7.77088 7.86075 7.91686 8.45762 11.22622 Molecular weight = 297.10amu Principal moments of inertia in cm(-1) A = 0.024398 B = 0.003173 C = 0.002847 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1147.372438 B = 8821.051302 C = 9833.647541 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.484 6.484 2 C 0.552 3.448 3 N -0.660 5.660 4 C 0.126 3.874 5 C -0.155 4.155 6 C -0.105 4.105 7 C -0.111 4.111 8 C 0.064 3.936 9 C 0.077 3.923 10 N -0.364 5.364 11 N -0.191 5.191 12 N -0.191 5.191 13 N -0.370 5.370 14 C -0.100 4.100 15 C -0.116 4.116 16 C -0.014 4.014 17 C -0.111 4.111 18 C 0.339 3.661 19 O -0.664 6.664 20 O -0.672 6.672 21 C -0.113 4.113 22 C -0.046 4.046 23 H 0.406 0.594 24 H 0.120 0.880 25 H 0.125 0.875 26 H 0.131 0.869 27 H 0.147 0.853 28 H 0.183 0.817 29 H 0.181 0.819 30 H 0.335 0.665 31 H 0.334 0.666 32 H 0.179 0.821 33 H 0.169 0.831 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.421 -9.263 -6.470 22.469 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 -0.357 6.357 2 C 0.338 3.662 3 N -0.305 5.305 4 C 0.033 3.967 5 C -0.176 4.176 6 C -0.123 4.123 7 C -0.132 4.132 8 C 0.060 3.940 9 C -0.200 4.200 10 N -0.230 5.230 11 N -0.182 5.182 12 N -0.182 5.182 13 N -0.236 5.236 14 C -0.122 4.122 15 C -0.120 4.120 16 C -0.033 4.033 17 C -0.129 4.129 18 C 0.328 3.672 19 O -0.493 6.493 20 O -0.501 6.501 21 C -0.131 4.131 22 C -0.065 4.065 23 H 0.243 0.757 24 H 0.138 0.862 25 H 0.143 0.857 26 H 0.149 0.851 27 H 0.165 0.835 28 H 0.200 0.800 29 H 0.198 0.802 30 H 0.170 0.830 31 H 0.169 0.831 32 H 0.196 0.804 33 H 0.186 0.814 Dipole moment (debyes) X Y Z Total from point charges 16.725 -7.900 -5.968 19.436 hybrid contribution 2.493 -2.123 -0.337 3.292 sum 19.218 -10.023 -6.305 22.573 Atomic orbital electron populations 1.90969 1.12514 1.86444 1.45795 1.17954 0.87444 0.82910 0.77920 1.43144 1.10324 1.04278 1.72793 1.17434 0.94095 0.84971 1.00163 1.20698 1.01178 0.93663 1.02099 1.20768 0.94742 0.96840 0.99997 1.21277 0.95233 0.99225 0.97451 1.17522 0.89884 0.92559 0.94071 1.23683 0.97976 0.91120 1.07221 1.74897 1.03130 1.29453 1.15481 1.77952 1.13724 1.04157 1.22356 1.77934 1.16639 1.10754 1.12826 1.74842 1.01665 1.26597 1.20452 1.21284 0.93568 0.98252 0.99106 1.20475 0.93693 0.95013 1.02769 1.21458 1.01912 0.86246 0.93667 1.21679 0.89385 1.01132 1.00707 1.28803 0.80412 0.55083 1.02919 1.93495 1.29235 1.26624 1.99984 1.93485 1.32118 1.24523 1.99984 1.21531 1.05078 0.85398 1.01076 1.21386 0.92375 0.95542 0.97154 0.75686 0.86203 0.85706 0.85087 0.83516 0.79960 0.80217 0.82990 0.83079 0.80364 0.81422 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.48 -7.84 13.77 5.33 0.07 -7.77 16 2 C 0.55 6.08 7.62 -12.24 -0.09 5.99 16 3 N -0.66 -6.47 5.28 -10.69 -0.06 -6.53 16 4 C 0.13 1.80 6.29 -83.76 -0.53 1.27 16 5 C -0.16 -1.91 9.96 -39.33 -0.39 -2.30 16 6 C -0.10 -1.46 10.03 -39.66 -0.40 -1.86 16 7 C -0.11 -2.07 9.70 -39.23 -0.38 -2.45 16 8 C 0.06 1.43 5.87 -104.92 -0.62 0.82 16 9 C 0.08 2.19 7.93 -156.44 -1.24 0.95 16 10 N -0.36 -11.09 12.15 32.14 0.39 -10.70 16 11 N -0.19 -6.06 13.46 60.35 0.81 -5.25 16 12 N -0.19 -6.02 13.46 60.35 0.81 -5.21 16 13 N -0.37 -11.09 12.15 32.14 0.39 -10.70 16 14 C -0.10 -1.97 8.34 -39.06 -0.33 -2.29 16 15 C -0.12 -0.80 5.88 -104.90 -0.62 -1.41 16 16 C -0.01 -0.09 9.58 -39.23 -0.38 -0.47 16 17 C -0.11 -0.75 9.74 -39.31 -0.38 -1.13 16 18 C 0.34 2.85 9.79 -38.76 -0.38 2.47 16 19 O -0.66 -9.82 17.23 -57.73 -0.99 -10.82 16 20 O -0.67 -9.71 17.23 -57.73 -0.99 -10.70 16 21 C -0.11 -0.61 9.74 -39.30 -0.38 -0.99 16 22 C -0.05 -0.18 9.53 -39.23 -0.37 -0.55 16 23 H 0.41 2.03 6.86 -40.82 -0.28 1.75 16 24 H 0.12 1.00 8.06 -52.48 -0.42 0.57 16 25 H 0.13 1.33 8.06 -52.49 -0.42 0.90 16 26 H 0.13 2.49 7.88 -52.49 -0.41 2.08 16 27 H 0.15 3.22 6.04 -52.49 -0.32 2.90 16 28 H 0.18 1.16 7.64 -52.49 -0.40 0.75 16 29 H 0.18 1.16 7.75 -52.49 -0.41 0.75 16 30 H 0.33 4.00 8.90 45.56 0.41 4.41 16 31 H 0.33 3.93 8.90 45.56 0.41 4.34 16 32 H 0.18 0.84 7.75 -52.49 -0.41 0.43 16 33 H 0.17 0.06 6.40 -52.48 -0.34 -0.27 16 LS Contribution 308.95 15.07 4.66 4.66 Total: -1.00 -42.40 308.95 -3.99 -46.39 By element: Atomic # 1 Polarization: 21.20 SS G_CDS: -2.60 Total: 18.61 kcal Atomic # 6 Polarization: 4.52 SS G_CDS: -6.48 Total: -1.97 kcal Atomic # 7 Polarization: -40.74 SS G_CDS: 2.35 Total: -38.39 kcal Atomic # 8 Polarization: -27.38 SS G_CDS: -1.92 Total: -29.29 kcal Total LS contribution 4.66 Total: 4.66 kcal Total: -42.40 -3.99 -46.39 kcal The number of atoms in the molecule is 33 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. REAL300019647729.mol2 34 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 241.920 kcal (2) G-P(sol) polarization free energy of solvation -42.395 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 199.525 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.991 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.386 kcal (6) G-S(sol) free energy of system = (1) + (5) 195.534 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.72 seconds