Wall clock time and date at job start Mon Jan 13 2020 17:57:27 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 1.21569 * 1 3 3 N 1.34773 * 120.00356 * 2 1 4 4 C 1.39767 * 119.99448 * 354.71152 * 3 2 1 5 5 C 1.38981 * 119.95933 * 326.39426 * 4 3 2 6 6 C 1.37875 * 120.04138 * 179.72227 * 5 4 3 7 7 C 1.39354 * 119.95911 * 0.55231 * 6 5 4 8 8 C 1.48443 * 120.04617 * 179.74490 * 7 6 5 9 9 N 1.32867 * 126.66028 * 179.66616 * 8 7 6 10 10 N 1.28929 * 107.54777 * 179.83463 * 9 8 7 11 11 N 1.28738 * 109.11169 * 0.43727 * 10 9 8 12 12 N 1.28931 * 109.11108 * 359.72181 * 11 10 9 13 13 C 1.39356 * 119.90914 * 359.72496 * 7 6 5 14 14 C 1.37875 * 119.95583 * 359.97438 * 13 7 6 15 15 C 1.47760 * 119.99897 * 180.02562 * 2 1 3 16 16 C 1.39306 * 120.09543 * 180.02562 * 15 2 1 17 17 C 1.39144 * 119.74046 * 179.97438 * 16 15 2 18 Xx 1.57004 * 120.03334 * 179.97438 * 17 16 15 19 18 O 1.41996 * 119.99514 * 359.97438 * 18 17 16 20 19 O 1.41993 * 120.00290 * 179.71812 * 18 17 16 21 20 C 1.39561 * 119.93761 * 0.24554 * 17 16 15 22 21 C 1.38007 * 120.19525 * 359.51434 * 21 17 16 23 22 C 1.38278 * 120.25719 * 0.47102 * 22 21 17 24 23 Cl 1.73600 * 119.96827 * 179.76407 * 23 22 21 25 24 H 0.96998 * 120.00733 * 174.71749 * 3 2 1 26 25 H 1.07996 * 119.97795 * 359.97438 * 5 4 3 27 26 H 1.08007 * 120.02167 * 180.27540 * 6 5 4 28 27 H 1.07999 * 120.01722 * 179.97438 * 13 7 6 29 28 H 1.07999 * 119.97947 * 179.97438 * 14 13 7 30 29 H 1.07998 * 120.13294 * 359.97438 * 16 15 2 31 30 H 0.96708 * 114.00281 * 179.97438 * 19 18 17 32 31 H 0.96695 * 114.00157 * 179.97438 * 20 18 17 33 32 H 1.07993 * 119.89916 * 179.74672 * 21 17 16 34 33 H 1.07993 * 119.87113 * 180.23141 * 22 21 17 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 1.2157 0.0000 0.0000 3 7 1.8896 1.1671 0.0000 4 6 1.1952 2.3749 -0.1116 5 6 0.0369 2.4415 -0.8768 6 6 -0.6526 3.6307 -0.9834 7 6 -0.1811 4.7692 -0.3326 8 6 -0.9188 6.0519 -0.4506 9 7 -0.5935 7.2091 0.1153 10 7 -1.4820 8.0758 -0.2336 11 7 -2.3550 7.5044 -0.9877 12 7 -2.0358 6.2643 -1.1381 13 6 0.9837 4.7018 0.4295 14 6 1.6669 3.5092 0.5387 15 6 1.9545 -1.2797 -0.0006 16 6 3.3475 -1.2820 0.0000 17 6 4.0358 -2.4913 0.0000 18 8 6.3240 -1.2771 -0.0006 19 8 6.3074 -3.7364 0.0060 20 6 3.3291 -3.6948 -0.0058 21 6 1.9491 -3.6895 -0.0013 22 6 1.2570 -2.4924 -0.0010 23 17 -0.4790 -2.4944 -0.0016 24 1 2.8565 1.1690 0.0773 25 1 -0.3255 1.5601 -1.3849 26 1 -1.5551 3.6809 -1.5745 27 1 1.3508 5.5831 0.9342 28 1 2.5698 3.4566 1.1288 29 1 3.8913 -0.3489 0.0004 30 1 7.2851 -1.3846 -0.0002 31 1 7.2697 -3.6419 0.0051 32 1 3.8639 -4.6330 -0.0099 33 1 1.4076 -4.6239 -0.0020 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019667263.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 17:57:27 Heat of formation + Delta-G solvation = 200.183138 kcal Electronic energy + Delta-G solvation = -25614.033386 eV Core-core repulsion = 21324.949558 eV Total energy + Delta-G solvation = -4289.083828 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.061 amu Computer time = 0.84 seconds Orbital eigenvalues (eV) -41.38024 -41.09080 -39.77015 -38.11531 -37.24441 -35.14440 -32.93819 -32.52381 -31.93115 -31.38369 -30.92972 -30.76967 -30.36713 -27.93844 -25.26262 -23.73402 -22.82541 -22.43768 -20.97754 -20.23750 -19.78637 -18.87076 -17.60044 -17.38351 -16.44025 -15.93790 -15.65531 -15.62740 -15.12460 -14.81694 -14.49306 -14.36221 -14.17701 -14.08821 -13.91438 -13.70267 -13.12036 -12.93827 -12.52725 -12.48257 -12.46725 -11.97463 -11.48234 -11.04307 -10.67512 -10.58378 -10.51280 -10.44851 -10.26031 -10.01865 -9.98651 -9.37439 -9.04393 -8.65490 -8.55162 -8.48893 -8.46711 -7.11096 -5.72933 -2.60397 -0.60162 -0.30953 1.21146 1.38013 1.81896 1.88028 2.43010 2.67168 3.21598 3.38391 3.56976 3.72438 3.89017 4.20307 4.35994 4.44106 4.46361 4.72785 4.83328 4.96686 5.03386 5.18496 5.28738 5.31102 5.59779 5.74861 5.91815 6.35198 6.45875 6.49736 6.69553 6.87110 7.02500 7.07215 7.21019 7.30095 7.54878 7.64504 7.85688 7.92440 8.45295 11.22138 Molecular weight = 331.06amu Principal moments of inertia in cm(-1) A = 0.017743 B = 0.002775 C = 0.002432 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1577.702818 B =10085.933459 C =11512.679595 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.475 6.475 2 C 0.554 3.446 3 N -0.656 5.656 4 C 0.112 3.888 5 C -0.113 4.113 6 C -0.086 4.086 7 C 0.043 3.957 8 C 0.079 3.921 9 N -0.371 5.371 10 N -0.191 5.191 11 N -0.190 5.190 12 N -0.370 5.370 13 C -0.087 4.087 14 C -0.136 4.136 15 C -0.084 4.084 16 C -0.070 4.070 17 C 0.305 3.695 18 O -0.646 6.646 19 O -0.658 6.658 20 C -0.072 4.072 21 C -0.076 4.076 22 C 0.013 3.987 23 Cl 0.019 6.981 24 H 0.407 0.593 25 H 0.132 0.868 26 H 0.134 0.866 27 H 0.135 0.865 28 H 0.124 0.876 29 H 0.181 0.819 30 H 0.340 0.660 31 H 0.337 0.663 32 H 0.184 0.816 33 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.084 -28.523 1.728 30.650 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 -0.348 6.348 2 C 0.340 3.660 3 N -0.301 5.301 4 C 0.020 3.980 5 C -0.133 4.133 6 C -0.107 4.107 7 C 0.039 3.961 8 C -0.199 4.199 9 N -0.236 5.236 10 N -0.182 5.182 11 N -0.182 5.182 12 N -0.235 5.235 13 C -0.108 4.108 14 C -0.156 4.156 15 C -0.089 4.089 16 C -0.089 4.089 17 C 0.293 3.707 18 O -0.475 6.475 19 O -0.487 6.487 20 C -0.090 4.090 21 C -0.094 4.094 22 C -0.015 4.015 23 Cl 0.049 6.951 24 H 0.244 0.756 25 H 0.149 0.851 26 H 0.152 0.848 27 H 0.152 0.848 28 H 0.141 0.859 29 H 0.198 0.802 30 H 0.176 0.824 31 H 0.173 0.827 32 H 0.201 0.799 33 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges 7.974 -27.502 1.622 28.680 hybrid contribution 3.222 -0.737 0.147 3.309 sum 11.196 -28.239 1.769 30.429 Atomic orbital electron populations 1.90987 1.11723 1.85923 1.46180 1.17584 0.87328 0.82572 0.78563 1.43208 1.10591 1.04344 1.71974 1.17519 0.95870 0.84284 1.00374 1.20891 0.95180 0.98364 0.98852 1.21096 0.99864 0.90794 0.98967 1.17708 0.92923 0.89803 0.95651 1.23731 0.97297 0.94396 1.04432 1.74851 1.24914 0.99060 1.24818 1.77933 1.01047 1.25349 1.13835 1.77939 1.23239 0.99905 1.17068 1.74861 1.13657 1.11571 1.23450 1.21000 0.94199 0.97312 0.98240 1.20675 1.01669 0.92118 1.01172 1.19745 0.88370 0.94955 1.05815 1.21624 0.89977 1.00013 0.97268 1.28519 0.44648 0.92435 1.05110 1.93474 1.23570 1.30507 1.99985 1.93479 1.23309 1.31936 1.99984 1.21729 0.90766 0.99620 0.96908 1.21158 0.88970 0.98738 1.00529 1.21498 0.89761 0.92883 0.97395 1.98515 1.02779 1.98583 1.95235 0.75574 0.85055 0.84842 0.84754 0.85851 0.80245 0.82442 0.82713 0.79866 0.80017 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -6.30 11.64 5.30 0.06 -6.24 16 2 C 0.55 5.66 7.49 -12.37 -0.09 5.57 16 3 N -0.66 -6.63 5.28 -10.72 -0.06 -6.68 16 4 C 0.11 1.59 6.27 -83.69 -0.53 1.07 16 5 C -0.11 -1.84 8.63 -39.44 -0.34 -2.18 16 6 C -0.09 -1.70 9.69 -39.30 -0.38 -2.08 16 7 C 0.04 0.97 5.88 -104.86 -0.62 0.35 16 8 C 0.08 2.22 7.93 -156.43 -1.24 0.98 16 9 N -0.37 -11.11 12.15 32.14 0.39 -10.72 16 10 N -0.19 -6.01 13.45 60.35 0.81 -5.20 16 11 N -0.19 -6.02 13.45 60.35 0.81 -5.21 16 12 N -0.37 -11.15 12.15 32.14 0.39 -10.76 16 13 C -0.09 -1.63 9.69 -39.30 -0.38 -2.01 16 14 C -0.14 -2.00 9.95 -39.44 -0.39 -2.39 16 15 C -0.08 -0.58 5.87 -104.98 -0.62 -1.20 16 16 C -0.07 -0.43 9.24 -38.85 -0.36 -0.79 16 17 C 0.31 2.15 9.79 -38.75 -0.38 1.77 16 18 O -0.65 -8.38 17.23 -57.73 -0.99 -9.37 16 19 O -0.66 -8.30 17.23 -57.73 -0.99 -9.30 16 20 C -0.07 -0.29 9.74 -39.17 -0.38 -0.67 16 21 C -0.08 -0.21 9.80 -39.65 -0.39 -0.60 16 22 C 0.01 0.08 6.36 -38.94 -0.25 -0.17 16 23 Cl 0.02 0.15 26.00 -51.86 -1.35 -1.20 16 24 H 0.41 2.81 6.86 -40.82 -0.28 2.53 16 25 H 0.13 2.01 6.42 -52.49 -0.34 1.67 16 26 H 0.13 2.70 7.88 -52.48 -0.41 2.29 16 27 H 0.13 2.56 7.88 -52.49 -0.41 2.15 16 28 H 0.12 1.39 8.06 -52.49 -0.42 0.96 16 29 H 0.18 0.98 6.12 -52.49 -0.32 0.66 16 30 H 0.34 3.47 8.90 45.56 0.41 3.88 16 31 H 0.34 3.37 8.90 45.56 0.41 3.78 16 32 H 0.18 0.53 7.76 -52.49 -0.41 0.13 16 33 H 0.18 -0.07 8.06 -52.49 -0.42 -0.49 16 LS Contribution 321.77 15.07 4.85 4.85 Total: -1.00 -40.01 321.77 -4.63 -44.64 By element: Atomic # 1 Polarization: 19.76 SS G_CDS: -2.21 Total: 17.55 kcal Atomic # 6 Polarization: 3.98 SS G_CDS: -6.34 Total: -2.36 kcal Atomic # 7 Polarization: -40.92 SS G_CDS: 2.35 Total: -38.57 kcal Atomic # 8 Polarization: -22.98 SS G_CDS: -1.93 Total: -24.91 kcal Atomic # 17 Polarization: 0.15 SS G_CDS: -1.35 Total: -1.20 kcal Total LS contribution 4.85 Total: 4.85 kcal Total: -40.01 -4.63 -44.64 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. REAL300019667263.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 244.823 kcal (2) G-P(sol) polarization free energy of solvation -40.012 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 204.811 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.627 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.640 kcal (6) G-S(sol) free energy of system = (1) + (5) 200.183 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.84 seconds