Wall clock time and date at job start Mon Jan 13 2020 22:37:29 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 1.21924 * 1 3 3 O 1.21921 * 119.99651 * 2 1 4 4 C 1.50701 * 120.00037 * 179.97438 * 2 1 3 5 5 C 1.54133 * 110.76969 * 115.81195 * 4 2 1 6 6 C 1.51206 * 103.98114 * 241.69285 * 5 4 2 7 7 C 1.46285 * 125.28218 * 179.97438 * 6 5 4 8 8 O 1.21715 * 119.99794 * 352.34991 * 7 6 5 9 9 N 1.34776 * 120.00147 * 172.34229 * 7 6 5 10 10 C 1.46926 * 120.63024 * 352.54350 * 9 7 6 11 11 C 1.53194 * 108.77374 * 233.62640 * 10 9 7 12 12 C 1.53034 * 109.31141 * 305.36111 * 11 10 9 13 13 C 1.53044 * 109.53819 * 61.36812 * 12 11 10 14 Xx 1.57000 * 109.49784 * 178.68247 * 13 12 11 15 14 O 1.42005 * 119.99731 * 149.99675 * 14 13 12 16 15 O 1.42002 * 120.00025 * 330.00093 * 14 13 12 17 16 C 1.46921 * 120.63013 * 172.55667 * 9 7 6 18 17 N 1.29439 * 109.43254 * 359.64959 * 6 5 4 19 18 N 1.39332 * 113.99542 * 0.22899 * 18 6 5 20 19 C 1.39607 * 125.54040 * 179.97438 * 19 18 6 21 20 C 1.38959 * 120.08048 * 179.75296 * 20 19 18 22 21 C 1.38089 * 119.92095 * 179.74470 * 21 20 19 23 22 C 1.38301 * 120.07476 * 0.53554 * 22 21 20 24 23 C 1.38295 * 120.16440 * 359.72366 * 23 22 21 25 24 C 1.38091 * 120.07797 * 0.02562 * 24 23 22 26 25 H 1.09001 * 110.51800 * 238.65726 * 4 2 1 27 26 H 1.08997 * 110.62836 * 123.01712 * 5 4 2 28 27 H 1.08997 * 110.42516 * 0.26074 * 5 4 2 29 28 H 1.09001 * 109.58645 * 353.40997 * 10 9 7 30 29 H 1.08993 * 109.59012 * 113.69347 * 10 9 7 31 30 H 1.08998 * 109.49494 * 185.40894 * 11 10 9 32 31 H 1.08994 * 109.49660 * 65.31511 * 11 10 9 33 32 H 1.08997 * 109.46480 * 301.34635 * 12 11 10 34 33 H 1.09003 * 109.46229 * 181.38748 * 12 11 10 35 34 H 1.09000 * 109.49913 * 58.61571 * 13 12 11 36 35 H 0.96699 * 113.99699 * 179.97438 * 15 14 13 37 36 H 0.96701 * 113.99463 * 180.02562 * 16 14 13 38 37 H 1.08996 * 109.59186 * 6.58997 * 17 9 7 39 38 H 1.09004 * 109.58876 * 246.15971 * 17 9 7 40 39 H 1.08010 * 120.04187 * 0.02562 * 21 20 19 41 40 H 1.08001 * 119.96451 * 180.25304 * 22 21 20 42 41 H 1.08008 * 119.91569 * 179.69696 * 23 22 21 43 42 H 1.07994 * 119.96361 * 180.02562 * 24 23 22 44 43 H 1.08001 * 120.04221 * 179.97438 * 25 24 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 6 2.7895 -1.4653 -1.2967 6 6 2.2082 -2.7020 -1.9440 7 6 2.6494 -3.2774 -3.2145 8 8 3.4547 -2.6813 -3.9055 9 7 2.1643 -4.4678 -3.6198 10 6 1.3206 -5.2751 -2.7280 11 6 1.9219 -6.6799 -2.6187 12 6 2.0954 -7.2667 -4.0213 13 6 3.0576 -6.3909 -4.8271 14 8 3.5393 -6.1690 -7.3628 15 8 3.1671 -8.4172 -6.4374 16 6 2.4692 -4.9828 -4.9615 17 7 1.2642 -3.1763 -1.1961 18 7 1.0390 -2.4416 -0.0338 19 6 0.0824 -2.7357 0.9395 20 6 -0.0416 -1.9252 2.0614 21 6 -0.9925 -2.2161 3.0196 22 6 -1.8133 -3.3189 2.8690 23 6 -1.6891 -4.1309 1.7564 24 6 -0.7440 -3.8431 0.7917 25 1 2.6236 -1.3701 0.8725 26 1 3.8453 -1.6129 -1.0700 27 1 2.6537 -0.5969 -1.9413 28 1 1.2868 -4.8143 -1.7408 29 1 0.3122 -5.3378 -3.1367 30 1 1.2549 -7.3168 -2.0377 31 1 2.8922 -6.6229 -2.1255 32 1 1.1284 -7.3005 -4.5231 33 1 2.5002 -8.2759 -3.9453 34 1 4.0175 -6.3371 -4.3135 35 1 3.6491 -6.6420 -8.1990 36 1 3.3075 -8.7054 -7.3497 37 1 3.1932 -4.3292 -5.4480 38 1 1.5550 -5.0238 -5.5537 39 1 0.6018 -1.0661 2.1817 40 1 -1.0923 -1.5843 3.8898 41 1 -2.5529 -3.5469 3.6224 42 1 -2.3321 -4.9910 1.6419 43 1 -0.6472 -4.4779 -0.0768 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300009850828.mol2 44 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 22:37:29 Heat of formation + Delta-G solvation = 27.950139 kcal Electronic energy + Delta-G solvation = -31437.646627 eV Core-core repulsion = 26912.447010 eV Total energy + Delta-G solvation = -4525.199617 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 333.155 amu Computer time = 4.49 seconds Orbital eigenvalues (eV) -41.10313 -39.89136 -38.32156 -37.84809 -36.84658 -33.80906 -33.09029 -32.41484 -31.86890 -31.54530 -31.11233 -30.77875 -30.01600 -28.70605 -26.49715 -24.00094 -23.87743 -23.24173 -21.99921 -21.29125 -20.69768 -19.21670 -18.54487 -17.65616 -16.89176 -16.51747 -16.02161 -15.69580 -15.60866 -15.15702 -15.08257 -14.53119 -14.42830 -14.33967 -14.02450 -13.83217 -13.73985 -13.62313 -13.57585 -13.38919 -13.02181 -12.97725 -12.80827 -12.51583 -12.34261 -12.05136 -11.89763 -11.68322 -11.56944 -11.39356 -11.18404 -10.72837 -10.61990 -10.06488 -9.85075 -9.75540 -9.50679 -9.41486 -8.69891 -8.58957 -7.94460 -7.85515 -7.76635 -6.75860 -5.10616 -1.64808 0.87992 1.78227 2.01554 2.12100 2.66178 2.93890 3.34987 3.46854 3.72560 4.00035 4.11976 4.18508 4.25494 4.43771 4.52326 4.78631 4.83115 4.96736 4.99588 5.12238 5.23520 5.27773 5.31845 5.32845 5.36823 5.44255 5.51384 5.59088 5.73653 5.76968 5.84064 6.00358 6.07968 6.16736 6.19228 6.37728 6.42396 6.60311 6.72501 6.82520 6.91474 7.12710 7.48457 7.66947 7.71852 7.89447 7.95247 10.16046 10.54031 Molecular weight = 333.16amu Principal moments of inertia in cm(-1) A = 0.014670 B = 0.003713 C = 0.003056 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1908.199767 B = 7539.623561 C = 9158.714279 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.664 6.664 2 C 0.492 3.508 3 O -0.682 6.682 4 C 0.036 3.964 5 C -0.078 4.078 6 C -0.007 4.007 7 C 0.614 3.386 8 O -0.505 6.505 9 N -0.595 5.595 10 C 0.059 3.941 11 C -0.112 4.112 12 C -0.170 4.170 13 C 0.384 3.616 14 O -0.712 6.712 15 O -0.734 6.734 16 C 0.069 3.931 17 N -0.173 5.173 18 N -0.418 5.418 19 C 0.241 3.759 20 C -0.129 4.129 21 C -0.087 4.087 22 C -0.167 4.167 23 C -0.094 4.094 24 C -0.169 4.169 25 H 0.089 0.911 26 H 0.095 0.905 27 H 0.104 0.896 28 H 0.152 0.848 29 H 0.089 0.911 30 H 0.120 0.880 31 H 0.085 0.915 32 H 0.109 0.891 33 H 0.116 0.884 34 H 0.147 0.853 35 H 0.326 0.674 36 H 0.323 0.677 37 H 0.135 0.865 38 H 0.110 0.890 39 H 0.124 0.876 40 H 0.121 0.879 41 H 0.116 0.884 42 H 0.119 0.881 43 H 0.122 0.878 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.324 -16.560 2.316 16.724 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 -0.578 6.578 2 C 0.324 3.676 3 O -0.596 6.596 4 C -0.071 4.071 5 C -0.118 4.118 6 C -0.197 4.197 7 C 0.401 3.599 8 O -0.375 6.375 9 N -0.332 5.332 10 C -0.063 4.063 11 C -0.150 4.150 12 C -0.207 4.207 13 C 0.355 3.645 14 O -0.541 6.541 15 O -0.564 6.564 16 C -0.052 4.052 17 N 0.011 4.989 18 N -0.219 5.219 19 C 0.144 3.856 20 C -0.152 4.152 21 C -0.105 4.105 22 C -0.186 4.186 23 C -0.113 4.113 24 C -0.191 4.191 25 H 0.107 0.893 26 H 0.114 0.886 27 H 0.122 0.878 28 H 0.168 0.832 29 H 0.107 0.893 30 H 0.138 0.862 31 H 0.103 0.897 32 H 0.128 0.872 33 H 0.135 0.865 34 H 0.165 0.835 35 H 0.160 0.840 36 H 0.156 0.844 37 H 0.153 0.847 38 H 0.128 0.872 39 H 0.142 0.858 40 H 0.139 0.861 41 H 0.134 0.866 42 H 0.137 0.863 43 H 0.140 0.860 Dipole moment (debyes) X Y Z Total from point charges -0.951 -15.823 3.484 16.229 hybrid contribution 0.914 -0.439 -1.889 2.144 sum -0.037 -16.261 1.595 16.339 Atomic orbital electron populations 1.90732 1.16802 1.89492 1.60785 1.18140 0.86713 0.85217 0.77526 1.90722 1.73956 1.32449 1.62501 1.24158 0.92152 0.92761 0.98017 1.21597 0.99968 0.95458 0.94771 1.23904 0.99559 1.00171 0.96033 1.16753 0.79949 0.79665 0.83484 1.90913 1.32082 1.60124 1.54369 1.48185 1.51098 1.19639 1.14315 1.23112 0.94135 0.90301 0.98801 1.22394 1.04119 0.96827 0.91697 1.22846 1.01865 1.02499 0.93472 1.32267 1.02048 0.87154 0.43033 1.93460 1.97387 1.34204 1.29093 1.93470 1.97024 1.40672 1.25191 1.22212 1.05582 0.91754 0.85689 1.73882 1.11901 1.17791 0.95333 1.48199 1.34419 1.23885 1.15432 1.17198 0.87982 0.93916 0.86469 1.20723 1.01543 0.99395 0.93492 1.20843 0.94702 0.96703 0.98300 1.20904 1.01554 0.97077 0.99109 1.20771 0.97375 0.99238 0.93879 1.20584 0.98698 0.98587 1.01220 0.89278 0.88648 0.87798 0.83177 0.89267 0.86170 0.89677 0.87246 0.86545 0.83540 0.83950 0.84362 0.84700 0.87156 0.85812 0.86096 0.86644 0.86342 0.86016 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 58. 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 -0.66 -21.38 15.50 -20.23 -0.31 -21.70 16 2 C 0.49 14.50 6.05 36.01 0.22 14.72 16 3 O -0.68 -22.38 17.97 -20.23 -0.36 -22.74 16 4 C 0.04 0.80 3.27 -68.15 -0.22 0.57 16 5 C -0.08 -1.51 6.39 -27.04 -0.17 -1.68 16 6 C -0.01 -0.11 7.01 -80.12 -0.56 -0.67 16 7 C 0.61 8.86 7.64 -13.03 -0.10 8.76 16 8 O -0.50 -8.63 16.35 5.18 0.08 -8.55 16 9 N -0.59 -6.10 2.97 -174.46 -0.52 -6.62 16 10 C 0.06 0.45 6.05 -3.71 -0.02 0.42 16 11 C -0.11 -0.48 6.08 -26.61 -0.16 -0.65 16 12 C -0.17 -0.99 5.10 -26.69 -0.14 -1.13 16 13 C 0.38 3.31 6.08 -26.61 -0.16 3.15 16 14 O -0.71 -12.38 17.05 -57.73 -0.98 -13.37 16 15 O -0.73 -12.21 16.89 -57.73 -0.97 -13.19 16 16 C 0.07 0.67 5.56 -3.71 -0.02 0.65 16 17 N -0.17 -2.88 7.65 34.93 0.27 -2.62 16 18 N -0.42 -8.41 3.61 -52.30 -0.19 -8.59 16 19 C 0.24 4.66 6.08 -83.78 -0.51 4.15 16 20 C -0.13 -2.55 8.19 -39.37 -0.32 -2.87 16 21 C -0.09 -1.40 10.04 -39.61 -0.40 -1.79 16 22 C -0.17 -2.32 10.04 -39.54 -0.40 -2.72 16 23 C -0.09 -1.28 10.04 -39.61 -0.40 -1.68 16 24 C -0.17 -2.66 9.64 -39.36 -0.38 -3.04 16 25 H 0.09 1.85 8.14 -51.93 -0.42 1.42 16 26 H 0.10 1.57 8.14 -51.93 -0.42 1.15 16 27 H 0.10 2.27 7.73 -51.93 -0.40 1.87 16 28 H 0.15 1.48 4.19 -81.70 -0.34 1.13 16 29 H 0.09 0.60 8.14 -51.93 -0.42 0.17 16 30 H 0.12 0.28 8.14 -51.93 -0.42 -0.14 16 31 H 0.08 0.32 8.14 -51.93 -0.42 -0.10 16 32 H 0.11 0.64 8.14 -51.93 -0.42 0.22 16 33 H 0.12 0.72 7.88 -51.93 -0.41 0.31 16 34 H 0.15 0.90 8.14 -51.93 -0.42 0.47 16 35 H 0.33 5.00 8.90 45.56 0.41 5.40 16 36 H 0.32 4.84 8.90 45.56 0.41 5.24 16 37 H 0.13 1.62 6.97 -51.93 -0.36 1.26 16 38 H 0.11 1.02 8.14 -51.93 -0.42 0.60 16 39 H 0.12 2.73 6.32 -52.48 -0.33 2.40 16 40 H 0.12 1.66 8.06 -52.49 -0.42 1.24 16 41 H 0.12 1.26 8.06 -52.48 -0.42 0.84 16 42 H 0.12 1.22 8.06 -52.49 -0.42 0.79 16 43 H 0.12 1.64 7.66 -52.49 -0.40 1.24 16 LS Contribution 359.12 15.07 5.41 5.41 Total: -1.00 -42.83 359.12 -7.41 -50.24 By element: Atomic # 1 Polarization: 31.61 SS G_CDS: -6.09 Total: 25.52 kcal Atomic # 6 Polarization: 19.94 SS G_CDS: -3.75 Total: 16.19 kcal Atomic # 7 Polarization: -17.39 SS G_CDS: -0.44 Total: -17.83 kcal Atomic # 8 Polarization: -76.99 SS G_CDS: -2.55 Total: -79.54 kcal Total LS contribution 5.41 Total: 5.41 kcal Total: -42.83 -7.41 -50.24 kcal The number of atoms in the molecule is 43 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. REAL300009850828.mol2 44 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 78.190 kcal (2) G-P(sol) polarization free energy of solvation -42.826 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 35.364 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.414 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.240 kcal (6) G-S(sol) free energy of system = (1) + (5) 27.950 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.50 seconds