Wall clock time and date at job start Mon Jan 13 2020 20:31:08 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 1.21519 * 1 3 3 C 1.48093 * 120.00126 * 2 1 4 4 C 1.39532 * 120.02351 * 39.75678 * 3 2 1 5 5 C 1.37874 * 119.97756 * 179.97438 * 4 3 2 6 6 C 1.39338 * 120.02528 * 0.02562 * 5 4 3 7 Xx 1.56994 * 119.97603 * 179.97438 * 6 5 4 8 7 O 1.41999 * 120.00257 * 359.97438 * 7 6 5 9 8 O 1.42003 * 119.99840 * 179.97438 * 7 6 5 10 9 C 1.39339 * 120.04549 * 359.97438 * 6 5 4 11 10 C 1.37881 * 120.02038 * 359.97438 * 10 6 5 12 11 N 1.34780 * 119.99945 * 180.02562 * 2 1 3 13 12 C 1.47076 * 120.87976 * 185.51045 * 12 2 1 14 13 C 1.53698 * 108.27828 * 128.75481 * 13 12 2 15 14 N 1.46897 * 109.25268 * 54.08295 * 14 13 12 16 15 C 1.38178 * 110.99974 * 172.60998 * 15 14 13 17 16 N 1.33230 * 126.71945 * 123.98519 * 16 15 14 18 17 N 1.28925 * 107.49798 * 179.87470 * 17 16 15 19 18 N 1.28710 * 109.22232 * 0.39708 * 18 17 16 20 19 N 1.28925 * 109.20971 * 359.75064 * 19 18 17 21 20 C 1.46899 * 111.27278 * 296.75495 * 15 14 13 22 21 C 1.47078 * 120.88235 * 5.79094 * 12 2 1 23 22 H 1.08004 * 120.00653 * 0.28487 * 4 3 2 24 23 H 1.08002 * 119.98845 * 180.02562 * 5 4 3 25 24 H 0.96698 * 114.00202 * 179.97438 * 8 7 6 26 25 H 0.96698 * 113.99720 * 179.97438 * 9 7 6 27 26 H 1.07993 * 119.99057 * 179.97438 * 10 6 5 28 27 H 1.07996 * 120.00741 * 180.02562 * 11 10 6 29 28 H 1.08999 * 109.63297 * 248.52173 * 13 12 2 30 29 H 1.09001 * 109.63256 * 9.10744 * 13 12 2 31 30 H 1.09005 * 109.64829 * 294.08335 * 14 13 12 32 31 H 1.08993 * 109.44555 * 173.95850 * 14 13 12 33 32 H 1.08997 * 109.49231 * 303.15282 * 21 15 14 34 33 H 1.08996 * 109.50002 * 183.06343 * 21 15 14 35 34 H 1.09000 * 109.62876 * 350.89637 * 22 12 2 36 35 H 1.09006 * 109.63007 * 111.47838 * 22 12 2 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 1.2152 0.0000 0.0000 3 6 1.9557 1.2825 0.0000 4 6 1.5005 2.3515 0.7726 5 6 2.1909 3.5449 0.7723 6 6 3.3426 3.6839 0.0004 7 8 3.6635 6.1313 0.7865 8 8 5.3016 5.1856 -0.7855 9 6 3.7981 2.6171 -0.7715 10 6 3.1097 1.4224 -0.7718 11 7 1.8891 -1.1672 -0.0005 12 6 3.3546 -1.1928 0.1207 13 6 3.7281 -2.1687 1.2478 14 7 3.1043 -3.4726 0.9861 15 6 3.5473 -4.4231 1.8859 16 7 2.7932 -5.1728 2.6885 17 7 3.5846 -5.9319 3.3665 18 7 4.8017 -5.6839 3.0291 19 7 4.8125 -4.7651 2.1249 20 6 1.6386 -3.3751 1.0026 21 6 1.1790 -2.4489 -0.1285 22 1 0.6104 2.2424 1.3745 23 1 1.8389 4.3723 1.3706 24 1 4.2119 6.9252 0.7223 25 1 5.7149 6.0574 -0.7212 26 1 4.6905 2.7259 -1.3697 27 1 3.4631 0.5955 -1.3698 28 1 3.7940 -1.5283 -0.8187 29 1 3.7195 -0.1947 0.3630 30 1 3.3722 -1.7801 2.2020 31 1 4.8113 -2.2844 1.2834 32 1 1.3118 -2.9696 1.9601 33 1 1.2064 -4.3655 0.8598 34 1 0.1047 -2.2815 -0.0510 35 1 1.4132 -2.9028 -1.0914 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 REAL300019933833.mol2 36 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 20:31:08 Heat of formation + Delta-G solvation = 194.453877 kcal Electronic energy + Delta-G solvation = -24439.556642 eV Core-core repulsion = 20518.201439 eV Total energy + Delta-G solvation = -3921.355203 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 290.127 amu Computer time = 1.43 seconds Orbital eigenvalues (eV) -41.30452 -41.02307 -39.30912 -37.84158 -34.77919 -32.45488 -32.28736 -32.02471 -31.66686 -31.05556 -30.45830 -29.19645 -26.71374 -24.31314 -23.96153 -23.30895 -21.74259 -20.55269 -20.31800 -19.41461 -17.93894 -16.91628 -16.23916 -15.85528 -15.63937 -15.40639 -15.25449 -14.95558 -14.68087 -14.64489 -14.39883 -14.09177 -13.96362 -13.70343 -13.61591 -12.95730 -12.50403 -12.26216 -12.16205 -11.65732 -11.36341 -11.10552 -10.49998 -10.40585 -10.32538 -10.30679 -10.18640 -10.01233 -9.36608 -9.17002 -9.15964 -8.77647 -8.49007 -8.44579 -7.04843 -5.52014 -2.31734 -0.26869 0.12806 2.02542 2.43879 2.74527 3.51858 3.69759 3.73947 3.86968 4.00450 4.05351 4.41494 4.43171 4.60672 4.73748 4.86689 4.92868 4.97087 5.09352 5.15541 5.22817 5.32779 5.39093 5.45740 5.56156 5.63918 5.91294 5.97763 6.16144 6.24798 6.58848 6.85984 7.03439 7.25311 7.43500 7.65824 7.71735 7.86227 8.22164 8.53635 11.22827 Molecular weight = 290.13amu Principal moments of inertia in cm(-1) A = 0.022083 B = 0.003871 C = 0.003528 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1267.622336 B = 7231.462038 C = 7934.536300 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.525 6.525 2 C 0.561 3.439 3 C -0.115 4.115 4 C -0.023 4.023 5 C -0.112 4.112 6 C 0.337 3.663 7 O -0.670 6.670 8 O -0.668 6.668 9 C -0.112 4.112 10 C -0.048 4.048 11 N -0.599 5.599 12 C 0.100 3.900 13 C 0.052 3.948 14 N -0.433 5.433 15 C 0.225 3.775 16 N -0.406 5.406 17 N -0.187 5.187 18 N -0.188 5.188 19 N -0.386 5.386 20 C 0.059 3.941 21 C 0.117 3.883 22 H 0.175 0.825 23 H 0.179 0.821 24 H 0.334 0.666 25 H 0.334 0.666 26 H 0.180 0.820 27 H 0.176 0.824 28 H 0.090 0.910 29 H 0.092 0.908 30 H 0.038 0.962 31 H 0.100 0.900 32 H 0.045 0.955 33 H 0.097 0.903 34 H 0.100 0.900 35 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.999 16.282 -9.407 19.457 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 -0.402 6.402 2 C 0.348 3.652 3 C -0.118 4.118 4 C -0.042 4.042 5 C -0.129 4.129 6 C 0.326 3.674 7 O -0.500 6.500 8 O -0.497 6.497 9 C -0.130 4.130 10 C -0.066 4.066 11 N -0.332 5.332 12 C -0.023 4.023 13 C -0.078 4.078 14 N -0.157 5.157 15 C -0.146 4.146 16 N -0.274 5.274 17 N -0.180 5.180 18 N -0.180 5.180 19 N -0.253 5.253 20 C -0.070 4.070 21 C -0.005 4.005 22 H 0.193 0.807 23 H 0.196 0.804 24 H 0.169 0.831 25 H 0.169 0.831 26 H 0.197 0.803 27 H 0.193 0.807 28 H 0.108 0.892 29 H 0.110 0.890 30 H 0.056 0.944 31 H 0.118 0.882 32 H 0.063 0.937 33 H 0.116 0.884 34 H 0.119 0.881 35 H 0.101 0.899 Dipole moment (debyes) X Y Z Total from point charges -5.888 14.040 -9.141 17.758 hybrid contribution 0.819 2.816 0.182 2.938 sum -5.069 16.856 -8.959 19.750 Atomic orbital electron populations 1.90832 1.12719 1.86722 1.49901 1.17918 0.86953 0.82844 0.77494 1.20502 0.96169 0.96056 0.99088 1.21303 0.98674 0.86921 0.97259 1.21622 0.91839 0.99273 1.00195 1.28770 0.83236 0.56247 0.99138 1.93494 1.50255 1.33335 1.72874 1.93491 1.51984 1.31528 1.72664 1.21604 1.03935 0.87151 1.00260 1.21641 0.92246 0.94314 0.98406 1.48190 1.08193 1.06027 1.70753 1.22470 0.78904 1.00252 1.00686 1.22557 1.01460 0.88123 0.95658 1.58413 1.06540 1.04425 1.46338 1.23905 0.89825 1.01577 0.99298 1.75122 1.30693 1.11589 1.10040 1.77866 0.96627 1.21399 1.22085 1.77932 1.16586 1.12546 1.10955 1.74995 1.19512 1.14389 1.16424 1.22279 0.87116 1.00603 0.97051 1.21973 0.97802 0.81032 0.99650 0.80734 0.80368 0.83112 0.83059 0.80250 0.80664 0.89234 0.89038 0.94407 0.88185 0.93699 0.88441 0.88144 0.89948 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 -0.52 -7.19 16.37 5.35 0.09 -7.10 16 2 C 0.56 5.98 7.34 -12.21 -0.09 5.89 16 3 C -0.11 -0.86 5.15 -104.89 -0.54 -1.40 16 4 C -0.02 -0.15 9.62 -39.23 -0.38 -0.53 16 5 C -0.11 -0.78 9.74 -39.31 -0.38 -1.17 16 6 C 0.34 3.07 9.79 -38.76 -0.38 2.69 16 7 O -0.67 -10.27 17.23 -57.73 -0.99 -11.27 16 8 O -0.67 -10.16 17.23 -57.73 -0.99 -11.16 16 9 C -0.11 -0.73 9.74 -39.30 -0.38 -1.12 16 10 C -0.05 -0.27 7.39 -39.23 -0.29 -0.56 16 11 N -0.60 -6.63 3.00 -173.20 -0.52 -7.15 16 12 C 0.10 1.00 5.02 -3.36 -0.02 0.98 16 13 C 0.05 0.81 5.56 -3.46 -0.02 0.79 16 14 N -0.43 -8.55 4.68 -174.47 -0.82 -9.36 16 15 C 0.22 5.86 7.49 -321.25 -2.40 3.45 16 16 N -0.41 -11.59 11.50 29.97 0.34 -11.24 16 17 N -0.19 -5.72 13.45 60.35 0.81 -4.91 16 18 N -0.19 -5.72 13.45 60.35 0.81 -4.91 16 19 N -0.39 -11.04 12.18 29.97 0.37 -10.68 16 20 C 0.06 1.00 5.06 -3.70 -0.02 0.98 16 21 C 0.12 1.46 6.61 -3.60 -0.02 1.44 16 22 H 0.18 0.91 8.06 -52.48 -0.42 0.49 16 23 H 0.18 1.17 7.75 -52.49 -0.41 0.76 16 24 H 0.33 4.18 8.90 45.56 0.41 4.59 16 25 H 0.33 4.17 8.90 45.56 0.41 4.57 16 26 H 0.18 1.08 7.75 -52.49 -0.41 0.67 16 27 H 0.18 0.62 6.48 -52.49 -0.34 0.28 16 28 H 0.09 0.77 8.05 -51.93 -0.42 0.35 16 29 H 0.09 0.66 4.89 -51.93 -0.25 0.41 16 30 H 0.04 0.64 8.14 -51.93 -0.42 0.22 16 31 H 0.10 1.68 7.85 -51.93 -0.41 1.27 16 32 H 0.04 0.83 8.14 -51.93 -0.42 0.40 16 33 H 0.10 1.77 7.88 -51.93 -0.41 1.36 16 34 H 0.10 1.22 7.04 -51.93 -0.37 0.86 16 35 H 0.08 0.93 8.14 -51.93 -0.42 0.51 16 LS Contribution 305.58 15.07 4.61 4.61 Total: -1.00 -39.85 305.58 -5.11 -44.97 By element: Atomic # 1 Polarization: 20.63 SS G_CDS: -3.89 Total: 16.74 kcal Atomic # 6 Polarization: 16.39 SS G_CDS: -4.92 Total: 11.46 kcal Atomic # 7 Polarization: -49.25 SS G_CDS: 1.00 Total: -48.25 kcal Atomic # 8 Polarization: -27.62 SS G_CDS: -1.90 Total: -29.52 kcal Total LS contribution 4.61 Total: 4.61 kcal Total: -39.85 -5.11 -44.97 kcal The number of atoms in the molecule is 35 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. REAL300019933833.mol2 36 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 239.419 kcal (2) G-P(sol) polarization free energy of solvation -39.851 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 199.568 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.114 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.965 kcal (6) G-S(sol) free energy of system = (1) + (5) 194.454 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.43 seconds