Wall clock time and date at job start Mon Jan 13 2020 20:12:31 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 1.21279 * 1 3 3 C 1.50708 * 119.99499 * 2 1 4 4 C 1.52998 * 109.47243 * 0.02562 * 3 2 1 5 5 O 1.42655 * 109.50613 * 65.10456 * 4 3 2 6 Xx 1.42101 * 108.79715 * 119.98513 * 5 4 3 7 6 O 1.41997 * 126.47916 * 179.97438 * 6 5 4 8 7 C 1.57030 * 107.04254 * 0.02562 * 6 5 4 9 8 C 1.39040 * 132.97998 * 179.97438 * 8 6 5 10 9 C 1.38115 * 119.71358 * 180.02562 * 9 8 6 11 10 C 1.38347 * 120.05159 * 359.97438 * 10 9 8 12 11 C 1.38417 * 120.38535 * 359.97438 * 11 10 9 13 12 C 1.37927 * 120.07117 * 0.03977 * 12 11 10 14 13 N 1.34769 * 120.00477 * 179.97438 * 2 1 3 15 14 C 1.47427 * 125.65016 * 180.02562 * 14 2 1 16 15 C 1.54906 * 104.83330 * 204.09267 * 15 14 2 17 16 C 1.55156 * 101.58564 * 322.99343 * 16 15 14 18 17 C 1.47025 * 125.64772 * 359.71700 * 14 2 1 19 18 H 1.09008 * 109.88143 * 59.55793 * 18 14 2 20 19 C 1.50697 * 109.88459 * 298.39615 * 18 14 2 21 20 N 1.32105 * 126.53294 * 314.68599 * 20 18 14 22 21 N 1.28938 * 107.64320 * 179.87031 * 21 20 18 23 22 N 1.28784 * 108.89397 * 0.39646 * 22 21 20 24 23 N 1.28942 * 108.88899 * 359.75302 * 23 22 21 25 24 H 1.08997 * 109.46852 * 240.00118 * 3 2 1 26 25 H 1.08997 * 109.47120 * 119.99941 * 3 2 1 27 26 H 1.09002 * 109.49816 * 305.07414 * 4 3 2 28 27 H 0.96701 * 114.00180 * 0.02562 * 7 6 5 29 28 H 1.08003 * 120.14633 * 0.02562 * 9 8 6 30 29 H 1.07997 * 119.97127 * 179.72399 * 10 9 8 31 30 H 1.08009 * 119.80783 * 179.97438 * 11 10 9 32 31 H 1.07999 * 119.96148 * 179.97438 * 12 11 10 33 32 H 1.08993 * 110.36787 * 322.93637 * 15 14 2 34 33 H 1.09000 * 110.36217 * 85.14637 * 15 14 2 35 34 H 1.08999 * 111.00096 * 81.06378 * 16 15 14 36 35 H 1.08998 * 111.00590 * 204.91701 * 16 15 14 37 36 H 1.08998 * 110.72658 * 153.85980 * 17 16 15 38 37 H 1.09002 * 110.72184 * 276.96707 * 17 16 15 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 1.2128 0.0000 0.0000 3 6 1.9662 1.3052 0.0000 4 6 0.9719 2.4681 0.0006 5 8 0.2326 2.4620 1.2207 6 8 -0.0943 4.0786 3.1480 7 6 1.4346 4.5362 1.0063 8 6 1.9988 5.7985 1.1525 9 6 2.8416 6.2891 0.1744 10 6 3.1223 5.5259 -0.9448 11 6 2.5631 4.2684 -1.0930 12 6 1.7199 3.7683 -0.1229 13 7 1.8867 -1.1671 0.0005 14 6 3.3539 -1.3121 0.0011 15 6 3.6143 -2.7116 -0.6097 16 6 2.4341 -3.5315 -0.0247 17 6 1.2806 -2.5066 0.0070 18 1 0.6508 -2.6327 -0.8737 19 6 0.4606 -2.6920 1.2577 20 7 0.8195 -2.3716 2.4880 21 7 -0.1548 -2.6833 3.2730 22 7 -1.1067 -3.1957 2.5730 23 7 -0.7516 -3.2114 1.3336 24 1 2.5928 1.3630 -0.8900 25 1 2.5928 1.3630 0.8900 26 1 0.2864 2.3611 -0.8400 27 1 -0.6763 3.4156 3.5439 28 1 1.7790 6.3929 2.0271 29 1 3.2786 7.2709 0.2816 30 1 3.7816 5.9136 -1.7075 31 1 2.7866 3.6787 -1.9697 32 1 3.8118 -0.5382 -0.6147 33 1 3.7394 -1.2631 1.0195 34 1 3.5650 -2.6781 -1.6981 35 1 4.5715 -3.1118 -0.2757 36 1 2.1887 -4.3718 -0.6741 37 1 2.6674 -3.8790 0.9818 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300019907050.mol2 38 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 20:12:31 Heat of formation + Delta-G solvation = 176.585385 kcal Electronic energy + Delta-G solvation = -26331.845010 eV Core-core repulsion = 22346.914741 eV Total energy + Delta-G solvation = -3984.930268 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.131 amu Computer time = 7.51 seconds Orbital eigenvalues (eV) -40.83880 -40.17871 -39.31104 -37.10534 -35.48384 -31.93767 -31.78472 -31.52719 -30.86333 -30.58029 -30.25594 -29.33927 -27.23614 -24.77907 -23.22761 -22.62614 -21.20306 -21.08022 -20.31550 -19.72207 -18.15470 -17.33803 -16.39935 -16.28074 -15.98160 -15.30326 -15.01126 -14.94034 -14.35189 -14.08494 -13.98187 -13.69018 -13.43893 -13.30022 -13.17651 -12.98795 -12.76570 -12.43711 -11.99987 -11.90808 -11.64550 -11.38902 -11.00051 -10.96548 -10.47307 -10.33769 -10.03087 -9.82899 -9.82022 -9.40440 -9.13484 -8.73363 -8.66314 -8.08801 -8.04748 -8.01501 -7.35547 -5.44703 -1.89508 0.36723 0.41785 2.80856 3.21597 3.46946 3.82973 3.96178 4.20213 4.39047 4.41796 4.54640 4.76627 4.84178 4.87008 4.92963 5.05305 5.10282 5.11518 5.24585 5.29625 5.40464 5.40803 5.55852 5.59868 5.66650 5.76083 5.82399 5.84533 5.92597 6.04050 6.11725 6.23231 6.30207 6.46884 6.62557 6.90213 7.52717 7.71351 8.16234 8.29881 8.35296 8.83796 8.89888 11.64731 Molecular weight = 301.13amu Principal moments of inertia in cm(-1) A = 0.017533 B = 0.004724 C = 0.003979 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1596.620669 B = 5925.723450 C = 7035.673327 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.515 6.515 2 C 0.531 3.469 3 C -0.150 4.150 4 C 0.125 3.875 5 O -0.346 6.346 6 O -0.584 6.584 7 C 0.227 3.773 8 C -0.123 4.123 9 C -0.086 4.086 10 C -0.109 4.109 11 C -0.095 4.095 12 C -0.073 4.073 13 N -0.605 5.605 14 C 0.103 3.897 15 C -0.130 4.130 16 C -0.118 4.118 17 C 0.253 3.747 18 H 0.078 0.922 19 C 0.055 3.945 20 N -0.378 5.378 21 N -0.201 5.201 22 N -0.200 5.200 23 N -0.382 5.382 24 H 0.094 0.906 25 H 0.098 0.902 26 H 0.101 0.899 27 H 0.354 0.646 28 H 0.161 0.839 29 H 0.157 0.843 30 H 0.148 0.852 31 H 0.158 0.842 32 H 0.069 0.931 33 H 0.069 0.931 34 H 0.073 0.927 35 H 0.081 0.919 36 H 0.078 0.922 37 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.266 18.222 -13.983 28.734 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 -0.389 6.389 2 C 0.319 3.681 3 C -0.190 4.190 4 C 0.062 3.938 5 O -0.285 6.285 6 O -0.416 6.416 7 C 0.210 3.790 8 C -0.141 4.141 9 C -0.104 4.104 10 C -0.126 4.126 11 C -0.113 4.113 12 C -0.074 4.074 13 N -0.340 5.340 14 C -0.020 4.020 15 C -0.168 4.168 16 C -0.157 4.157 17 C 0.147 3.853 18 H 0.096 0.904 19 C -0.228 4.228 20 N -0.243 5.243 21 N -0.192 5.192 22 N -0.192 5.192 23 N -0.247 5.247 24 H 0.112 0.888 25 H 0.116 0.884 26 H 0.118 0.882 27 H 0.191 0.809 28 H 0.179 0.821 29 H 0.174 0.826 30 H 0.166 0.834 31 H 0.175 0.825 32 H 0.087 0.913 33 H 0.088 0.912 34 H 0.092 0.908 35 H 0.099 0.901 36 H 0.097 0.903 37 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges 16.188 18.564 -13.141 27.917 hybrid contribution -0.162 -0.482 0.053 0.511 sum 16.026 18.082 -13.087 27.478 Atomic orbital electron populations 1.90780 1.13599 1.86543 1.47972 1.19834 0.87763 0.83829 0.76715 1.22232 0.99305 0.93148 1.04321 1.20150 0.92502 0.87197 0.93989 1.95062 1.61446 1.42217 1.29735 1.93431 1.70565 1.37018 1.40600 1.31255 0.83001 0.90309 0.74417 1.21627 0.96805 0.93591 1.02084 1.21187 0.96735 1.00756 0.91682 1.21430 0.99418 0.93548 0.98241 1.21112 0.95384 0.96410 0.98419 1.23003 0.97980 0.95439 0.90981 1.48385 1.06560 1.05433 1.73670 1.22245 0.81450 0.97421 1.00925 1.22745 0.98914 0.94853 1.00267 1.22640 0.93615 0.97108 1.02366 1.19141 0.92065 0.80911 0.93178 0.90391 1.25093 0.94529 1.08539 0.94623 1.74506 1.25782 1.23692 1.00322 1.77889 0.97391 1.17053 1.26897 1.77892 1.24043 1.20433 0.96796 1.74558 1.12296 1.22913 1.14957 0.88818 0.88374 0.88191 0.80920 0.82109 0.82569 0.83404 0.82483 0.91260 0.91234 0.90822 0.90089 0.90288 0.90184 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 118. 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 -0.51 -14.18 15.27 -8.76 -0.13 -14.31 16 2 C 0.53 11.56 7.52 -10.98 -0.08 11.48 16 3 C -0.15 -2.32 4.40 -27.88 -0.12 -2.45 16 4 C 0.13 2.04 3.12 -27.98 -0.09 1.96 16 5 O -0.35 -7.83 13.93 -63.49 -0.88 -8.71 16 6 O -0.58 -12.16 18.54 -56.57 -1.05 -13.20 16 7 C 0.23 2.89 10.28 -38.81 -0.40 2.49 16 8 C -0.12 -0.99 10.09 -39.33 -0.40 -1.39 16 9 C -0.09 -0.39 10.04 -39.59 -0.40 -0.78 16 10 C -0.11 -0.44 10.04 -39.48 -0.40 -0.84 16 11 C -0.10 -0.60 10.04 -39.63 -0.40 -0.99 16 12 C -0.07 -0.81 5.56 -104.36 -0.58 -1.39 16 13 N -0.60 -12.27 3.06 -164.31 -0.50 -12.77 16 14 C 0.10 1.49 6.69 -2.53 -0.02 1.47 16 15 C -0.13 -1.64 7.09 -24.58 -0.17 -1.81 16 16 C -0.12 -2.09 6.47 -24.89 -0.16 -2.25 16 17 C 0.25 5.83 3.40 -68.10 -0.23 5.60 16 18 H 0.08 1.81 8.14 -51.92 -0.42 1.39 16 19 C 0.06 1.66 6.31 -156.73 -0.99 0.67 16 20 N -0.38 -12.29 12.43 32.43 0.40 -11.89 16 21 N -0.20 -6.99 13.47 60.35 0.81 -6.18 16 22 N -0.20 -7.01 13.47 60.35 0.81 -6.20 16 23 N -0.38 -12.78 12.43 32.43 0.40 -12.38 16 24 H 0.09 0.97 7.85 -51.93 -0.41 0.56 16 25 H 0.10 1.53 8.14 -51.93 -0.42 1.11 16 26 H 0.10 1.64 7.95 -51.93 -0.41 1.23 16 27 H 0.35 6.93 9.30 45.56 0.42 7.36 16 28 H 0.16 1.12 8.06 -52.48 -0.42 0.69 16 29 H 0.16 0.19 8.06 -52.49 -0.42 -0.23 16 30 H 0.15 0.14 8.06 -52.48 -0.42 -0.29 16 31 H 0.16 0.57 8.06 -52.49 -0.42 0.15 16 32 H 0.07 0.73 7.48 -51.93 -0.39 0.34 16 33 H 0.07 1.07 8.14 -51.93 -0.42 0.65 16 34 H 0.07 0.79 8.14 -51.93 -0.42 0.36 16 35 H 0.08 0.83 8.14 -51.93 -0.42 0.41 16 36 H 0.08 1.23 8.14 -51.93 -0.42 0.81 16 37 H 0.08 1.60 7.84 -51.93 -0.41 1.19 16 LS Contribution 325.13 15.07 4.90 4.90 Total: -1.00 -48.16 325.13 -5.09 -53.25 By element: Atomic # 1 Polarization: 21.15 SS G_CDS: -5.42 Total: 15.73 kcal Atomic # 6 Polarization: 16.19 SS G_CDS: -4.43 Total: 11.76 kcal Atomic # 7 Polarization: -51.34 SS G_CDS: 1.93 Total: -49.41 kcal Atomic # 8 Polarization: -34.16 SS G_CDS: -2.07 Total: -36.23 kcal Total LS contribution 4.90 Total: 4.90 kcal Total: -48.16 -5.09 -53.25 kcal The number of atoms in the molecule is 37 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. REAL300019907050.mol2 38 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 229.838 kcal (2) G-P(sol) polarization free energy of solvation -48.161 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 181.677 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.091 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.253 kcal (6) G-S(sol) free energy of system = (1) + (5) 176.585 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.51 seconds