Wall clock time and date at job start Fri Jan 17 2020 01:24:27 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 1.21921 * 1 3 3 O 1.21915 * 120.00094 * 2 1 4 4 C 1.50710 * 119.99641 * 180.02562 * 2 1 3 5 5 C 1.50695 * 112.84985 * 9.66389 * 4 2 1 6 6 C 1.38266 * 119.96299 * 102.48269 * 5 4 2 7 7 C 1.38307 * 120.15260 * 179.97438 * 6 5 4 8 8 C 1.38089 * 120.07256 * 359.97438 * 7 6 5 9 9 C 1.38932 * 119.92273 * 0.02758 * 8 7 6 10 10 N 1.39673 * 120.06971 * 179.97438 * 9 8 7 11 11 C 1.46494 * 120.00572 * 359.97438 * 10 9 8 12 12 C 1.50695 * 109.47548 * 180.02562 * 11 10 9 13 13 C 1.37956 * 120.06179 * 252.75051 * 12 11 10 14 14 C 1.38387 * 120.12463 * 179.97438 * 13 12 11 15 15 C 1.38354 * 120.24516 * 359.97438 * 14 13 12 16 16 C 1.37999 * 120.11551 * 0.02562 * 15 14 13 17 17 C 1.39360 * 119.88168 * 359.97438 * 16 15 14 18 Xx 1.57000 * 120.12486 * 179.97438 * 17 16 15 19 18 O 1.41995 * 119.99932 * 47.34191 * 18 17 16 20 19 O 1.41997 * 120.00355 * 227.34912 * 18 17 16 21 20 C 1.38125 * 119.96320 * 282.74059 * 5 4 2 22 21 C 1.53779 * 113.68684 * 140.93407 * 4 2 1 23 22 C 1.53782 * 87.08289 * 89.12427 * 22 4 2 24 23 C 1.53779 * 113.60958 * 238.46903 * 4 2 1 25 24 H 1.07997 * 119.92488 * 0.02562 * 6 5 4 26 25 H 1.07995 * 119.96461 * 180.02562 * 7 6 5 27 26 H 1.07990 * 120.03711 * 179.97438 * 8 7 6 28 27 H 0.97007 * 119.99664 * 179.97438 * 10 9 8 29 28 H 1.09004 * 109.46810 * 60.00103 * 11 10 9 30 29 H 1.09005 * 109.47114 * 300.00674 * 11 10 9 31 30 H 1.07999 * 119.94025 * 0.02562 * 13 12 11 32 31 H 1.08004 * 119.88191 * 180.27972 * 14 13 12 33 32 H 1.07998 * 119.93902 * 179.97438 * 15 14 13 34 33 H 1.07999 * 120.05645 * 180.02562 * 16 15 14 35 34 H 0.96708 * 113.99896 * 0.02562 * 19 18 17 36 35 H 0.96702 * 113.99760 * 5.41846 * 20 18 17 37 36 H 1.07999 * 120.04028 * 0.02562 * 21 5 4 38 37 H 1.09000 * 113.61085 * 203.67584 * 22 4 2 39 38 H 1.08999 * 113.61681 * 334.57747 * 22 4 2 40 39 H 1.08998 * 113.61543 * 270.87916 * 23 22 4 41 40 H 1.09004 * 113.61395 * 139.97316 * 23 22 4 42 41 H 1.08999 * 113.61924 * 25.34603 * 24 4 2 43 42 H 1.09000 * 113.61354 * 156.25715 * 24 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3052 -0.0006 5 6 1.0796 -2.4963 -0.2342 6 6 1.0455 -3.1006 -1.4774 7 6 0.2277 -4.1943 -1.6960 8 6 -0.5575 -4.6869 -0.6724 9 6 -0.5256 -4.0821 0.5779 10 7 -1.3189 -4.5774 1.6153 11 6 -2.1862 -5.7354 1.3856 12 6 -2.9302 -6.0655 2.6538 13 6 -2.5857 -7.1825 3.3864 14 6 -3.2677 -7.4865 4.5515 15 6 -4.2977 -6.6727 4.9886 16 6 -4.6507 -5.5528 4.2636 17 6 -3.9673 -5.2419 3.0896 18 8 -4.5483 -2.7235 2.9155 19 8 -4.5401 -4.0649 0.8541 20 6 0.2920 -2.9800 0.7922 21 6 3.2285 -1.2932 -0.8881 22 6 3.9983 -0.7883 0.3437 23 6 2.9188 -1.4708 1.2004 24 1 1.6595 -2.7182 -2.2793 25 1 0.2038 -4.6642 -2.6681 26 1 -1.1961 -5.5406 -0.8439 27 1 -1.2956 -4.1545 2.4881 28 1 -1.5793 -6.5903 1.0870 29 1 -2.9005 -5.5034 0.5955 30 1 -1.7817 -7.8205 3.0504 31 1 -2.9918 -8.3595 5.1244 32 1 -4.8269 -6.9149 5.8984 33 1 -5.4546 -4.9181 4.6059 34 1 -4.4067 -2.7574 3.8716 35 1 -4.4753 -4.9662 0.5099 36 1 0.3156 -2.5047 1.7618 37 1 3.5378 -2.2842 -1.2203 38 1 3.1818 -0.5686 -1.7010 39 1 4.0082 0.2976 0.4374 40 1 4.9877 -1.2326 0.4527 41 1 2.6221 -0.8894 2.0734 42 1 3.1435 -2.5103 1.4391 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300018654521.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:24:27 Heat of formation + Delta-G solvation = 90.390710 kcal Electronic energy + Delta-G solvation = -27656.868259 eV Core-core repulsion = 23611.221761 eV Total energy + Delta-G solvation = -4045.646498 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.150 amu Computer time = 3.84 seconds Orbital eigenvalues (eV) -40.11460 -39.68404 -38.29828 -35.92571 -35.38751 -32.48835 -32.22986 -31.68265 -31.38270 -30.80791 -30.60988 -28.94247 -26.13241 -25.14697 -24.91521 -22.85362 -22.19338 -21.64263 -20.62768 -20.08559 -17.71168 -17.04886 -16.38997 -16.07380 -15.98375 -15.49335 -15.16813 -14.88992 -14.45686 -14.35025 -14.02347 -13.76266 -13.60042 -13.48152 -13.31859 -13.19029 -13.04789 -12.85913 -12.63328 -12.56890 -12.10509 -11.70405 -11.62770 -11.33581 -11.12588 -10.75962 -10.31304 -10.00300 -9.75249 -9.69060 -9.63202 -9.57843 -9.44993 -9.41659 -8.57608 -8.43405 -7.56201 -7.49141 -7.07079 -6.84293 -5.33852 -1.37085 0.52054 0.69973 1.83452 1.89716 2.91836 3.41044 3.98745 4.14727 4.20192 4.41819 4.60509 4.68772 4.85871 4.97463 5.07197 5.12946 5.19659 5.25348 5.36283 5.40977 5.48365 5.53437 5.64206 5.67677 5.77322 5.78384 5.87926 5.90518 5.98168 6.08078 6.19213 6.27314 6.32713 6.40785 6.46937 6.56475 6.71130 6.76329 6.80323 6.93197 7.06431 7.25671 7.31225 7.34184 7.53001 7.64270 7.92064 10.54866 10.95984 Molecular weight = 313.15amu Principal moments of inertia in cm(-1) A = 0.016936 B = 0.003634 C = 0.003491 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1652.867057 B = 7703.166376 C = 8018.839918 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.674 6.674 2 C 0.518 3.482 3 O -0.684 6.684 4 C -0.119 4.119 5 C 0.020 3.980 6 C -0.122 4.122 7 C -0.089 4.089 8 C -0.179 4.179 9 C 0.213 3.787 10 N -0.646 5.646 11 C 0.152 3.848 12 C -0.117 4.117 13 C -0.075 4.075 14 C -0.131 4.131 15 C -0.084 4.084 16 C -0.127 4.127 17 C 0.169 3.831 18 O -0.607 6.607 19 O -0.601 6.601 20 C -0.138 4.138 21 C -0.118 4.118 22 C -0.128 4.128 23 C -0.114 4.114 24 H 0.123 0.877 25 H 0.124 0.876 26 H 0.122 0.878 27 H 0.408 0.592 28 H 0.084 0.916 29 H 0.102 0.898 30 H 0.148 0.852 31 H 0.140 0.860 32 H 0.146 0.854 33 H 0.151 0.849 34 H 0.302 0.698 35 H 0.296 0.704 36 H 0.124 0.876 37 H 0.068 0.932 38 H 0.066 0.934 39 H 0.097 0.903 40 H 0.051 0.949 41 H 0.062 0.938 42 H 0.068 0.932 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.135 -25.214 8.029 26.462 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 -0.589 6.589 2 C 0.351 3.649 3 O -0.600 6.600 4 C -0.122 4.122 5 C 0.019 3.981 6 C -0.141 4.141 7 C -0.108 4.108 8 C -0.200 4.200 9 C 0.106 3.894 10 N -0.289 5.289 11 C 0.028 3.972 12 C -0.118 4.118 13 C -0.094 4.094 14 C -0.148 4.148 15 C -0.102 4.102 16 C -0.146 4.146 17 C 0.146 3.854 18 O -0.418 6.418 19 O -0.415 6.415 20 C -0.159 4.159 21 C -0.155 4.155 22 C -0.166 4.166 23 C -0.152 4.152 24 H 0.141 0.859 25 H 0.142 0.858 26 H 0.140 0.860 27 H 0.244 0.756 28 H 0.102 0.898 29 H 0.120 0.880 30 H 0.165 0.835 31 H 0.158 0.842 32 H 0.164 0.836 33 H 0.169 0.831 34 H 0.131 0.869 35 H 0.128 0.872 36 H 0.142 0.858 37 H 0.087 0.913 38 H 0.085 0.915 39 H 0.115 0.885 40 H 0.070 0.930 41 H 0.081 0.919 42 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges -0.857 -24.034 7.375 25.155 hybrid contribution -0.169 -0.171 0.477 0.534 sum -1.026 -24.205 7.852 25.467 Atomic orbital electron populations 1.90714 1.17304 1.89440 1.61405 1.17573 0.85985 0.84670 0.76680 1.90617 1.73849 1.32708 1.62777 1.22731 0.93773 0.98078 0.97614 1.19542 0.93861 0.92677 0.92032 1.21184 0.99834 0.96068 0.97041 1.20892 0.95542 0.96147 0.98179 1.20660 1.04058 1.03139 0.92102 1.17960 0.90238 0.93014 0.88155 1.45095 1.40070 1.31025 1.12740 1.20653 0.93114 0.88902 0.94531 1.20148 0.97145 0.94979 0.99506 1.21177 0.99540 0.94744 0.93946 1.21414 0.96181 1.00563 0.96679 1.21306 0.97137 0.92376 0.99426 1.21554 1.02093 0.98054 0.92856 1.30714 0.91520 0.76554 0.86586 1.94253 1.94343 1.32675 1.20571 1.94336 1.98583 1.20162 1.28412 1.20545 0.98512 0.95652 1.01165 1.22721 0.95612 0.99778 0.97390 1.22732 0.95448 1.02147 0.96238 1.22685 0.96448 0.99229 0.96822 0.85857 0.85766 0.85962 0.75605 0.89788 0.88021 0.83476 0.84206 0.83646 0.83123 0.86863 0.87221 0.85840 0.91347 0.91526 0.88477 0.92984 0.91925 0.91333 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 -0.67 -24.51 17.03 -20.23 -0.34 -24.85 16 2 C 0.52 16.74 7.24 36.01 0.26 17.00 16 3 O -0.68 -23.74 16.16 -20.22 -0.33 -24.06 16 4 C -0.12 -2.89 1.05 -156.00 -0.16 -3.05 16 5 C 0.02 0.43 4.31 -104.66 -0.45 -0.02 16 6 C -0.12 -2.27 9.02 -39.55 -0.36 -2.63 16 7 C -0.09 -1.37 10.04 -39.61 -0.40 -1.77 16 8 C -0.18 -2.68 9.31 -39.38 -0.37 -3.05 16 9 C 0.21 3.59 6.65 -83.79 -0.56 3.03 16 10 N -0.65 -9.01 5.72 -59.81 -0.34 -9.35 16 11 C 0.15 1.60 4.68 -5.20 -0.02 1.58 16 12 C -0.12 -1.11 5.25 -104.29 -0.55 -1.66 16 13 C -0.08 -0.46 9.66 -39.63 -0.38 -0.84 16 14 C -0.13 -0.65 10.04 -39.48 -0.40 -1.05 16 15 C -0.08 -0.49 10.04 -39.63 -0.40 -0.88 16 16 C -0.13 -1.16 9.90 -39.25 -0.39 -1.55 16 17 C 0.17 2.11 8.92 -38.73 -0.35 1.76 16 18 O -0.61 -14.64 17.89 -57.73 -1.03 -15.68 16 19 O -0.60 -13.88 16.82 -57.73 -0.97 -14.85 16 20 C -0.14 -2.81 9.02 -39.38 -0.36 -3.16 16 21 C -0.12 -2.42 6.04 -25.92 -0.16 -2.58 16 22 C -0.13 -2.56 7.63 -25.91 -0.20 -2.76 16 23 C -0.11 -2.36 6.85 -25.92 -0.18 -2.54 16 24 H 0.12 2.13 7.04 -52.49 -0.37 1.76 16 25 H 0.12 1.48 8.06 -52.49 -0.42 1.06 16 26 H 0.12 1.42 6.73 -52.49 -0.35 1.07 16 27 H 0.41 5.70 8.48 -40.82 -0.35 5.35 16 28 H 0.08 0.61 7.74 -51.93 -0.40 0.21 16 29 H 0.10 1.26 4.90 -51.93 -0.25 1.00 16 30 H 0.15 0.52 7.98 -52.49 -0.42 0.10 16 31 H 0.14 0.32 8.06 -52.48 -0.42 -0.10 16 32 H 0.15 0.43 8.06 -52.49 -0.42 0.01 16 33 H 0.15 1.29 8.06 -52.49 -0.42 0.87 16 34 H 0.30 5.60 8.85 45.56 0.40 6.01 16 35 H 0.30 5.22 6.83 45.56 0.31 5.53 16 36 H 0.12 2.57 8.02 -52.49 -0.42 2.15 16 37 H 0.07 1.17 7.46 -51.93 -0.39 0.78 16 38 H 0.07 1.47 8.10 -51.93 -0.42 1.05 16 39 H 0.10 2.21 7.03 -51.93 -0.37 1.85 16 40 H 0.05 0.84 8.14 -51.93 -0.42 0.42 16 41 H 0.06 1.37 8.09 -51.93 -0.42 0.95 16 42 H 0.07 1.19 8.09 -51.93 -0.42 0.77 16 LS Contribution 355.01 15.07 5.35 5.35 Total: -1.00 -47.73 355.01 -9.05 -56.78 By element: Atomic # 1 Polarization: 36.81 SS G_CDS: -5.98 Total: 30.83 kcal Atomic # 6 Polarization: 1.24 SS G_CDS: -5.40 Total: -4.16 kcal Atomic # 7 Polarization: -9.01 SS G_CDS: -0.34 Total: -9.35 kcal Atomic # 8 Polarization: -76.77 SS G_CDS: -2.68 Total: -79.45 kcal Total LS contribution 5.35 Total: 5.35 kcal Total: -47.73 -9.05 -56.78 kcal The number of atoms in the molecule is 42 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. REAL300018654521.mol2 43 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 147.175 kcal (2) G-P(sol) polarization free energy of solvation -47.734 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 99.440 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.050 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.784 kcal (6) G-S(sol) free energy of system = (1) + (5) 90.391 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.84 seconds