Wall clock time and date at job start Fri Jan 17 2020 00:11:26 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= 0 * 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 1.21927 * 1 3 3 O 1.21926 * 119.99460 * 2 1 4 4 C 1.50693 * 120.00103 * 180.02562 * 2 1 3 5 5 C 1.53002 * 112.85321 * 9.66826 * 4 2 1 6 6 C 1.53000 * 109.46806 * 48.80420 * 5 4 2 7 7 C 1.53001 * 109.46886 * 180.02562 * 6 5 4 8 8 C 1.53000 * 109.46886 * 179.97438 * 7 6 5 9 9 N 1.46901 * 109.46769 * 179.97438 * 8 7 6 10 10 H 1.00901 * 109.47628 * 59.99844 * 9 8 7 11 11 H 1.00902 * 109.47123 * 299.99304 * 9 8 7 12 12 C 1.46902 * 109.46784 * 180.02562 * 9 8 7 13 13 C 1.50703 * 109.46927 * 179.97438 * 12 9 8 14 14 C 1.37951 * 120.06375 * 259.99568 * 13 12 9 15 15 C 1.38388 * 120.12305 * 179.97438 * 14 13 12 16 16 C 1.38353 * 120.24469 * 0.04488 * 15 14 13 17 17 C 1.37990 * 120.12105 * 359.97438 * 16 15 14 18 18 C 1.39366 * 119.87694 * 359.72588 * 17 16 15 19 Xx 1.57001 * 120.12353 * 180.27628 * 18 17 16 20 19 O 1.41992 * 120.00395 * 180.27393 * 19 18 17 21 20 O 1.42005 * 119.99704 * 0.26543 * 19 18 17 22 21 C 1.53790 * 113.68852 * 140.93718 * 4 2 1 23 22 C 1.53784 * 87.08153 * 89.12824 * 22 4 2 24 23 C 1.53778 * 87.08202 * 25.43127 * 23 22 4 25 24 H 1.09002 * 109.46838 * 288.80777 * 5 4 2 26 25 H 1.09001 * 109.47142 * 168.80326 * 5 4 2 27 26 H 1.08992 * 109.47399 * 60.00048 * 6 5 4 28 27 H 1.09001 * 109.47194 * 299.99875 * 6 5 4 29 28 H 1.08992 * 109.47514 * 59.99566 * 7 6 5 30 29 H 1.09001 * 109.46652 * 299.99655 * 7 6 5 31 30 H 1.09002 * 109.47398 * 59.99503 * 8 7 6 32 31 H 1.09001 * 109.47194 * 299.99323 * 8 7 6 33 32 H 1.09001 * 109.47165 * 299.99516 * 12 9 8 34 33 H 1.08992 * 109.47412 * 59.99679 * 12 9 8 35 34 H 1.08003 * 119.93553 * 359.97438 * 14 13 12 36 35 H 1.08001 * 119.87936 * 180.02562 * 15 14 13 37 36 H 1.08007 * 119.93525 * 179.97438 * 16 15 14 38 37 H 1.07999 * 120.06075 * 180.02562 * 17 16 15 39 38 H 0.96702 * 114.00328 * 179.97438 * 20 19 18 40 39 H 0.96700 * 114.00070 * 179.97438 * 21 19 18 41 40 H 1.09004 * 113.60954 * 203.67325 * 22 4 2 42 41 H 1.08995 * 113.61280 * 334.57911 * 22 4 2 43 42 H 1.09002 * 113.60958 * 270.88595 * 23 22 4 44 43 H 1.08999 * 113.69246 * 139.98987 * 23 22 4 45 44 H 1.09001 * 113.61462 * 220.02206 * 24 23 22 46 45 H 1.08995 * 113.69071 * 89.12949 * 24 23 22 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0560 0.0000 4 6 1.9728 -1.3050 -0.0006 5 6 1.0662 -2.5145 -0.2379 6 6 0.1692 -2.2496 -1.4487 7 6 -0.7378 -3.4588 -1.6857 8 6 -1.6353 -3.1936 -2.8961 9 7 -2.5057 -4.3549 -3.1239 10 1 -3.0787 -4.5111 -2.3082 11 1 -1.9388 -5.1711 -3.2981 12 6 -3.3670 -4.1005 -4.2865 13 6 -4.2595 -5.2920 -4.5206 14 6 -3.9405 -6.2132 -5.4967 15 6 -4.7590 -7.3081 -5.7124 16 6 -5.9012 -7.4849 -4.9521 17 6 -6.2302 -6.5695 -3.9733 18 6 -5.4062 -5.4683 -3.7476 19 8 -4.9334 -3.3026 -2.4072 20 8 -6.9403 -4.6086 -1.8454 21 6 3.2287 -1.2930 -0.8881 22 6 3.9984 -0.7880 0.3438 23 6 2.9190 -1.4706 1.2004 24 1 0.4469 -2.6828 0.6432 25 1 1.6787 -3.3964 -0.4255 26 1 0.7883 -2.0812 -2.3297 27 1 -0.4433 -1.3677 -1.2611 28 1 -1.3570 -3.6268 -0.8046 29 1 -0.1256 -4.3409 -1.8731 30 1 -1.0165 -3.0253 -3.7774 31 1 -2.2476 -2.3116 -2.7082 32 1 -3.9796 -3.2186 -4.0989 33 1 -2.7479 -3.9321 -5.1675 34 1 -3.0504 -6.0797 -6.0936 35 1 -4.5052 -8.0271 -6.4773 36 1 -6.5366 -8.3410 -5.1249 37 1 -7.1218 -6.7087 -3.3801 38 1 -5.2398 -2.7180 -1.7005 39 1 -7.0814 -3.9171 -1.1843 40 1 3.5381 -2.2840 -1.2202 41 1 3.1819 -0.5683 -1.7009 42 1 4.0082 0.2979 0.4376 43 1 4.9881 -1.2314 0.4539 44 1 2.6222 -0.8894 2.0734 45 1 3.1425 -2.5101 1.4400 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) 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=0 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 REAL300018443955.mol2 46 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 00:11:26 Heat of formation + Delta-G solvation = 120.433296 kcal Electronic energy + Delta-G solvation = -25635.461956 eV Core-core repulsion = 21779.291787 eV Total energy + Delta-G solvation = -3856.170169 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.189 amu Computer time = 3.52 seconds Orbital eigenvalues (eV) -42.78055 -41.00868 -40.18245 -36.68710 -36.20022 -34.35956 -33.63447 -33.27949 -32.98969 -32.90098 -30.67541 -28.31154 -26.39251 -25.80468 -24.91493 -24.16406 -23.34846 -22.15264 -21.20185 -20.93562 -19.35620 -18.37749 -18.04059 -17.71749 -17.59576 -16.93450 -16.64511 -16.24419 -15.80361 -15.72353 -15.53161 -15.46292 -15.28885 -14.70435 -14.55606 -14.35798 -14.20858 -14.12660 -13.72143 -13.69396 -13.25035 -13.01045 -12.84818 -12.46561 -12.26571 -11.87799 -11.66588 -11.59055 -11.51574 -11.50705 -11.33564 -11.01660 -10.47194 -10.24554 -10.20331 -8.72021 -8.59708 -7.87775 -7.00420 -3.76105 -1.62185 -1.30525 0.06778 1.08538 1.49271 1.87841 2.02412 2.24430 2.37297 2.51792 2.70923 2.77955 2.81806 2.98683 3.09018 3.23725 3.41566 3.48956 3.50656 3.77996 3.84312 3.96642 3.99664 4.00561 4.10908 4.16220 4.39873 4.52687 4.66134 4.72736 4.79651 4.97636 5.15666 5.31938 5.37846 5.41860 5.57368 5.69333 5.73245 5.90433 5.95027 5.99024 6.07150 6.27127 6.27814 6.45711 9.38387 9.78679 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.665 6.665 2 C 0.513 3.487 3 O -0.661 6.661 4 C -0.140 4.140 5 C -0.077 4.077 6 C -0.133 4.133 7 C -0.141 4.141 8 C -0.003 4.003 9 N -0.499 5.499 10 H 0.434 0.566 11 H 0.414 0.586 12 C 0.046 3.954 13 C -0.140 4.140 14 C -0.062 4.062 15 C -0.108 4.108 16 C -0.048 4.048 17 C -0.111 4.111 18 C 0.305 3.695 19 O -0.740 6.740 20 O -0.605 6.605 21 C -0.119 4.119 22 C -0.133 4.133 23 C -0.122 4.122 24 H 0.059 0.941 25 H 0.045 0.955 26 H 0.056 0.944 27 H 0.122 0.878 28 H 0.082 0.918 29 H 0.072 0.928 30 H 0.125 0.875 31 H 0.136 0.864 32 H 0.171 0.829 33 H 0.138 0.862 34 H 0.172 0.828 35 H 0.164 0.836 36 H 0.172 0.828 37 H 0.179 0.821 38 H 0.345 0.655 39 H 0.351 0.649 40 H 0.065 0.935 41 H 0.063 0.937 42 H 0.096 0.904 43 H 0.053 0.947 44 H 0.062 0.938 45 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.727 -25.800 -18.330 34.112 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 -0.583 6.583 2 C 0.348 3.652 3 O -0.575 6.575 4 C -0.142 4.142 5 C -0.115 4.115 6 C -0.170 4.170 7 C -0.179 4.179 8 C -0.124 4.124 9 N 0.009 4.991 10 H 0.271 0.729 11 H 0.244 0.756 12 C -0.076 4.076 13 C -0.141 4.141 14 C -0.080 4.080 15 C -0.126 4.126 16 C -0.066 4.066 17 C -0.129 4.129 18 C 0.291 3.709 19 O -0.572 6.572 20 O -0.433 6.433 21 C -0.157 4.157 22 C -0.170 4.170 23 C -0.160 4.160 24 H 0.077 0.923 25 H 0.064 0.936 26 H 0.075 0.925 27 H 0.140 0.860 28 H 0.101 0.899 29 H 0.091 0.909 30 H 0.143 0.857 31 H 0.154 0.846 32 H 0.188 0.812 33 H 0.156 0.844 34 H 0.189 0.811 35 H 0.182 0.818 36 H 0.189 0.811 37 H 0.196 0.804 38 H 0.183 0.817 39 H 0.189 0.811 40 H 0.084 0.916 41 H 0.081 0.919 42 H 0.115 0.885 43 H 0.071 0.929 44 H 0.081 0.919 45 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges -12.633 -26.084 -19.493 34.928 hybrid contribution -0.469 0.643 1.699 1.876 sum -13.101 -25.441 -17.794 33.698 Atomic orbital electron populations 1.90498 1.17552 1.86924 1.63301 1.17863 0.85904 0.85495 0.75942 1.90685 1.73356 1.32276 1.61171 1.23410 0.94529 0.99083 0.97207 1.21146 0.96891 0.96069 0.97348 1.21944 0.98492 0.97853 0.98745 1.22132 0.98354 1.02250 0.95126 1.24015 0.95376 0.88420 1.04634 1.44375 1.17873 1.18266 1.18578 0.72902 0.75630 1.22544 0.94758 1.00754 0.89495 1.20130 0.96156 0.99629 0.98219 1.21511 1.01031 0.91377 0.94130 1.21845 0.93475 0.97768 0.99511 1.21666 0.96940 0.97342 0.90626 1.21903 1.02477 0.90182 0.98317 1.29143 0.91556 0.74549 0.75633 1.93031 1.57646 1.49314 1.57247 1.93411 1.46436 1.45819 1.57595 1.22729 0.96169 0.99514 0.97270 1.22774 0.95822 1.02243 0.96152 1.22722 0.96817 0.99344 0.97109 0.92273 0.93622 0.92513 0.86021 0.89946 0.90924 0.85654 0.84584 0.81230 0.84417 0.81102 0.81827 0.81081 0.80432 0.81689 0.81146 0.91632 0.91864 0.88542 0.92862 0.91945 0.91248 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 -0.66 -13.12 14.67 -20.23 -0.30 -13.41 16 2 C 0.51 9.49 6.84 36.00 0.25 9.73 16 3 O -0.66 -15.02 16.16 -20.23 -0.33 -15.35 16 4 C -0.14 -1.56 1.00 -154.84 -0.15 -1.72 16 5 C -0.08 -0.43 4.50 -26.73 -0.12 -0.55 16 6 C -0.13 -0.26 4.79 -26.73 -0.13 -0.39 16 7 C -0.14 0.93 5.44 -26.73 -0.15 0.79 16 8 C 0.00 0.03 5.37 -3.82 -0.02 0.01 16 9 N -0.50 7.92 1.59 -115.06 -0.18 7.74 16 10 H 0.43 -6.17 7.02 -39.29 -0.28 -6.45 16 11 H 0.41 -8.18 8.66 -39.29 -0.34 -8.52 16 12 C 0.05 -0.68 4.64 -4.97 -0.02 -0.71 16 13 C -0.14 1.89 5.38 -104.29 -0.56 1.33 16 14 C -0.06 0.95 9.66 -39.63 -0.38 0.57 16 15 C -0.11 1.54 10.04 -39.48 -0.40 1.14 16 16 C -0.05 0.61 10.03 -39.63 -0.40 0.21 16 17 C -0.11 1.12 9.75 -39.25 -0.38 0.74 16 18 C 0.31 -2.84 9.76 -38.72 -0.38 -3.22 16 19 O -0.74 3.36 12.34 -57.73 -0.71 2.64 16 20 O -0.61 0.12 17.25 -57.73 -1.00 -0.87 16 21 C -0.12 -1.10 7.06 -25.91 -0.18 -1.28 16 22 C -0.13 -1.36 7.63 -25.92 -0.20 -1.56 16 23 C -0.12 -1.25 7.22 -25.92 -0.19 -1.43 16 24 H 0.06 0.39 8.14 -51.93 -0.42 -0.04 16 25 H 0.05 0.13 7.94 -51.93 -0.41 -0.28 16 26 H 0.06 0.09 8.14 -51.93 -0.42 -0.33 16 27 H 0.12 0.85 5.28 -51.93 -0.27 0.58 16 28 H 0.08 -0.49 8.14 -51.93 -0.42 -0.91 16 29 H 0.07 -0.65 8.14 -51.93 -0.42 -1.08 16 30 H 0.13 -1.68 8.14 -51.93 -0.42 -2.11 16 31 H 0.14 -1.25 8.14 -51.93 -0.42 -1.67 16 32 H 0.17 -1.92 5.80 -51.93 -0.30 -2.22 16 33 H 0.14 -2.48 8.00 -51.93 -0.42 -2.90 16 34 H 0.17 -3.11 8.03 -52.48 -0.42 -3.53 16 35 H 0.16 -2.57 8.06 -52.49 -0.42 -3.00 16 36 H 0.17 -2.47 8.06 -52.48 -0.42 -2.89 16 37 H 0.18 -1.59 7.77 -52.49 -0.41 -2.00 16 38 H 0.34 -1.16 8.90 45.56 0.41 -0.75 16 39 H 0.35 -0.64 8.90 45.56 0.41 -0.24 16 40 H 0.07 0.38 7.96 -51.93 -0.41 -0.03 16 41 H 0.06 0.68 8.10 -51.93 -0.42 0.26 16 42 H 0.10 1.30 7.03 -51.93 -0.37 0.94 16 43 H 0.05 0.40 8.14 -51.93 -0.42 -0.02 16 44 H 0.06 0.76 8.09 -51.93 -0.42 0.34 16 45 H 0.07 0.49 8.10 -51.93 -0.42 0.07 16 LS Contribution 359.83 15.07 5.42 5.42 Total: 0.00 -38.55 359.83 -8.39 -46.94 By element: Atomic # 1 Polarization: -28.89 SS G_CDS: -7.88 Total: -36.77 kcal Atomic # 6 Polarization: 7.08 SS G_CDS: -3.41 Total: 3.66 kcal Atomic # 7 Polarization: 7.92 SS G_CDS: -0.18 Total: 7.74 kcal Atomic # 8 Polarization: -24.66 SS G_CDS: -2.33 Total: -26.99 kcal Total LS contribution 5.42 Total: 5.42 kcal Total: -38.55 -8.39 -46.94 kcal The number of atoms in the molecule is 45 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. REAL300018443955.mol2 46 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 167.373 kcal (2) G-P(sol) polarization free energy of solvation -38.553 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 128.820 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.387 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.940 kcal (6) G-S(sol) free energy of system = (1) + (5) 120.433 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.52 seconds