Wall clock time and date at job start Fri Jan 17 2020 00:24:39 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 C 2 2 C 1.53001 * 1 3 3 C 1.52999 * 111.25796 * 2 1 4 4 O 1.46483 * 111.05128 * 234.76155 * 2 1 3 5 5 C 1.46003 * 101.80617 * 241.80139 * 4 2 1 6 6 C 1.52998 * 117.30262 * 179.56816 * 5 4 2 7 7 N 1.46907 * 109.47519 * 57.71081 * 6 5 4 8 8 H 1.00896 * 109.46479 * 59.99644 * 7 6 5 9 9 H 1.00903 * 109.46694 * 299.99777 * 7 6 5 10 10 C 1.46898 * 109.47064 * 180.02562 * 7 6 5 11 11 C 1.50707 * 109.46680 * 180.02562 * 10 7 6 12 12 C 1.37957 * 120.05786 * 259.97118 * 11 10 7 13 13 C 1.38385 * 120.11929 * 180.02562 * 12 11 10 14 14 C 1.38351 * 120.24788 * 359.70687 * 13 12 11 15 15 C 1.37999 * 120.11891 * 0.55373 * 14 13 12 16 16 C 1.39371 * 119.87493 * 359.46785 * 15 14 13 17 Xx 1.57001 * 120.12280 * 180.23641 * 16 15 14 18 17 O 1.42002 * 119.99840 * 359.97438 * 17 16 15 19 18 O 1.41994 * 120.00289 * 180.02562 * 17 16 15 20 19 C 1.55597 * 109.45195 * 318.90106 * 5 4 2 21 20 C 1.56042 * 80.83763 * 59.71395 * 20 5 4 22 21 C 1.50706 * 120.46701 * 163.64659 * 21 20 5 23 22 O 1.21918 * 119.99706 * 316.37719 * 22 21 20 24 23 O 1.21914 * 119.99895 * 136.38026 * 22 21 20 25 24 C 1.54822 * 103.95644 * 45.01559 * 5 4 2 26 25 H 1.08997 * 109.47008 * 294.95528 * 1 2 3 27 26 H 1.09007 * 109.46422 * 54.95022 * 1 2 3 28 27 H 1.08991 * 109.47258 * 174.94848 * 1 2 3 29 28 H 1.09000 * 109.47134 * 185.05241 * 3 2 1 30 29 H 1.09009 * 109.46578 * 305.04743 * 3 2 1 31 30 H 1.08994 * 109.47205 * 65.04860 * 3 2 1 32 31 H 1.08999 * 109.47171 * 297.71023 * 6 5 4 33 32 H 1.09000 * 109.47374 * 177.71556 * 6 5 4 34 33 H 1.08996 * 109.47265 * 60.00085 * 10 7 6 35 34 H 1.08999 * 109.46805 * 299.99533 * 10 7 6 36 35 H 1.07993 * 119.93853 * 0.02822 * 12 11 10 37 36 H 1.08002 * 119.87762 * 179.97438 * 13 12 11 38 37 H 1.08004 * 119.94524 * 180.29672 * 14 13 12 39 38 H 1.08002 * 120.06557 * 179.75064 * 15 14 13 40 39 H 0.96697 * 114.00014 * 180.02562 * 18 17 16 41 40 H 0.96702 * 113.99903 * 179.97438 * 19 17 16 42 41 H 1.08994 * 114.63272 * 172.70023 * 20 5 4 43 42 H 1.09006 * 114.63283 * 306.72801 * 20 5 4 44 43 H 1.08997 * 114.55733 * 47.47022 * 25 5 4 45 44 H 1.09007 * 114.55061 * 181.20092 * 25 5 4 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0847 1.4259 0.0000 4 8 2.0562 -0.7888 -1.1166 5 6 2.7937 -1.8384 -0.4194 6 6 3.4952 -2.8923 -1.2785 7 7 4.4395 -2.2320 -2.1898 8 1 5.1263 -1.7246 -1.6524 9 1 3.9385 -1.5908 -2.7865 10 6 5.1124 -3.2440 -3.0150 11 6 6.0816 -2.5666 -3.9494 12 6 5.7322 -2.3446 -5.2654 13 6 6.6214 -1.7232 -6.1246 14 6 7.8622 -1.3157 -5.6683 15 6 8.2242 -1.5375 -4.3552 16 6 7.3329 -2.1633 -3.4856 17 8 9.0121 -2.0026 -1.5197 18 8 6.8266 -3.0518 -1.1055 19 6 3.5598 -1.2204 0.7857 20 6 2.1032 -0.8382 1.1947 21 6 1.7921 -0.4160 2.6076 22 8 2.2692 -1.0303 3.5464 23 8 1.0634 0.5399 2.8117 24 6 1.8306 -2.2864 0.7070 25 1 -0.3633 0.4336 0.9317 26 1 -0.3632 0.5902 -0.8414 27 1 -0.3633 -1.0236 -0.0905 28 1 3.1705 1.3933 -0.0905 29 1 1.6664 1.9784 -0.8414 30 1 1.8125 1.9217 0.9317 31 1 2.7531 -3.4405 -1.8590 32 1 4.0363 -3.5851 -0.6340 33 1 4.3701 -3.7917 -3.5955 34 1 5.6535 -3.9369 -2.3707 35 1 4.7630 -2.6563 -5.6257 36 1 6.3439 -1.5517 -7.1542 37 1 8.5505 -0.8268 -6.3419 38 1 9.1947 -1.2227 -4.0009 39 1 9.1698 -2.1993 -0.5861 40 1 7.1639 -3.1623 -0.2060 41 1 4.0394 -1.9480 1.4404 42 1 4.1977 -0.3736 0.5326 43 1 0.8067 -2.4695 0.3813 44 1 2.2264 -3.0663 1.3577 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=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 REAL300018526580.mol2 45 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 00:24:39 Heat of formation + Delta-G solvation = 126.117418 kcal Electronic energy + Delta-G solvation = -28888.244072 eV Core-core repulsion = 24740.949671 eV Total energy + Delta-G solvation = -4147.294401 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.173 amu Computer time = 2.09 seconds Orbital eigenvalues (eV) -43.31393 -42.31673 -40.71906 -37.66162 -35.27894 -34.50514 -33.86161 -33.49282 -33.20625 -33.08476 -32.83046 -30.10143 -28.41384 -27.97415 -25.70776 -25.03976 -24.71429 -23.89302 -21.78265 -21.45671 -21.01771 -19.60449 -18.74049 -18.34215 -17.77839 -17.58981 -17.00674 -16.74114 -16.48267 -16.37236 -15.81973 -15.71973 -15.46852 -15.36647 -15.03710 -14.87142 -14.73471 -14.31861 -14.27222 -14.06123 -13.85223 -13.74905 -13.47825 -13.10636 -12.95849 -12.73313 -12.46696 -12.25353 -12.11206 -11.98788 -11.77927 -11.74466 -11.64603 -10.95154 -10.78743 -10.64267 -10.53245 -8.69259 -8.56394 -8.23220 -7.02983 -3.91490 -1.71748 -1.39445 -0.01060 1.00737 1.39320 1.75848 1.82044 2.17480 2.19622 2.33870 2.50495 2.62782 2.65046 2.70994 2.84762 3.01997 3.07353 3.26772 3.34836 3.42131 3.42994 3.52675 3.56508 3.67888 3.77539 3.93014 4.03811 4.08360 4.40488 4.54271 4.63736 4.79453 4.87773 4.94180 4.99418 5.13196 5.17655 5.23370 5.29949 5.43286 5.55073 5.62082 5.75433 5.85283 6.00248 6.09065 9.48922 9.85629 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C 0.133 3.867 3 C -0.144 4.144 4 O -0.371 6.371 5 C 0.011 3.989 6 C 0.051 3.949 7 N -0.498 5.498 8 H 0.436 0.564 9 H 0.424 0.576 10 C 0.045 3.955 11 C -0.139 4.139 12 C -0.058 4.058 13 C -0.105 4.105 14 C -0.044 4.044 15 C -0.110 4.110 16 C 0.314 3.686 17 O -0.582 6.582 18 O -0.727 6.727 19 C -0.131 4.131 20 C -0.161 4.161 21 C 0.526 3.474 22 O -0.682 6.682 23 O -0.674 6.674 24 C -0.130 4.130 25 H 0.097 0.903 26 H 0.055 0.945 27 H 0.054 0.946 28 H 0.049 0.951 29 H 0.055 0.945 30 H 0.094 0.906 31 H 0.134 0.866 32 H 0.146 0.854 33 H 0.141 0.859 34 H 0.171 0.829 35 H 0.175 0.825 36 H 0.167 0.833 37 H 0.175 0.825 38 H 0.181 0.819 39 H 0.356 0.644 40 H 0.348 0.652 41 H 0.112 0.888 42 H 0.069 0.931 43 H 0.079 0.921 44 H 0.103 0.897 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.572 -8.478 -29.878 33.506 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 C -0.203 4.203 2 C 0.096 3.904 3 C -0.201 4.201 4 O -0.292 6.292 5 C -0.029 4.029 6 C -0.072 4.072 7 N 0.009 4.991 8 H 0.273 0.727 9 H 0.255 0.745 10 C -0.077 4.077 11 C -0.140 4.140 12 C -0.076 4.076 13 C -0.122 4.122 14 C -0.062 4.062 15 C -0.127 4.127 16 C 0.301 3.699 17 O -0.412 6.412 18 O -0.560 6.560 19 C -0.168 4.168 20 C -0.164 4.164 21 C 0.359 3.641 22 O -0.597 6.597 23 O -0.589 6.589 24 C -0.168 4.168 25 H 0.116 0.884 26 H 0.074 0.926 27 H 0.073 0.927 28 H 0.068 0.932 29 H 0.074 0.926 30 H 0.113 0.887 31 H 0.152 0.848 32 H 0.164 0.836 33 H 0.159 0.841 34 H 0.188 0.812 35 H 0.192 0.808 36 H 0.185 0.815 37 H 0.192 0.808 38 H 0.198 0.802 39 H 0.194 0.806 40 H 0.187 0.813 41 H 0.131 0.869 42 H 0.087 0.913 43 H 0.098 0.902 44 H 0.121 0.879 Dipole moment (debyes) X Y Z Total from point charges 12.045 -8.412 -31.043 34.344 hybrid contribution 0.875 -0.143 1.724 1.939 sum 12.920 -8.556 -29.319 33.162 Atomic orbital electron populations 1.21949 0.92310 1.01995 1.03999 1.22865 0.94587 0.91107 0.81876 1.21904 0.99899 0.94308 1.03977 1.89692 1.68533 1.40890 1.30113 1.24377 0.97380 0.90926 0.90258 1.23277 0.92875 0.96797 0.94205 1.44189 1.18755 1.18125 1.18006 0.72739 0.74471 1.22589 0.97321 0.92104 0.95679 1.20145 0.93062 1.06129 0.94656 1.21561 1.01730 0.96604 0.87713 1.21896 0.92809 0.95242 1.02283 1.21704 0.97326 0.96569 0.90625 1.21949 1.03233 0.97975 0.89547 1.29036 0.90057 0.99128 0.51648 1.93410 1.33832 1.83697 1.30236 1.93042 1.47702 1.84304 1.30931 1.24339 0.96965 1.00953 0.94577 1.26104 0.94398 0.93496 1.02375 1.17141 0.80407 0.82892 0.83646 1.90700 1.62275 1.62900 1.43871 1.90665 1.46292 1.35251 1.86679 1.24247 0.98762 0.99073 0.94721 0.88435 0.92646 0.92706 0.93189 0.92597 0.88679 0.84815 0.83640 0.84113 0.81208 0.80757 0.81521 0.80757 0.80154 0.80566 0.81336 0.86931 0.91259 0.90218 0.87888 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 30. 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 C -0.15 -0.97 8.89 37.16 0.33 -0.63 16 2 C 0.13 0.76 0.82 -88.57 -0.07 0.69 16 3 C -0.14 -0.83 8.99 37.16 0.33 -0.50 16 4 O -0.37 0.05 11.21 -35.23 -0.39 -0.35 16 5 C 0.01 -0.03 2.12 -96.75 -0.20 -0.23 16 6 C 0.05 -0.55 5.67 -3.82 -0.02 -0.57 16 7 N -0.50 7.04 1.59 -115.05 -0.18 6.85 16 8 H 0.44 -5.33 7.05 -39.29 -0.28 -5.61 16 9 H 0.42 -6.81 8.45 -39.29 -0.33 -7.15 16 10 C 0.04 -0.68 4.64 -4.97 -0.02 -0.70 16 11 C -0.14 1.91 5.38 -104.29 -0.56 1.35 16 12 C -0.06 0.89 9.66 -39.63 -0.38 0.51 16 13 C -0.10 1.51 10.04 -39.49 -0.40 1.12 16 14 C -0.04 0.58 10.03 -39.63 -0.40 0.19 16 15 C -0.11 1.17 9.75 -39.25 -0.38 0.79 16 16 C 0.31 -3.10 9.76 -38.73 -0.38 -3.48 16 17 O -0.58 0.85 17.25 -57.73 -1.00 -0.14 16 18 O -0.73 4.36 12.36 -57.73 -0.71 3.64 16 19 C -0.13 -0.34 7.40 -30.08 -0.22 -0.56 16 20 C -0.16 -1.42 1.20 -159.27 -0.19 -1.61 16 21 C 0.53 9.76 7.73 36.01 0.28 10.04 16 22 O -0.68 -15.39 17.96 -20.22 -0.36 -15.75 16 23 O -0.67 -14.65 15.11 -20.22 -0.31 -14.96 16 24 C -0.13 -0.46 7.17 -30.95 -0.22 -0.68 16 25 H 0.10 1.04 6.76 -51.93 -0.35 0.68 16 26 H 0.05 0.25 8.14 -51.93 -0.42 -0.18 16 27 H 0.05 0.30 6.58 -51.93 -0.34 -0.04 16 28 H 0.05 0.20 7.18 -51.93 -0.37 -0.17 16 29 H 0.06 0.20 8.14 -51.92 -0.42 -0.22 16 30 H 0.09 0.94 7.07 -51.93 -0.37 0.57 16 31 H 0.13 -1.79 8.14 -51.93 -0.42 -2.21 16 32 H 0.15 -1.64 8.14 -51.93 -0.42 -2.06 16 33 H 0.14 -2.63 8.00 -51.93 -0.42 -3.04 16 34 H 0.17 -2.18 5.77 -51.93 -0.30 -2.48 16 35 H 0.18 -3.18 8.03 -52.49 -0.42 -3.61 16 36 H 0.17 -2.67 8.06 -52.49 -0.42 -3.09 16 37 H 0.18 -2.59 8.06 -52.48 -0.42 -3.02 16 38 H 0.18 -1.75 7.77 -52.49 -0.41 -2.16 16 39 H 0.36 -1.15 8.90 45.56 0.41 -0.75 16 40 H 0.35 -1.81 8.90 45.56 0.41 -1.40 16 41 H 0.11 0.33 7.83 -51.93 -0.41 -0.08 16 42 H 0.07 0.13 7.24 -51.93 -0.38 -0.25 16 43 H 0.08 0.30 6.52 -51.93 -0.34 -0.04 16 44 H 0.10 0.36 7.83 -51.93 -0.41 -0.04 16 LS Contribution 353.32 15.07 5.32 5.32 Total: 0.00 -39.02 353.32 -6.99 -46.01 By element: Atomic # 1 Polarization: -29.50 SS G_CDS: -6.84 Total: -36.34 kcal Atomic # 6 Polarization: 8.22 SS G_CDS: -2.51 Total: 5.70 kcal Atomic # 7 Polarization: 7.04 SS G_CDS: -0.18 Total: 6.85 kcal Atomic # 8 Polarization: -24.78 SS G_CDS: -2.77 Total: -27.55 kcal Total LS contribution 5.32 Total: 5.32 kcal Total: -39.02 -6.99 -46.01 kcal The number of atoms in the molecule is 44 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. REAL300018526580.mol2 45 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 172.126 kcal (2) G-P(sol) polarization free energy of solvation -39.023 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 133.103 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.985 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.008 kcal (6) G-S(sol) free energy of system = (1) + (5) 126.117 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.09 seconds