Wall clock time and date at job start Fri Jan 17 2020 01:14:26 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 1.22288 * 1 3 3 O 1.22291 * 120.00126 * 2 1 4 4 C 1.47538 * 119.99759 * 180.02562 * 2 1 3 5 5 C 1.39697 * 120.20296 * 359.97438 * 4 2 1 6 6 C 1.37806 * 119.77139 * 179.97438 * 5 4 2 7 7 C 1.38651 * 120.42890 * 359.97438 * 6 5 4 8 8 C 1.51434 * 130.20597 * 180.02562 * 7 6 5 9 9 C 1.54328 * 105.18613 * 197.23440 * 8 7 6 10 10 N 1.46898 * 110.81693 * 215.33597 * 9 8 7 11 11 H 1.00900 * 109.46733 * 48.00422 * 10 9 8 12 12 H 1.00903 * 109.46958 * 168.00127 * 10 9 8 13 13 C 1.46897 * 109.47239 * 288.00201 * 10 9 8 14 14 C 1.50693 * 109.47177 * 180.02562 * 13 10 9 15 15 C 1.37956 * 120.06007 * 255.17268 * 14 13 10 16 16 C 1.38391 * 120.11960 * 179.72311 * 15 14 13 17 17 C 1.38342 * 120.24563 * 0.54962 * 16 15 14 18 18 C 1.37997 * 120.12344 * 359.72907 * 17 16 15 19 19 C 1.39370 * 119.87355 * 359.97438 * 18 17 16 20 Xx 1.56998 * 120.11850 * 180.02562 * 19 18 17 21 20 O 1.42003 * 120.00121 * 226.70843 * 20 19 18 22 21 O 1.41999 * 119.99878 * 46.71378 * 20 19 18 23 22 C 1.54336 * 102.42109 * 333.57138 * 9 8 7 24 23 C 1.38439 * 120.10263 * 0.02562 * 7 6 5 25 24 C 1.38158 * 120.01239 * 359.97438 * 24 7 6 26 25 H 1.07991 * 120.11321 * 359.70026 * 5 4 2 27 26 H 1.08004 * 119.78597 * 180.02562 * 6 5 4 28 27 H 1.08993 * 110.29867 * 78.30409 * 8 7 6 29 28 H 1.09005 * 110.29785 * 316.16130 * 8 7 6 30 29 H 1.09006 * 110.81412 * 91.80216 * 9 8 7 31 30 H 1.09006 * 109.47025 * 300.00262 * 13 10 9 32 31 H 1.08998 * 109.46958 * 59.99618 * 13 10 9 33 32 H 1.08001 * 119.94216 * 359.97438 * 15 14 13 34 33 H 1.08008 * 119.87434 * 180.27797 * 16 15 14 35 34 H 1.08008 * 119.93551 * 179.74615 * 17 16 15 36 35 H 1.07997 * 120.06006 * 179.97438 * 18 17 16 37 36 H 0.96690 * 113.99791 * 5.54954 * 21 20 19 38 37 H 0.96700 * 114.00128 * 0.02562 * 22 20 19 39 38 H 1.09003 * 110.29842 * 267.49981 * 23 9 8 40 39 H 1.09000 * 110.30340 * 145.35370 * 23 9 8 41 40 H 1.07997 * 119.95757 * 179.97438 * 25 24 7 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0591 0.0000 4 6 1.9605 -1.2777 -0.0006 5 6 1.2663 -2.4900 -0.0006 6 6 1.9642 -3.6782 -0.0016 7 6 3.3507 -3.6782 -0.0033 8 6 4.3283 -4.8348 -0.0052 9 6 5.6762 -4.2255 0.4350 10 7 6.7947 -4.8735 -0.2629 11 1 6.5935 -4.9193 -1.2506 12 1 7.6378 -4.3390 -0.1158 13 6 6.9785 -6.2327 0.2630 14 6 8.1263 -6.8972 -0.4525 15 6 7.8798 -7.8607 -1.4086 16 6 8.9327 -8.4676 -2.0705 17 6 10.2377 -8.1205 -1.7699 18 6 10.4961 -7.1620 -0.8112 19 6 9.4393 -6.5432 -0.1459 20 8 9.0519 -5.5009 2.1939 21 8 10.6611 -4.4149 0.6838 22 6 5.5343 -2.7530 -0.0049 23 6 4.0451 -2.4805 -0.0033 24 6 3.3567 -1.2827 -0.0022 25 1 0.1864 -2.4959 0.0047 26 1 1.4277 -4.6156 -0.0021 27 1 4.4130 -5.2566 -1.0066 28 1 4.0100 -5.6001 0.7028 29 1 5.7990 -4.2968 1.5157 30 1 7.1958 -6.1832 1.3300 31 1 6.0677 -6.8100 0.1041 32 1 6.8631 -8.1390 -1.6438 33 1 8.7351 -9.2183 -2.8215 34 1 11.0558 -8.6003 -2.2866 35 1 11.5152 -6.8921 -0.5770 36 1 8.5008 -6.2865 2.3123 37 1 11.0686 -4.4644 -0.1918 38 1 5.9426 -2.6165 -1.0064 39 1 6.0399 -2.0964 0.7031 40 1 3.8992 -0.3489 -0.0018 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=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 REAL300018590357.mol2 41 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 01:14:26 Heat of formation + Delta-G solvation = 141.740805 kcal Electronic energy + Delta-G solvation = -25313.994779 eV Core-core repulsion = 21412.456868 eV Total energy + Delta-G solvation = -3901.537911 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 300.142 amu Computer time = 7.44 seconds Orbital eigenvalues (eV) -43.56593 -41.60550 -40.14398 -37.98377 -35.98192 -34.44924 -34.38542 -33.99396 -33.34712 -32.92631 -32.32003 -29.82895 -29.12312 -28.15660 -25.02614 -24.61446 -23.82016 -22.90893 -22.34787 -21.11614 -19.84350 -19.10996 -18.95952 -18.24389 -17.86351 -17.22416 -17.02275 -16.77647 -16.52820 -16.38004 -15.90908 -15.71257 -15.42437 -15.16642 -14.94837 -14.83382 -14.59191 -14.55438 -14.30562 -14.01399 -13.86180 -13.78570 -13.43087 -13.36867 -12.68179 -12.49809 -12.46738 -12.33686 -11.75916 -11.64293 -11.53150 -11.06963 -9.49087 -9.16909 -8.65597 -8.50808 -8.31120 -7.59457 -3.92153 -1.73081 -1.36321 -0.39775 0.43443 0.74559 0.98672 1.15968 1.41632 1.57480 1.93388 1.95100 2.24488 2.48873 2.50469 2.63681 2.68833 2.72820 2.73633 2.84950 2.89751 2.96636 3.29215 3.37341 3.50210 3.62062 3.68703 3.77345 3.80640 3.88329 3.92452 4.02700 4.09609 4.35119 4.82942 4.88973 5.00530 5.06397 5.08971 5.26889 5.34847 5.41949 5.68239 5.92904 6.29720 6.43157 9.48282 9.85219 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 0.515 3.485 3 O -0.677 6.677 4 C -0.112 4.112 5 C -0.074 4.074 6 C -0.110 4.110 7 C -0.127 4.127 8 C -0.081 4.081 9 C 0.022 3.978 10 N -0.500 5.500 11 H 0.425 0.575 12 H 0.435 0.565 13 C 0.036 3.964 14 C -0.153 4.153 15 C -0.057 4.057 16 C -0.108 4.108 17 C -0.053 4.053 18 C -0.113 4.113 19 C 0.159 3.841 20 O -0.540 6.540 21 O -0.491 6.491 22 C -0.086 4.086 23 C -0.125 4.125 24 C -0.061 4.061 25 H 0.137 0.863 26 H 0.119 0.881 27 H 0.091 0.909 28 H 0.099 0.901 29 H 0.156 0.844 30 H 0.151 0.849 31 H 0.150 0.850 32 H 0.166 0.834 33 H 0.159 0.841 34 H 0.166 0.834 35 H 0.168 0.832 36 H 0.324 0.676 37 H 0.338 0.662 38 H 0.093 0.907 39 H 0.104 0.896 40 H 0.131 0.869 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 25.737 -31.684 -7.278 41.464 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 0.349 3.651 3 O -0.593 6.593 4 C -0.114 4.114 5 C -0.092 4.092 6 C -0.128 4.128 7 C -0.127 4.127 8 C -0.119 4.119 9 C -0.081 4.081 10 N 0.008 4.992 11 H 0.258 0.742 12 H 0.268 0.732 13 C -0.086 4.086 14 C -0.155 4.155 15 C -0.076 4.076 16 C -0.126 4.126 17 C -0.071 4.071 18 C -0.131 4.131 19 C 0.139 3.861 20 O -0.363 6.363 21 O -0.314 6.314 22 C -0.123 4.123 23 C -0.126 4.126 24 C -0.080 4.080 25 H 0.155 0.845 26 H 0.137 0.863 27 H 0.109 0.891 28 H 0.118 0.882 29 H 0.174 0.826 30 H 0.169 0.831 31 H 0.167 0.833 32 H 0.183 0.817 33 H 0.177 0.823 34 H 0.183 0.817 35 H 0.186 0.814 36 H 0.158 0.842 37 H 0.172 0.828 38 H 0.111 0.889 39 H 0.122 0.878 40 H 0.149 0.851 Dipole moment (debyes) X Y Z Total from point charges 25.483 -30.669 -6.305 40.370 hybrid contribution 0.549 -0.275 -0.246 0.661 sum 26.032 -30.943 -6.551 40.964 Atomic orbital electron populations 1.90781 1.16992 1.89828 1.61322 1.16732 0.86156 0.84641 0.77571 1.90769 1.73758 1.33159 1.61594 1.23065 0.94099 1.00235 0.94004 1.21574 1.01351 0.91004 0.95272 1.20494 0.91922 0.98394 1.02009 1.19810 0.93679 0.92630 1.06610 1.21294 0.89744 0.98152 1.02676 1.24295 0.85823 0.96771 1.01179 1.44489 1.19483 1.15897 1.19284 0.74243 0.73173 1.22775 1.01122 0.81032 1.03633 1.19866 0.90940 1.02597 1.02056 1.21440 1.01971 0.92335 0.91834 1.21802 0.91913 0.99476 0.99392 1.21727 0.98732 0.92977 0.93664 1.21808 1.01423 0.94960 0.94870 1.30817 0.90756 0.83339 0.81199 1.94205 1.69935 1.38421 1.33757 1.94095 1.62228 1.42052 1.33034 1.21301 0.96897 0.90755 1.03365 1.19792 0.92170 0.94264 1.06342 1.20961 0.94186 0.96578 0.96235 0.84480 0.86277 0.89130 0.88242 0.82642 0.83125 0.83254 0.81710 0.82320 0.81696 0.81424 0.84154 0.82785 0.88897 0.87790 0.85080 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 -0.67 -17.23 17.25 -20.53 -0.35 -17.58 16 2 C 0.51 11.43 8.01 34.52 0.28 11.71 16 3 O -0.68 -17.07 17.24 -20.54 -0.35 -17.42 16 4 C -0.11 -1.49 5.87 -105.05 -0.62 -2.11 16 5 C -0.07 -0.68 9.60 -39.19 -0.38 -1.06 16 6 C -0.11 -0.28 10.02 -39.59 -0.40 -0.68 16 7 C -0.13 0.24 6.14 -104.03 -0.64 -0.40 16 8 C -0.08 0.90 5.55 -26.83 -0.15 0.76 16 9 C 0.02 -0.30 3.13 -66.32 -0.21 -0.51 16 10 N -0.50 9.65 1.59 -106.52 -0.17 9.48 16 11 H 0.42 -9.33 8.31 -39.29 -0.33 -9.66 16 12 H 0.43 -8.26 8.53 -39.29 -0.34 -8.60 16 13 C 0.04 -0.69 5.06 -4.98 -0.03 -0.72 16 14 C -0.15 2.64 5.38 -104.29 -0.56 2.08 16 15 C -0.06 0.99 9.66 -39.63 -0.38 0.61 16 16 C -0.11 1.70 10.04 -39.49 -0.40 1.30 16 17 C -0.05 0.79 10.03 -39.63 -0.40 0.39 16 18 C -0.11 1.56 9.88 -39.25 -0.39 1.18 16 19 C 0.16 -2.21 8.81 -38.73 -0.34 -2.55 16 20 O -0.54 3.07 16.77 -57.73 -0.97 2.10 16 21 O -0.49 2.33 17.89 -57.73 -1.03 1.29 16 22 C -0.09 0.71 6.42 -26.84 -0.17 0.54 16 23 C -0.13 -0.01 6.12 -104.23 -0.64 -0.64 16 24 C -0.06 -0.49 9.60 -39.10 -0.38 -0.86 16 25 H 0.14 1.46 7.65 -52.49 -0.40 1.06 16 26 H 0.12 -0.05 8.06 -52.48 -0.42 -0.47 16 27 H 0.09 -1.28 7.78 -51.93 -0.40 -1.68 16 28 H 0.10 -1.23 8.14 -51.93 -0.42 -1.65 16 29 H 0.16 -2.24 8.08 -51.93 -0.42 -2.66 16 30 H 0.15 -2.75 4.87 -51.93 -0.25 -3.01 16 31 H 0.15 -3.21 7.28 -51.93 -0.38 -3.59 16 32 H 0.17 -3.23 8.00 -52.49 -0.42 -3.65 16 33 H 0.16 -2.62 8.06 -52.48 -0.42 -3.04 16 34 H 0.17 -2.62 8.06 -52.48 -0.42 -3.04 16 35 H 0.17 -2.34 8.06 -52.49 -0.42 -2.76 16 36 H 0.32 -3.41 6.80 45.56 0.31 -3.10 16 37 H 0.34 -3.28 8.83 45.56 0.40 -2.88 16 38 H 0.09 -0.99 8.08 -51.93 -0.42 -1.41 16 39 H 0.10 -0.78 8.14 -51.93 -0.42 -1.21 16 40 H 0.13 1.21 7.64 -52.49 -0.40 0.81 16 LS Contribution 340.43 15.07 5.13 5.13 Total: 0.00 -49.40 340.43 -9.12 -58.52 By element: Atomic # 1 Polarization: -44.96 SS G_CDS: -5.58 Total: -50.55 kcal Atomic # 6 Polarization: 14.80 SS G_CDS: -5.79 Total: 9.02 kcal Atomic # 7 Polarization: 9.65 SS G_CDS: -0.17 Total: 9.48 kcal Atomic # 8 Polarization: -28.90 SS G_CDS: -2.71 Total: -31.61 kcal Total LS contribution 5.13 Total: 5.13 kcal Total: -49.40 -9.12 -58.52 kcal The number of atoms in the molecule is 40 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. REAL300018590357.mol2 41 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 200.261 kcal (2) G-P(sol) polarization free energy of solvation -49.402 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 150.859 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.118 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.520 kcal (6) G-S(sol) free energy of system = (1) + (5) 141.741 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.44 seconds