Wall clock time and date at job start Thu Jan 16 2020 23:39:32 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 1.21924 * 1 3 3 O 1.21917 * 120.00059 * 2 1 4 4 C 1.50701 * 120.00068 * 179.97438 * 2 1 3 5 5 O 1.42903 * 109.46878 * 0.02562 * 4 2 1 6 6 C 1.35904 * 116.99628 * 179.97438 * 5 4 2 7 7 C 1.38769 * 120.01777 * 359.72721 * 6 5 4 8 8 C 1.38217 * 120.09042 * 179.76755 * 7 6 5 9 9 C 1.38121 * 120.12905 * 0.50710 * 8 7 6 10 10 C 1.38972 * 120.03267 * 359.74558 * 9 8 7 11 11 N 1.39665 * 120.04659 * 179.97438 * 10 9 8 12 12 C 1.46500 * 119.99720 * 0.02562 * 11 10 9 13 13 C 1.50703 * 109.47189 * 180.02562 * 12 11 10 14 14 C 1.37953 * 120.06062 * 259.73390 * 13 12 11 15 15 C 1.38392 * 120.12179 * 179.72064 * 14 13 12 16 16 C 1.38358 * 120.24120 * 0.54938 * 15 14 13 17 17 C 1.37993 * 120.12324 * 359.72030 * 16 15 14 18 18 C 1.39371 * 119.87743 * 0.02562 * 17 16 15 19 Xx 1.57003 * 120.12232 * 180.02562 * 18 17 16 20 19 O 1.41996 * 119.99710 * 179.97438 * 19 18 17 21 20 O 1.41998 * 119.99835 * 359.97438 * 19 18 17 22 21 C 1.38613 * 120.01391 * 179.97438 * 6 5 4 23 22 H 1.09002 * 109.47060 * 120.00212 * 4 2 1 24 23 H 1.09001 * 109.47380 * 240.00299 * 4 2 1 25 24 H 1.07996 * 119.95651 * 359.97438 * 7 6 5 26 25 H 1.08001 * 119.93729 * 180.22932 * 8 7 6 27 26 H 1.07993 * 119.98103 * 179.72369 * 9 8 7 28 27 H 0.96999 * 120.00115 * 180.02562 * 11 10 9 29 28 H 1.08998 * 109.47534 * 300.00362 * 12 11 10 30 29 H 1.08999 * 109.47489 * 60.00402 * 12 11 10 31 30 H 1.07998 * 119.93891 * 359.97438 * 14 13 12 32 31 H 1.07996 * 119.87977 * 180.27018 * 15 14 13 33 32 H 1.07998 * 119.93636 * 179.74807 * 16 15 14 34 33 H 1.07994 * 120.06261 * 179.97438 * 17 16 15 35 34 H 0.96706 * 114.00049 * 180.02562 * 20 19 18 36 35 H 0.96701 * 113.99807 * 180.02562 * 21 19 18 37 36 H 1.07998 * 120.06912 * 359.96155 * 22 6 5 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 1.9728 -1.3051 0.0006 5 8 1.0441 -2.3913 0.0005 6 6 1.5636 -3.6471 0.0004 7 6 2.9393 -3.8293 -0.0053 8 6 3.4692 -5.1058 -0.0005 9 6 2.6318 -6.2042 -0.0006 10 6 1.2533 -6.0278 -0.0002 11 7 0.4062 -7.1383 -0.0009 12 6 0.9707 -8.4901 -0.0015 13 6 -0.1468 -9.5012 -0.0028 14 6 -0.5171 -10.1234 1.1715 15 6 -1.5470 -11.0478 1.1728 16 6 -2.2032 -11.3616 -0.0042 17 6 -1.8373 -10.7494 -1.1855 18 6 -0.8043 -9.8138 -1.1917 19 8 0.6688 -8.1601 -2.5355 20 8 -1.0557 -9.4331 -3.7417 21 6 0.7195 -4.7466 0.0008 22 1 2.5995 -1.3632 -0.8894 23 1 2.5994 -1.3625 0.8906 24 1 3.5967 -2.9725 -0.0100 25 1 4.5403 -5.2447 -0.0012 26 1 3.0485 -7.2005 -0.0014 27 1 -0.5558 -7.0144 -0.0010 28 1 1.5851 -8.6270 -0.8913 29 1 1.5847 -8.6279 0.8886 30 1 -0.0051 -9.8856 2.0922 31 1 -1.8366 -11.5293 2.0950 32 1 -3.0035 -12.0867 0.0017 33 1 -2.3498 -10.9954 -2.1037 34 1 0.8553 -7.7830 -3.4063 35 1 -0.7269 -8.9520 -4.5134 36 1 -0.3514 -4.6067 0.0018 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300018258157.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:39:32 Heat of formation + Delta-G solvation = 21.888259 kcal Electronic energy + Delta-G solvation = -23626.738510 eV Core-core repulsion = 19698.740709 eV Total energy + Delta-G solvation = -3927.997801 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.118 amu Computer time = 2.75 seconds Orbital eigenvalues (eV) -40.34326 -39.64811 -37.88996 -36.63103 -35.28648 -32.55611 -32.27491 -31.87807 -31.37056 -31.19305 -30.28878 -28.60170 -27.05165 -25.84820 -23.24559 -22.64286 -21.96987 -20.90289 -18.25817 -17.88437 -17.33110 -16.38406 -16.17887 -15.73996 -15.56268 -15.20949 -15.20711 -14.80494 -14.66206 -13.93562 -13.87367 -13.68000 -13.57614 -13.38082 -13.26404 -13.03732 -12.92357 -12.79565 -12.09734 -11.98646 -11.85451 -11.38747 -10.55048 -10.41662 -10.10854 -10.00325 -9.95231 -9.75995 -9.71989 -8.70979 -7.87093 -7.75158 -7.61627 -7.23426 -7.22216 -5.17533 -2.00896 0.11293 0.24915 1.73329 1.89069 2.57299 3.27702 3.61391 3.80124 4.07597 4.12655 4.13119 4.21758 4.25623 4.52530 4.91558 5.00511 5.07556 5.27057 5.31201 5.31283 5.35028 5.41638 5.53155 5.54580 5.62512 5.69403 5.78802 6.05464 6.10474 6.37411 6.49988 6.55924 6.63330 6.70816 6.87721 7.29785 7.52121 7.64019 7.85505 8.15216 10.38847 10.81806 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.022322 B = 0.003307 C = 0.003271 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1254.067775 B = 8464.462621 C = 8558.080568 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.671 6.671 2 C 0.501 3.499 3 O -0.688 6.688 4 C -0.006 4.006 5 O -0.280 6.280 6 C 0.179 3.821 7 C -0.249 4.249 8 C -0.043 4.043 9 C -0.226 4.226 10 C 0.248 3.752 11 N -0.678 5.678 12 C 0.169 3.831 13 C -0.102 4.102 14 C -0.071 4.071 15 C -0.118 4.118 16 C -0.074 4.074 17 C -0.116 4.116 18 C 0.303 3.697 19 O -0.640 6.640 20 O -0.724 6.724 21 C -0.222 4.222 22 H 0.060 0.940 23 H 0.060 0.940 24 H 0.127 0.873 25 H 0.122 0.878 26 H 0.118 0.882 27 H 0.402 0.598 28 H 0.115 0.885 29 H 0.085 0.915 30 H 0.162 0.838 31 H 0.152 0.848 32 H 0.159 0.841 33 H 0.168 0.832 34 H 0.327 0.673 35 H 0.323 0.677 36 H 0.129 0.871 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.886 -32.338 5.864 32.878 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 -0.585 6.585 2 C 0.334 3.666 3 O -0.605 6.605 4 C -0.084 4.084 5 O -0.191 6.191 6 C 0.130 3.870 7 C -0.269 4.269 8 C -0.062 4.062 9 C -0.248 4.248 10 C 0.144 3.856 11 N -0.316 5.316 12 C 0.045 3.955 13 C -0.103 4.103 14 C -0.089 4.089 15 C -0.136 4.136 16 C -0.092 4.092 17 C -0.134 4.134 18 C 0.288 3.712 19 O -0.465 6.465 20 O -0.544 6.544 21 C -0.245 4.245 22 H 0.079 0.921 23 H 0.079 0.921 24 H 0.145 0.855 25 H 0.140 0.860 26 H 0.136 0.864 27 H 0.237 0.763 28 H 0.132 0.868 29 H 0.102 0.898 30 H 0.179 0.821 31 H 0.170 0.830 32 H 0.177 0.823 33 H 0.185 0.815 34 H 0.164 0.836 35 H 0.156 0.844 36 H 0.147 0.853 Dipole moment (debyes) X Y Z Total from point charges -1.607 -32.746 6.969 33.518 hybrid contribution 0.693 0.589 -1.975 2.174 sum -0.914 -32.157 4.994 32.555 Atomic orbital electron populations 1.90665 1.17471 1.89922 1.60415 1.17914 0.86683 0.84884 0.77096 1.90705 1.74189 1.31941 1.63683 1.24522 0.94380 0.89275 1.00207 1.86360 1.35947 1.10891 1.85941 1.19071 0.91408 0.86183 0.90374 1.21281 0.94334 0.98498 1.12802 1.20640 0.99040 0.91431 0.95050 1.20439 0.91166 0.98946 1.14247 1.17323 0.89846 0.85800 0.92630 1.44572 1.08051 1.02311 1.76659 1.20456 0.92841 0.79302 1.02882 1.20480 1.00490 1.01404 0.87920 1.21380 0.97105 0.95345 0.95097 1.21632 0.95206 0.97279 0.99439 1.21333 1.00185 0.98881 0.88817 1.21683 0.96117 0.94756 1.00842 1.28925 0.92838 0.88837 0.60579 1.93439 1.52018 1.74063 1.26998 1.93473 1.64749 1.67360 1.28856 1.19736 0.99959 0.88786 1.16011 0.92137 0.92136 0.85478 0.86037 0.86432 0.76269 0.86839 0.89772 0.82080 0.83011 0.82334 0.81480 0.83641 0.84359 0.85305 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 -25.01 17.40 -26.63 -0.46 -25.47 16 2 C 0.50 17.09 8.13 36.01 0.29 17.38 16 3 O -0.69 -25.07 18.00 -20.22 -0.36 -25.44 16 4 C -0.01 -0.17 5.30 36.01 0.19 0.02 16 5 O -0.28 -7.24 9.67 -39.29 -0.38 -7.62 16 6 C 0.18 3.71 6.68 -39.25 -0.26 3.45 16 7 C -0.25 -4.47 9.04 -39.39 -0.36 -4.82 16 8 C -0.04 -0.63 10.03 -39.63 -0.40 -1.02 16 9 C -0.23 -3.13 9.31 -39.35 -0.37 -3.50 16 10 C 0.25 3.68 6.65 -83.81 -0.56 3.12 16 11 N -0.68 -7.97 4.95 -59.82 -0.30 -8.26 16 12 C 0.17 1.55 4.08 -5.19 -0.02 1.53 16 13 C -0.10 -0.76 5.28 -104.29 -0.55 -1.31 16 14 C -0.07 -0.26 9.66 -39.63 -0.38 -0.65 16 15 C -0.12 -0.27 10.04 -39.48 -0.40 -0.67 16 16 C -0.07 -0.24 10.03 -39.63 -0.40 -0.63 16 17 C -0.12 -0.83 9.75 -39.25 -0.38 -1.21 16 18 C 0.30 3.10 9.76 -38.72 -0.38 2.73 16 19 O -0.64 -10.61 13.35 -57.73 -0.77 -11.38 16 20 O -0.72 -13.45 17.25 -57.73 -1.00 -14.45 16 21 C -0.22 -4.02 9.83 -39.24 -0.39 -4.40 16 22 H 0.06 1.47 7.65 -51.93 -0.40 1.08 16 23 H 0.06 1.46 7.67 -51.93 -0.40 1.06 16 24 H 0.13 2.23 6.29 -52.49 -0.33 1.90 16 25 H 0.12 1.41 8.06 -52.49 -0.42 0.99 16 26 H 0.12 1.33 6.73 -52.49 -0.35 0.97 16 27 H 0.40 4.57 8.47 -40.82 -0.35 4.22 16 28 H 0.12 1.35 5.58 -51.93 -0.29 1.06 16 29 H 0.08 0.55 7.81 -51.93 -0.41 0.14 16 30 H 0.16 0.22 8.03 -52.49 -0.42 -0.20 16 31 H 0.15 -0.08 8.06 -52.49 -0.42 -0.50 16 32 H 0.16 0.03 8.06 -52.49 -0.42 -0.39 16 33 H 0.17 1.29 7.77 -52.49 -0.41 0.88 16 34 H 0.33 5.24 8.90 45.56 0.41 5.65 16 35 H 0.32 5.42 8.90 45.56 0.41 5.83 16 36 H 0.13 2.29 8.06 -52.49 -0.42 1.86 16 LS Contribution 320.22 15.07 4.83 4.83 Total: -1.00 -46.21 320.22 -7.02 -53.24 By element: Atomic # 1 Polarization: 28.78 SS G_CDS: -4.23 Total: 24.55 kcal Atomic # 6 Polarization: 14.36 SS G_CDS: -4.35 Total: 10.01 kcal Atomic # 7 Polarization: -7.97 SS G_CDS: -0.30 Total: -8.26 kcal Atomic # 8 Polarization: -81.39 SS G_CDS: -2.97 Total: -84.36 kcal Total LS contribution 4.83 Total: 4.83 kcal Total: -46.21 -7.02 -53.24 kcal The number of atoms in the molecule is 36 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. REAL300018258157.mol2 37 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 75.125 kcal (2) G-P(sol) polarization free energy of solvation -46.213 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 28.912 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.024 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.237 kcal (6) G-S(sol) free energy of system = (1) + (5) 21.888 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.75 seconds