Wall clock time and date at job start Thu Jan 16 2020 23:21:06 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 1.50704 * 1 3 3 C 1.38173 * 120.01121 * 2 1 4 4 C 1.38267 * 120.02402 * 180.02562 * 3 2 1 5 5 C 1.50700 * 119.97276 * 179.97438 * 4 3 2 6 6 N 1.46897 * 109.47497 * 140.01957 * 5 4 3 7 7 H 1.00901 * 109.47102 * 305.84702 * 6 5 4 8 8 H 1.00898 * 109.47132 * 65.84221 * 6 5 4 9 9 C 1.46905 * 109.47627 * 185.84588 * 6 5 4 10 10 C 1.50697 * 109.47189 * 183.65284 * 9 6 5 11 11 C 1.37951 * 120.06319 * 105.88613 * 10 9 6 12 12 C 1.38398 * 120.11684 * 179.71960 * 11 10 9 13 13 C 1.38339 * 120.24480 * 0.55117 * 12 11 10 14 14 C 1.37992 * 120.12824 * 359.72686 * 13 12 11 15 15 C 1.39376 * 119.87275 * 359.97438 * 14 13 12 16 Xx 1.56997 * 120.12125 * 180.02562 * 15 14 13 17 16 O 1.41995 * 119.99959 * 310.51116 * 16 15 14 18 17 O 1.42005 * 120.00083 * 130.50861 * 16 15 14 19 18 C 1.50701 * 109.47160 * 260.01602 * 5 4 3 20 19 O 1.21931 * 119.99567 * 78.73318 * 19 5 4 21 20 O 1.21922 * 120.00484 * 258.74049 * 19 5 4 22 21 C 1.38218 * 120.05313 * 359.97438 * 4 3 2 23 22 C 1.38221 * 120.02741 * 0.02562 * 22 4 3 24 23 C 1.38443 * 119.96975 * 359.97396 * 23 22 4 25 24 F 1.35098 * 120.01953 * 179.72380 * 24 23 22 26 25 H 1.09004 * 109.46344 * 269.94941 * 1 2 3 27 26 H 1.08996 * 109.47459 * 29.95246 * 1 2 3 28 27 H 1.08996 * 109.47128 * 149.95572 * 1 2 3 29 28 H 1.08000 * 119.98705 * 0.02562 * 3 2 1 30 29 H 1.09001 * 109.47432 * 20.01635 * 5 4 3 31 30 H 1.09001 * 109.46471 * 303.65041 * 9 6 5 32 31 H 1.08996 * 109.46820 * 63.64610 * 9 6 5 33 32 H 1.07996 * 119.93879 * 359.97438 * 11 10 9 34 33 H 1.07999 * 119.87012 * 180.27581 * 12 11 10 35 34 H 1.08006 * 119.93808 * 179.74895 * 13 12 11 36 35 H 1.08000 * 120.06701 * 179.97438 * 14 13 12 37 36 H 0.96703 * 114.00468 * 4.89898 * 17 16 15 38 37 H 0.96704 * 113.99909 * 0.02562 * 18 16 15 39 38 H 1.07999 * 119.98614 * 180.02562 * 22 4 3 40 39 H 1.07999 * 120.01674 * 179.97438 * 23 22 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 1.5070 0.0000 0.0000 3 6 2.1981 1.1965 0.0000 4 6 3.5808 1.1968 -0.0005 5 6 4.3334 2.5024 -0.0011 6 7 5.4977 2.3969 0.8883 7 1 5.1963 2.0943 1.8024 8 1 6.1501 1.7265 0.5102 9 6 6.1511 3.7082 0.9974 10 6 7.3960 3.5808 1.8371 11 6 8.6390 3.6144 1.2397 12 6 9.7831 3.5034 2.0104 13 6 9.6871 3.3467 3.3815 14 6 8.4488 3.3060 3.9890 15 6 7.2934 3.4236 3.2185 16 8 5.5692 2.3387 4.8187 17 8 4.9168 4.3780 3.6084 18 6 4.7971 2.8143 -1.4007 19 8 4.0141 3.2753 -2.2138 20 8 5.9551 2.6056 -1.7200 21 6 4.2733 0.0006 -0.0005 22 6 3.5841 -1.1976 -0.0005 23 6 2.1997 -1.1991 0.0000 24 9 1.5251 -2.3696 -0.0056 25 1 -0.3632 -0.0009 1.0277 26 1 -0.3634 0.8904 -0.5131 27 1 -0.3633 -0.8896 -0.5145 28 1 1.6581 2.1318 0.0004 29 1 3.6785 3.2995 0.3507 30 1 6.4187 4.0646 0.0027 31 1 5.4678 4.4167 1.4656 32 1 8.7194 3.7318 0.1691 33 1 10.7543 3.5347 1.5390 34 1 10.5832 3.2565 3.9778 35 1 8.3750 3.1832 5.0595 36 1 6.3111 1.7496 5.0129 37 1 5.2204 5.0428 2.9751 38 1 5.3533 0.0021 -0.0005 39 1 4.1254 -2.1321 -0.0010 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300018077809.mol2 40 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 23:21:06 Heat of formation + Delta-G solvation = 73.608175 kcal Electronic energy + Delta-G solvation = -27309.072744 eV Core-core repulsion = 23063.352545 eV Total energy + Delta-G solvation = -4245.720199 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.133 amu Computer time = 4.12 seconds Orbital eigenvalues (eV) -49.93918 -42.87095 -41.11405 -39.77615 -38.48445 -34.82741 -34.59464 -33.94495 -33.86120 -33.63029 -32.63566 -32.20992 -28.74993 -27.97105 -27.40040 -24.47491 -24.01100 -23.32663 -22.59541 -21.18568 -19.72979 -19.26889 -18.63049 -18.20668 -17.77980 -17.37992 -17.15868 -16.73388 -16.57782 -16.45685 -16.26046 -15.90262 -15.73287 -15.38803 -15.28865 -14.98143 -14.77848 -14.52764 -14.51796 -14.36464 -14.34923 -14.08855 -13.83190 -13.31262 -13.27376 -13.07218 -12.74138 -12.18530 -12.17281 -12.04609 -11.23766 -11.15399 -10.60888 -10.25412 -10.00291 -9.91607 -9.76048 -9.27741 -7.14247 -3.44845 -1.17288 -0.87204 -0.22957 0.01992 0.60717 1.51461 1.91118 2.20298 2.38744 2.52073 2.65501 2.76490 2.93180 3.11796 3.13080 3.17258 3.19594 3.23518 3.40941 3.54212 3.60867 3.63136 3.77267 3.83863 3.87406 3.95629 4.04928 4.14428 4.19158 4.26584 4.38980 4.43605 4.58693 4.59301 4.61410 4.77517 4.92099 5.01248 5.07852 5.17054 5.46196 5.67275 5.72519 8.20617 8.47818 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.119 4.119 2 C -0.108 4.108 3 C -0.057 4.057 4 C -0.108 4.108 5 C -0.004 4.004 6 N -0.482 5.482 7 H 0.418 0.582 8 H 0.425 0.575 9 C 0.039 3.961 10 C -0.139 4.139 11 C -0.048 4.048 12 C -0.108 4.108 13 C -0.060 4.060 14 C -0.116 4.116 15 C 0.166 3.834 16 O -0.515 6.515 17 O -0.538 6.538 18 C 0.500 3.500 19 O -0.625 6.625 20 O -0.667 6.667 21 C -0.098 4.098 22 C -0.140 4.140 23 C 0.109 3.891 24 F -0.132 7.132 25 H 0.078 0.922 26 H 0.078 0.922 27 H 0.074 0.926 28 H 0.142 0.858 29 H 0.142 0.858 30 H 0.161 0.839 31 H 0.140 0.860 32 H 0.172 0.828 33 H 0.159 0.841 34 H 0.164 0.836 35 H 0.166 0.834 36 H 0.333 0.667 37 H 0.325 0.675 38 H 0.129 0.871 39 H 0.143 0.857 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.747 -0.179 9.533 14.367 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 -0.175 4.175 2 C -0.109 4.109 3 C -0.076 4.076 4 C -0.109 4.109 5 C -0.109 4.109 6 N 0.026 4.974 7 H 0.249 0.751 8 H 0.259 0.741 9 C -0.083 4.083 10 C -0.141 4.141 11 C -0.067 4.067 12 C -0.126 4.126 13 C -0.078 4.078 14 C -0.134 4.134 15 C 0.146 3.854 16 O -0.338 6.338 17 O -0.362 6.362 18 C 0.329 3.671 19 O -0.533 6.533 20 O -0.583 6.583 21 C -0.116 4.116 22 C -0.158 4.158 23 C 0.090 3.910 24 F -0.110 7.110 25 H 0.097 0.903 26 H 0.097 0.903 27 H 0.093 0.907 28 H 0.160 0.840 29 H 0.159 0.841 30 H 0.178 0.822 31 H 0.158 0.842 32 H 0.189 0.811 33 H 0.176 0.824 34 H 0.181 0.819 35 H 0.184 0.816 36 H 0.167 0.833 37 H 0.160 0.840 38 H 0.147 0.853 39 H 0.161 0.839 Dipole moment (debyes) X Y Z Total from point charges 9.725 0.103 9.332 13.479 hybrid contribution -0.094 -0.602 0.617 0.867 sum 9.631 -0.499 9.949 13.856 Atomic orbital electron populations 1.20803 0.89312 1.04144 1.03273 1.20008 0.97688 0.91492 1.01741 1.20746 0.92411 0.98054 0.96381 1.19247 0.94324 0.92087 1.05239 1.24280 0.86792 0.99568 1.00306 1.44082 1.18095 1.16800 1.18431 0.75058 0.74085 1.22685 0.93648 0.85102 1.06874 1.20038 0.95612 1.08901 0.89506 1.21614 0.88052 0.94834 1.02152 1.21801 1.00320 0.96710 0.93776 1.21632 0.95523 0.95472 0.95149 1.21721 0.87256 1.00823 1.03570 1.30739 0.68273 1.00999 0.85411 1.94098 1.26094 1.50470 1.63112 1.94175 1.27910 1.47684 1.66410 1.17841 0.86778 0.79313 0.83145 1.90914 1.60006 1.52858 1.49541 1.90820 1.22725 1.65052 1.79681 1.20653 0.99686 0.91204 1.00083 1.21062 0.92332 0.99638 1.02810 1.17626 0.90058 0.81194 1.02170 1.91524 1.80285 1.45625 1.93561 0.90294 0.90279 0.90695 0.83981 0.84070 0.82159 0.84224 0.81053 0.82371 0.81886 0.81636 0.83342 0.84030 0.85330 0.83875 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 -0.12 -0.03 9.84 36.01 0.35 0.33 16 2 C -0.11 -0.17 5.89 -104.56 -0.62 -0.78 16 3 C -0.06 -0.06 9.32 -39.59 -0.37 -0.43 16 4 C -0.11 -0.01 4.82 -104.62 -0.50 -0.52 16 5 C 0.00 0.00 2.52 -70.02 -0.18 -0.17 16 6 N -0.48 3.24 1.26 -110.46 -0.14 3.11 16 7 H 0.42 -3.52 8.52 -39.29 -0.33 -3.86 16 8 H 0.42 -3.30 6.47 -39.29 -0.25 -3.55 16 9 C 0.04 -0.28 4.92 -4.97 -0.02 -0.31 16 10 C -0.14 1.18 5.36 -104.29 -0.56 0.62 16 11 C -0.05 0.43 9.66 -39.63 -0.38 0.05 16 12 C -0.11 1.05 10.04 -39.49 -0.40 0.65 16 13 C -0.06 0.59 10.03 -39.63 -0.40 0.19 16 14 C -0.12 1.01 9.91 -39.25 -0.39 0.62 16 15 C 0.17 -1.21 8.79 -38.72 -0.34 -1.55 16 16 O -0.51 -0.08 17.89 -57.73 -1.03 -1.12 16 17 O -0.54 -0.14 16.97 -57.73 -0.98 -1.12 16 18 C 0.50 3.54 6.40 36.01 0.23 3.77 16 19 O -0.62 -8.43 18.00 -20.24 -0.36 -8.80 16 20 O -0.67 -5.57 15.81 -20.23 -0.32 -5.89 16 21 C -0.10 0.09 9.30 -39.59 -0.37 -0.27 16 22 C -0.14 -0.02 10.03 -39.51 -0.40 -0.42 16 23 C 0.11 0.21 7.24 -39.42 -0.29 -0.07 16 24 F -0.13 -0.39 16.48 2.25 0.04 -0.36 16 25 H 0.08 -0.06 8.14 -51.93 -0.42 -0.48 16 26 H 0.08 -0.04 8.08 -51.93 -0.42 -0.46 16 27 H 0.07 0.04 7.64 -51.93 -0.40 -0.35 16 28 H 0.14 -0.01 8.04 -52.49 -0.42 -0.43 16 29 H 0.14 -0.33 7.96 -51.93 -0.41 -0.74 16 30 H 0.16 -0.86 6.14 -51.93 -0.32 -1.18 16 31 H 0.14 -1.12 5.06 -51.93 -0.26 -1.38 16 32 H 0.17 -1.59 7.99 -52.49 -0.42 -2.01 16 33 H 0.16 -1.75 8.06 -52.49 -0.42 -2.17 16 34 H 0.16 -1.91 8.06 -52.48 -0.42 -2.33 16 35 H 0.17 -1.58 8.06 -52.49 -0.42 -2.00 16 36 H 0.33 -1.59 8.86 45.56 0.40 -1.19 16 37 H 0.32 -1.31 6.72 45.56 0.31 -1.00 16 38 H 0.13 -0.53 6.76 -52.49 -0.35 -0.88 16 39 H 0.14 -0.25 8.06 -52.49 -0.42 -0.67 16 LS Contribution 339.09 15.07 5.11 5.11 Total: 0.00 -24.76 339.09 -7.31 -32.07 By element: Atomic # 1 Polarization: -19.70 SS G_CDS: -5.00 Total: -24.70 kcal Atomic # 6 Polarization: 6.32 SS G_CDS: -4.62 Total: 1.70 kcal Atomic # 7 Polarization: 3.24 SS G_CDS: -0.14 Total: 3.11 kcal Atomic # 8 Polarization: -14.23 SS G_CDS: -2.70 Total: -16.92 kcal Atomic # 9 Polarization: -0.39 SS G_CDS: 0.04 Total: -0.36 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -24.76 -7.31 -32.07 kcal The number of atoms in the molecule is 39 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. REAL300018077809.mol2 40 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 105.675 kcal (2) G-P(sol) polarization free energy of solvation -24.757 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 80.919 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.310 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -32.067 kcal (6) G-S(sol) free energy of system = (1) + (5) 73.608 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.12 seconds