Wall clock time and date at job start Mon Jan 13 2020 18:28:57 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= -2 * 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 1.21921 * 1 3 3 O 1.21923 * 120.00287 * 2 1 4 4 C 1.50737 * 119.99806 * 179.72875 * 2 1 3 5 5 C 1.52663 * 109.46314 * 29.53868 * 4 2 1 6 6 C 1.52486 * 110.34365 * 181.74475 * 5 4 2 7 Xx 1.80661 * 110.36819 * 290.55259 * 6 5 4 8 7 H 5.51447 * 125.99526 * 215.17091 * 2 1 3 9 8 O 1.40384 * 89.78373 * 185.08691 * 7 6 5 10 9 N 1.75016 * 89.86374 * 305.09390 * 7 6 5 11 10 C 1.34773 * 119.99789 * 179.97438 * 10 7 6 12 11 O 1.21367 * 120.00213 * 0.02562 * 11 10 7 13 12 C 1.49289 * 120.00098 * 180.02562 * 11 10 7 14 13 O 1.21387 * 119.99775 * 354.82954 * 13 11 10 15 14 C 1.47138 * 120.00237 * 174.83320 * 13 11 10 16 15 C 1.40028 * 120.18198 * 5.84595 * 15 13 11 17 16 C 1.37687 * 119.86012 * 180.02562 * 16 15 13 18 17 C 1.38706 * 120.23999 * 0.02562 * 17 16 15 19 18 Cl 1.73601 * 119.80954 * 180.02562 * 18 17 16 20 19 C 1.38466 * 120.38156 * 359.97145 * 18 17 16 21 20 C 1.38127 * 120.13083 * 359.77048 * 20 18 17 22 21 F 1.35095 * 120.12288 * 180.02562 * 21 20 18 23 22 C 1.80715 * 91.23889 * 65.09303 * 7 6 5 24 23 C 1.52650 * 110.06389 * 294.44825 * 23 7 6 25 24 H 1.09084 * 109.33064 * 269.70050 * 4 2 1 26 25 H 1.09129 * 109.34920 * 302.07578 * 5 4 2 27 26 H 1.09142 * 109.34370 * 61.42994 * 5 4 2 28 27 H 1.09142 * 109.35020 * 50.87692 * 6 5 4 29 28 H 1.09134 * 109.35402 * 170.22797 * 6 5 4 30 29 H 1.08003 * 120.06878 * 359.97438 * 16 15 13 31 30 H 1.08005 * 119.87662 * 179.97438 * 17 16 15 32 31 H 1.07997 * 119.93694 * 180.02562 * 20 18 17 33 32 H 1.09062 * 109.39643 * 54.62165 * 23 7 6 34 33 H 1.09063 * 109.38545 * 174.29502 * 23 7 6 35 34 H 1.09037 * 109.38094 * 310.20678 * 24 23 7 36 35 H 1.09052 * 109.37067 * 190.47659 * 24 23 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9729 -1.3054 0.0062 5 6 1.1426 -2.3754 -0.6984 6 6 1.8682 -3.7162 -0.6658 7 1 4.4602 -3.6471 -2.5699 8 8 3.5460 -5.0320 -1.4838 9 7 2.3281 -3.1665 -3.0738 10 6 2.8850 -2.9406 -4.2801 11 8 4.0804 -3.0845 -4.4332 12 6 2.0316 -2.5133 -5.4281 13 8 0.8255 -2.4600 -5.3008 14 6 2.6522 -2.1570 -6.7137 15 6 4.0282 -2.3333 -6.9040 16 6 4.6022 -1.9971 -8.1095 17 6 3.8224 -1.4841 -9.1355 18 17 4.5576 -1.0646 -10.6512 19 6 2.4608 -1.3057 -8.9582 20 6 1.8680 -1.6427 -7.7570 21 9 0.5394 -1.4691 -7.5844 22 6 4.1051 -2.4251 -0.6688 23 6 3.3074 -1.1244 -0.7153 24 1 2.1580 -1.6106 1.0370 25 1 0.1784 -2.4735 -0.1968 26 1 0.9764 -2.0792 -1.7356 27 1 2.1733 -3.9375 0.3584 28 1 1.1943 -4.5007 -1.0143 29 1 4.6382 -2.7314 -6.1065 30 1 5.6636 -2.1326 -8.2564 31 1 1.8604 -0.9061 -9.7621 32 1 4.1369 -2.7931 0.3574 33 1 5.1219 -2.2378 -1.0159 34 1 3.1230 -0.8500 -1.7543 35 1 3.8777 -0.3327 -0.2283 RHF calculation, no. of doubly occupied orbitals= 60 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). Cl: (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=-2 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 REAL300005728156.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:28:57 Heat of formation + Delta-G solvation = 95.983079 kcal Electronic energy + Delta-G solvation = -27370.633360 eV Core-core repulsion = 22744.820924 eV Total energy + Delta-G solvation = -4625.812436 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 329.070 amu Computer time = 3.95 seconds Orbital eigenvalues (eV) -48.03358 -38.74500 -37.30505 -36.19738 -35.83140 -35.50511 -32.71537 -30.97994 -30.39562 -29.74056 -27.81168 -27.57401 -25.09719 -24.05492 -23.89600 -22.21019 -20.69099 -18.98472 -18.22165 -17.34093 -16.73167 -16.06255 -15.61252 -15.35010 -14.85935 -14.38056 -13.73665 -13.26964 -13.11757 -13.02078 -12.56362 -12.52058 -12.43334 -12.02255 -11.60709 -11.32957 -11.20898 -11.07700 -10.84039 -10.55311 -10.54572 -10.41697 -10.07547 -9.71571 -9.43228 -9.25703 -8.77709 -8.25980 -8.23869 -8.08476 -7.95000 -6.97008 -6.35128 -6.25664 -6.18285 -5.99457 -5.82945 -5.61311 -4.31874 -3.85911 1.28553 1.66376 1.91864 2.52220 3.18120 3.49363 4.07565 4.34549 4.96913 5.29224 5.47703 5.63614 5.66744 5.96331 6.28685 6.30886 6.66875 6.79898 6.85540 7.02820 7.22888 7.36979 7.53423 7.56399 7.57747 7.78595 7.96460 8.00128 8.20269 8.23717 8.39307 8.53926 8.58459 8.71393 8.72939 8.83507 9.05805 9.51855 10.43734 11.82170 12.26587 Molecular weight = 329.07amu Principal moments of inertia in cm(-1) A = 0.015159 B = 0.003256 C = 0.003068 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1846.617091 B = 8596.313390 C = 9123.454313 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.707 6.707 2 C 0.497 3.503 3 O -0.713 6.713 4 C -0.146 4.146 5 C -0.080 4.080 6 C -0.008 4.008 7 H 0.222 0.778 8 O -0.727 6.727 9 N -0.338 5.338 10 C 0.322 3.678 11 O -0.611 6.611 12 C 0.394 3.606 13 O -0.424 6.424 14 C -0.180 4.180 15 C -0.022 4.022 16 C -0.146 4.146 17 C 0.013 3.987 18 Cl -0.071 7.071 19 C -0.177 4.177 20 C 0.161 3.839 21 F -0.114 7.114 22 C -0.001 4.001 23 C -0.101 4.101 24 H 0.050 0.950 25 H 0.061 0.939 26 H 0.072 0.928 27 H 0.011 0.989 28 H 0.036 0.964 29 H 0.202 0.798 30 H 0.142 0.858 31 H 0.145 0.855 32 H 0.053 0.947 33 H 0.052 0.948 34 H 0.064 0.936 35 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.842 -0.332 -27.156 28.561 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 -0.623 6.623 2 C 0.334 3.666 3 O -0.630 6.630 4 C -0.167 4.167 5 C -0.118 4.118 6 C -0.066 4.066 7 H 0.179 0.821 8 O -0.673 6.673 9 N -0.167 5.167 10 C 0.092 3.908 11 O -0.508 6.508 12 C 0.265 3.735 13 O -0.294 6.294 14 C -0.183 4.183 15 C -0.039 4.039 16 C -0.165 4.165 17 C -0.014 4.014 18 Cl -0.042 7.042 19 C -0.197 4.197 20 C 0.141 3.859 21 F -0.092 7.092 22 C -0.068 4.068 23 C -0.138 4.138 24 H 0.068 0.932 25 H 0.079 0.921 26 H 0.090 0.910 27 H 0.030 0.970 28 H 0.054 0.946 29 H 0.218 0.782 30 H 0.160 0.840 31 H 0.163 0.837 32 H 0.071 0.929 33 H 0.070 0.930 34 H 0.082 0.918 35 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges 7.788 -0.489 -26.770 27.884 hybrid contribution 0.250 -0.046 -0.685 0.730 sum 8.038 -0.535 -27.454 28.612 Atomic orbital electron populations 1.90535 1.18454 1.90804 1.62545 1.18349 0.86164 0.86584 0.75546 1.90518 1.74193 1.35164 1.63166 1.22108 0.96458 1.00525 0.97618 1.21185 0.95629 0.93712 1.01231 1.28758 0.92406 0.92931 0.92547 0.82060 1.99532 1.30235 1.77532 1.59980 1.89231 0.85557 1.42757 0.99200 1.23039 0.90600 0.86179 0.90939 1.90263 1.13882 1.63219 1.83455 1.23196 0.89065 0.74021 0.87230 1.90553 1.16697 1.38503 1.83689 1.21104 0.95683 1.05960 0.95559 1.23112 0.93644 0.89808 0.97384 1.21268 1.00783 1.02044 0.92399 1.20924 0.92496 1.00172 0.87762 1.98349 1.82777 1.91932 1.31156 1.20720 0.94034 1.07230 0.97668 1.17846 0.78113 0.96793 0.93195 1.91588 1.29824 1.92189 1.95604 1.30651 0.93602 0.88770 0.93794 1.21387 0.96783 0.94682 1.00956 0.93218 0.92146 0.90968 0.97044 0.94586 0.78215 0.83995 0.83734 0.92888 0.93011 0.91791 0.90915 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 87. 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 -0.71 -35.26 17.01 -20.23 -0.34 -35.60 16 2 C 0.50 23.63 7.55 36.02 0.27 23.90 16 3 O -0.71 -35.00 17.02 -20.23 -0.34 -35.34 16 4 C -0.15 -6.15 2.57 -92.04 -0.24 -6.39 16 5 C -0.08 -3.35 4.59 -27.17 -0.12 -3.48 16 6 C -0.01 -0.34 4.77 36.89 0.18 -0.17 16 7 H 0.22 9.13 7.52 56.52 0.42 9.55 16 8 O -0.73 -33.24 18.81 -35.23 -0.66 -33.90 16 9 N -0.34 -13.92 10.68 30.87 0.33 -13.59 16 10 C 0.32 12.30 8.01 -11.66 -0.09 12.21 16 11 O -0.61 -22.65 11.82 5.48 0.06 -22.58 16 12 C 0.39 13.82 7.17 -31.37 -0.22 13.60 16 13 O -0.42 -15.75 15.93 5.46 0.09 -15.67 16 14 C -0.18 -5.35 5.89 -104.84 -0.62 -5.97 16 15 C -0.02 -0.59 9.30 -39.11 -0.36 -0.96 16 16 C -0.15 -3.29 9.80 -39.61 -0.39 -3.68 16 17 C 0.01 0.29 6.33 -39.32 -0.25 0.04 16 18 Cl -0.07 -1.31 28.94 -51.86 -1.50 -2.81 16 19 C -0.18 -4.02 9.79 -39.54 -0.39 -4.40 16 20 C 0.16 4.35 7.29 -38.85 -0.28 4.06 16 21 F -0.11 -3.26 15.58 2.25 0.04 -3.22 16 22 C 0.00 -0.04 7.28 36.98 0.27 0.23 16 23 C -0.10 -3.97 5.03 -27.02 -0.14 -4.10 16 24 H 0.05 2.00 8.15 -51.88 -0.42 1.58 16 25 H 0.06 2.52 7.78 -51.86 -0.40 2.12 16 26 H 0.07 3.16 6.44 -51.85 -0.33 2.83 16 27 H 0.01 0.44 7.86 -51.85 -0.41 0.04 16 28 H 0.04 1.49 8.15 -51.85 -0.42 1.07 16 29 H 0.20 5.78 4.84 -52.53 -0.25 5.53 16 30 H 0.14 2.77 8.06 -52.48 -0.42 2.35 16 31 H 0.14 2.86 8.06 -52.49 -0.42 2.44 16 32 H 0.05 1.89 7.84 -51.89 -0.41 1.49 16 33 H 0.05 1.74 8.06 -51.89 -0.42 1.33 16 34 H 0.06 2.62 8.15 -51.91 -0.42 2.20 16 35 H 0.07 2.79 7.76 -51.90 -0.40 2.39 16 LS Contribution 329.83 15.07 4.97 4.97 Total: -2.00 -93.90 329.83 -4.07 -97.97 By element: Atomic # 1 Polarization: 39.21 SS G_CDS: -4.32 Total: 34.90 kcal Atomic # 6 Polarization: 27.27 SS G_CDS: -2.39 Total: 24.89 kcal Atomic # 7 Polarization: -13.92 SS G_CDS: 0.33 Total: -13.59 kcal Atomic # 8 Polarization: -141.90 SS G_CDS: -1.20 Total: -143.10 kcal Atomic # 9 Polarization: -3.26 SS G_CDS: 0.04 Total: -3.22 kcal Atomic # 17 Polarization: -1.31 SS G_CDS: -1.50 Total: -2.81 kcal Total LS contribution 4.97 Total: 4.97 kcal Total: -93.90 -4.07 -97.97 kcal The number of atoms in the molecule is 35 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. REAL300005728156.mol2 36 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 193.953 kcal (2) G-P(sol) polarization free energy of solvation -93.902 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 100.051 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.068 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.970 kcal (6) G-S(sol) free energy of system = (1) + (5) 95.983 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.96 seconds