Wall clock time and date at job start Mon Jan 13 2020 17:53:50 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 1.21926 * 1 3 3 O 1.21921 * 120.00125 * 2 1 4 4 C 1.50708 * 119.99758 * 179.73143 * 2 1 3 5 5 H 1.09004 * 109.46715 * 269.99854 * 4 2 1 6 6 C 1.53000 * 109.47173 * 29.99610 * 4 2 1 7 7 C 1.52996 * 109.46960 * 180.02562 * 6 4 2 8 8 C 1.52992 * 109.47155 * 300.00084 * 7 6 4 9 9 C 1.52995 * 109.47506 * 59.99868 * 8 7 6 10 10 C 1.52996 * 109.47021 * 300.00213 * 9 8 7 11 11 H 1.09006 * 109.46840 * 179.97438 * 10 9 8 12 12 C 1.50693 * 109.47309 * 299.99339 * 10 9 8 13 13 O 1.21292 * 119.99862 * 119.99807 * 12 10 9 14 14 N 1.34781 * 120.00375 * 300.00504 * 12 10 9 15 15 C 1.39923 * 120.00083 * 175.34660 * 14 12 10 16 16 C 1.38851 * 120.06792 * 35.33792 * 15 14 12 17 17 C 1.38134 * 119.92746 * 179.97438 * 16 15 14 18 18 C 1.38258 * 120.07325 * 0.02562 * 17 16 15 19 19 C 1.38306 * 120.13997 * 0.02562 * 18 17 16 20 Xx 1.81000 * 119.96867 * 180.02562 * 19 18 17 21 20 F 9.82975 * 99.28870 * 297.60682 * 7 1 2 22 21 F 1.61005 * 89.99716 * 314.99911 * 20 19 18 23 22 F 1.60995 * 90.00196 * 134.99437 * 20 19 18 24 23 F 1.61007 * 89.99914 * 44.99598 * 20 19 18 25 24 F 1.60994 * 90.00219 * 224.99703 * 20 19 18 26 25 C 1.38098 * 120.06606 * 359.67361 * 19 18 17 27 26 H 1.09000 * 109.46836 * 299.99813 * 6 4 2 28 27 H 1.08997 * 109.47288 * 59.99851 * 6 4 2 29 28 H 1.09004 * 109.46909 * 60.00256 * 7 6 4 30 29 H 1.09001 * 109.46926 * 179.97438 * 7 6 4 31 30 H 1.09004 * 109.47515 * 180.02562 * 8 7 6 32 31 H 1.09004 * 109.47353 * 299.99900 * 8 7 6 33 32 H 1.09006 * 109.47063 * 60.00152 * 9 8 7 34 33 H 1.09004 * 109.47580 * 179.97438 * 9 8 7 35 34 H 0.97003 * 119.99391 * 355.34750 * 14 12 10 36 35 H 1.08006 * 120.03903 * 359.97438 * 16 15 14 37 36 H 1.08001 * 119.96632 * 179.97438 * 17 16 15 38 37 H 1.08000 * 119.93443 * 179.97438 * 18 17 16 39 38 H 1.08008 * 120.03178 * 180.02562 * 26 19 18 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3052 0.0061 5 1 2.1544 -1.6150 1.0353 6 6 1.1458 -2.3748 -0.7100 7 6 1.9105 -3.7000 -0.7032 8 6 3.2475 -3.5209 -1.4250 9 6 4.0745 -2.4513 -0.7089 10 6 3.3098 -1.1261 -0.7157 11 1 3.8988 -0.3642 -0.2051 12 6 3.0591 -0.6981 -2.1387 13 8 1.9228 -0.5508 -2.5364 14 7 4.0976 -0.4790 -2.9695 15 6 3.8649 -0.1767 -4.3157 16 6 2.7643 0.5891 -4.6765 17 6 2.5377 0.8863 -6.0063 18 6 3.4049 0.4216 -6.9777 19 6 4.5015 -0.3424 -6.6216 20 9 6.6373 -1.4870 -9.0329 21 9 4.3784 -1.3873 -8.8036 22 9 6.8900 -0.5080 -6.9904 23 9 5.6277 0.5046 -8.5921 24 9 5.6408 -2.3999 -7.2019 25 6 4.7371 -0.6377 -5.2933 26 1 0.1934 -2.5027 -0.1955 27 1 0.9640 -2.0651 -1.7391 28 1 2.0918 -4.0096 0.3261 29 1 1.3211 -4.4621 -1.2131 30 1 3.7922 -4.4651 -1.4206 31 1 3.0662 -3.2114 -2.4543 32 1 4.2558 -2.7609 0.3204 33 1 5.0273 -2.3240 -1.2229 34 1 5.0063 -0.5310 -2.6340 35 1 2.0862 0.9521 -3.9183 36 1 1.6816 1.4816 -6.2878 37 1 3.2253 0.6549 -8.0167 38 1 5.5938 -1.2340 -5.0158 RHF calculation, no. of doubly occupied orbitals= 65 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300000674696.mol2 39 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 17:53:50 Heat of formation + Delta-G solvation = 226.718083 kcal Electronic energy + Delta-G solvation = -33298.634535 eV Core-core repulsion = 27729.560772 eV Total energy + Delta-G solvation = -5569.073763 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 340.111 amu Computer time = 44.75 seconds Orbital eigenvalues (eV) -43.00613 -42.85824 -42.79318 -42.69140 -42.37953 -41.32023 -39.76532 -37.49446 -36.10339 -35.15222 -32.34452 -31.74327 -31.22403 -30.16444 -29.71465 -24.51422 -23.47134 -22.67431 -22.38340 -20.78916 -19.55744 -18.28992 -17.56096 -16.96472 -16.59035 -16.00437 -15.47813 -14.82716 -14.68489 -14.33189 -14.10979 -13.98190 -13.87774 -13.70100 -13.50472 -13.38996 -13.15254 -13.04705 -12.92269 -12.79924 -12.78075 -12.69654 -12.65556 -12.57120 -12.53712 -12.37343 -12.30765 -12.21772 -11.83342 -11.58746 -11.41502 -11.08038 -10.96900 -10.77098 -10.58714 -10.43945 -10.09423 -9.99779 -9.95700 -9.62185 -9.21859 -8.88873 -7.58166 -7.46977 -6.98037 -3.92669 -3.42640 -2.35496 0.14780 0.22913 2.49175 2.60945 2.92164 3.60413 3.94009 4.07780 4.34176 4.39099 4.73383 4.86685 4.94284 4.99842 5.13631 5.19230 5.40587 5.44338 5.53000 5.53859 5.73573 5.77183 5.81644 5.88405 5.94678 6.02393 6.15393 6.16443 6.27126 6.39548 6.55438 6.75373 6.92390 7.00116 7.14293 7.30570 8.15313 10.62373 10.99509 Molecular weight = 340.11amu Principal moments of inertia in cm(-1) A = 0.018155 B = 0.003542 C = 0.003271 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1541.933075 B = 7903.567019 C = 8557.027436 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.691 6.691 2 C 0.508 3.492 3 O -0.708 6.708 4 C -0.139 4.139 5 H 0.071 0.929 6 C -0.107 4.107 7 C -0.122 4.122 8 C -0.121 4.121 9 C -0.114 4.114 10 C -0.077 4.077 11 H 0.108 0.892 12 C 0.534 3.466 13 O -0.474 6.474 14 N -0.675 5.675 15 C 0.224 3.776 16 C -0.105 4.105 17 C -0.039 4.039 18 C -0.133 4.133 19 C 0.385 3.615 20 F -0.148 7.148 21 F -0.162 7.162 22 F -0.173 7.173 23 F -0.167 7.167 24 F -0.165 7.165 25 C -0.159 4.159 26 H 0.065 0.935 27 H 0.079 0.921 28 H 0.056 0.944 29 H 0.055 0.945 30 H 0.060 0.940 31 H 0.055 0.945 32 H 0.077 0.923 33 H 0.060 0.940 34 H 0.418 0.582 35 H 0.185 0.815 36 H 0.184 0.816 37 H 0.176 0.824 38 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.706 -3.530 -7.856 11.557 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 -0.606 6.606 2 C 0.343 3.657 3 O -0.625 6.625 4 C -0.161 4.161 5 H 0.089 0.911 6 C -0.144 4.144 7 C -0.159 4.159 8 C -0.158 4.158 9 C -0.152 4.152 10 C -0.098 4.098 11 H 0.125 0.875 12 C 0.323 3.677 13 O -0.344 6.344 14 N -0.321 5.321 15 C 0.126 3.874 16 C -0.125 4.125 17 C -0.057 4.057 18 C -0.151 4.151 19 C 0.378 3.622 20 F -0.148 7.148 21 F -0.161 7.161 22 F -0.171 7.171 23 F -0.165 7.165 24 F -0.163 7.163 25 C -0.179 4.179 26 H 0.083 0.917 27 H 0.098 0.902 28 H 0.075 0.925 29 H 0.073 0.927 30 H 0.078 0.922 31 H 0.074 0.926 32 H 0.095 0.905 33 H 0.078 0.922 34 H 0.255 0.745 35 H 0.202 0.798 36 H 0.201 0.799 37 H 0.194 0.806 38 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges 6.600 -3.116 -7.959 10.799 hybrid contribution 1.802 -0.919 -0.795 2.174 sum 8.402 -4.035 -8.755 12.788 Atomic orbital electron populations 1.90607 1.17986 1.90207 1.61843 1.17907 0.86281 0.85662 0.75820 1.90586 1.74034 1.34386 1.63498 1.22204 0.93460 1.02858 0.97529 0.91109 1.21501 0.98174 0.91960 1.02775 1.21642 0.95700 0.98774 0.99806 1.21570 0.96804 0.98217 0.99231 1.21650 0.97293 0.94223 1.02006 1.21154 1.00642 0.97660 0.90345 0.87453 1.21272 0.83825 0.74830 0.87740 1.90696 1.21473 1.46504 1.75708 1.44087 1.12217 1.70755 1.05011 1.17367 0.93381 0.92981 0.83687 1.22242 0.97496 0.94461 0.98317 1.21366 0.96846 0.98096 0.89402 1.21792 0.91097 0.97523 1.04724 1.26457 0.72863 0.97995 0.64882 1.99999 1.60517 1.78487 1.75794 1.99921 1.44204 1.93212 1.78755 1.99921 1.69737 1.98029 1.49431 1.99918 1.76922 1.57080 1.82600 1.99921 1.92018 1.68676 1.55726 1.21319 1.05712 1.05029 0.85882 0.91660 0.90226 0.92511 0.92660 0.92153 0.92642 0.90463 0.92178 0.74459 0.79754 0.79915 0.80645 0.80273 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 909. 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 -0.69 -23.62 17.07 -20.23 -0.35 -23.97 16 2 C 0.51 15.32 5.85 36.01 0.21 15.53 16 3 O -0.71 -22.90 16.85 -20.25 -0.34 -23.25 16 4 C -0.14 -3.08 2.40 -91.77 -0.22 -3.31 16 5 H 0.07 1.49 8.14 -51.93 -0.42 1.07 16 6 C -0.11 -2.17 4.53 -26.73 -0.12 -2.29 16 7 C -0.12 -1.83 5.92 -26.74 -0.16 -1.99 16 8 C -0.12 -1.55 5.70 -26.74 -0.15 -1.71 16 9 C -0.11 -1.40 5.36 -26.74 -0.14 -1.54 16 10 C -0.08 -1.31 2.20 -91.78 -0.20 -1.51 16 11 H 0.11 1.85 7.85 -51.93 -0.41 1.44 16 12 C 0.53 8.94 5.00 -10.99 -0.05 8.89 16 13 O -0.47 -9.76 9.94 5.55 0.06 -9.70 16 14 N -0.67 -7.82 5.19 -9.87 -0.05 -7.87 16 15 C 0.22 2.39 6.29 -83.70 -0.53 1.87 16 16 C -0.11 -1.13 8.70 -39.39 -0.34 -1.47 16 17 C -0.04 -0.29 10.04 -39.61 -0.40 -0.68 16 18 C -0.13 -1.12 8.62 -39.55 -0.34 -1.46 16 19 C 0.39 4.34 4.82 -39.61 -0.19 4.14 16 20 F -0.15 -2.94 16.65 2.25 0.04 -2.90 16 21 F -0.16 -2.68 15.29 2.25 0.03 -2.65 16 22 F -0.17 -2.87 15.30 2.25 0.03 -2.83 16 23 F -0.17 -2.71 15.31 2.25 0.03 -2.68 16 24 F -0.17 -2.80 15.32 2.25 0.03 -2.76 16 25 C -0.16 -1.57 8.54 -39.39 -0.34 -1.91 16 26 H 0.06 1.44 7.85 -51.93 -0.41 1.04 16 27 H 0.08 1.75 5.51 -51.93 -0.29 1.47 16 28 H 0.06 0.80 8.14 -51.93 -0.42 0.37 16 29 H 0.05 0.77 8.14 -51.93 -0.42 0.34 16 30 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 31 H 0.05 0.75 7.22 -51.93 -0.37 0.38 16 32 H 0.08 0.89 8.14 -51.93 -0.42 0.46 16 33 H 0.06 0.55 7.68 -51.93 -0.40 0.15 16 34 H 0.42 3.40 8.39 -40.82 -0.34 3.06 16 35 H 0.19 2.54 6.24 -52.48 -0.33 2.21 16 36 H 0.18 0.73 8.06 -52.49 -0.42 0.31 16 37 H 0.18 1.25 7.39 -52.49 -0.39 0.86 16 38 H 0.18 1.58 7.39 -52.48 -0.39 1.19 16 LS Contribution 325.20 15.07 4.90 4.90 Total: -1.00 -42.13 325.20 -4.44 -46.57 By element: Atomic # 1 Polarization: 20.43 SS G_CDS: -5.86 Total: 14.58 kcal Atomic # 6 Polarization: 15.54 SS G_CDS: -2.98 Total: 12.56 kcal Atomic # 7 Polarization: -7.82 SS G_CDS: -0.05 Total: -7.87 kcal Atomic # 8 Polarization: -56.28 SS G_CDS: -0.63 Total: -56.92 kcal Atomic # 9 Polarization: -14.00 SS G_CDS: 0.18 Total: -13.82 kcal Total LS contribution 4.90 Total: 4.90 kcal Total: -42.13 -4.44 -46.57 kcal The number of atoms in the molecule is 38 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. REAL300000674696.mol2 39 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 273.286 kcal (2) G-P(sol) polarization free energy of solvation -42.126 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 231.160 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.442 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.568 kcal (6) G-S(sol) free energy of system = (1) + (5) 226.718 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 44.76 seconds