Wall clock time and date at job start Mon Jan 13 2020 18:05:45 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 C 2 2 C 1.53003 * 1 3 3 C 1.52999 * 109.47334 * 2 1 4 4 C 1.52998 * 109.47281 * 120.00556 * 2 1 3 5 5 C 1.53003 * 109.47262 * 64.99737 * 4 2 1 6 6 C 1.53000 * 109.47100 * 64.99901 * 5 4 2 7 7 C 1.50694 * 109.47191 * 68.45707 * 6 5 4 8 8 O 1.21932 * 120.00130 * 13.58230 * 7 6 5 9 9 O 1.21928 * 120.00392 * 193.58070 * 7 6 5 10 10 C 1.50700 * 109.47213 * 184.99773 * 5 4 2 11 11 O 1.21290 * 119.99765 * 350.14278 * 10 5 4 12 12 N 1.34773 * 119.99803 * 170.13048 * 10 5 4 13 13 C 1.39928 * 119.99883 * 177.03463 * 12 10 5 14 14 C 1.38852 * 120.06600 * 27.59729 * 13 12 10 15 15 C 1.38134 * 119.92876 * 180.02562 * 14 13 12 16 16 C 1.38267 * 120.06937 * 0.02562 * 15 14 13 17 17 C 1.38301 * 120.13938 * 0.02562 * 16 15 14 18 Xx 1.81005 * 119.96107 * 179.97438 * 17 16 15 19 18 F 9.01817 * 153.26240 * 184.91085 * 5 1 2 20 19 F 1.61000 * 90.00207 * 314.99784 * 18 17 16 21 20 F 1.61000 * 89.99793 * 134.99784 * 18 17 16 22 21 F 1.60995 * 89.99900 * 44.99910 * 18 17 16 23 22 F 1.61002 * 89.99939 * 224.99735 * 18 17 16 24 23 C 1.38091 * 120.07127 * 359.67639 * 17 16 15 25 24 H 1.08992 * 109.47103 * 179.97438 * 1 2 3 26 25 H 1.09004 * 109.46246 * 299.99632 * 1 2 3 27 26 H 1.08990 * 109.47154 * 59.99374 * 1 2 3 28 27 H 1.09007 * 109.46735 * 240.00456 * 2 1 3 29 28 H 1.09007 * 109.46837 * 60.00518 * 3 2 1 30 29 H 1.09001 * 109.46882 * 180.02562 * 3 2 1 31 30 H 1.09000 * 109.47531 * 300.00286 * 3 2 1 32 31 H 1.08998 * 109.47093 * 184.99720 * 4 2 1 33 32 H 1.09001 * 109.46840 * 304.99592 * 4 2 1 34 33 H 1.08999 * 109.46919 * 305.00141 * 5 4 2 35 34 H 1.09000 * 109.47157 * 188.45737 * 6 5 4 36 35 H 1.09002 * 109.47227 * 308.45796 * 6 5 4 37 36 H 0.97002 * 120.00357 * 357.05021 * 12 10 5 38 37 H 1.07999 * 120.04324 * 359.97287 * 14 13 12 39 38 H 1.08007 * 119.96984 * 180.02562 * 15 14 13 40 39 H 1.08004 * 119.92550 * 179.97438 * 16 15 14 41 40 H 1.08004 * 120.03557 * 180.02562 * 24 17 16 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 1.5300 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 2.0401 -0.7214 1.2491 5 6 1.6353 -2.1956 1.1878 6 6 2.3448 -2.8708 0.0124 7 6 3.8224 -2.9517 0.2969 8 8 4.2385 -2.7446 1.4242 9 8 4.6021 -3.2242 -0.6000 10 6 2.0295 -2.8786 2.4720 11 8 2.7343 -2.3027 3.2736 12 7 1.5986 -4.1293 2.7297 13 6 2.0148 -4.7869 3.8926 14 6 2.3597 -4.0543 5.0205 15 6 2.7707 -4.7063 6.1668 16 6 2.8393 -6.0871 6.1917 17 6 2.4974 -6.8196 5.0695 18 9 2.6671 -10.2347 5.1420 19 9 4.0270 -8.5386 5.8271 20 9 1.1523 -8.7152 4.3871 21 9 1.8690 -8.6337 6.5467 22 9 3.3104 -8.6201 3.6674 23 6 2.0799 -6.1740 3.9224 24 1 -0.3633 -1.0276 -0.0005 25 1 -0.3632 0.5138 0.8901 26 1 -0.3633 0.5139 -0.8898 27 1 1.8933 -0.5138 -0.8901 28 1 1.6768 1.9563 0.8901 29 1 3.1301 1.4424 -0.0005 30 1 1.6768 1.9564 -0.8899 31 1 3.1264 -0.6445 1.2950 32 1 1.6055 -0.2618 2.1369 33 1 0.5563 -2.2707 1.0526 34 1 1.9456 -3.8758 -0.1242 35 1 2.1808 -2.2883 -0.8942 36 1 1.0002 -4.5738 2.1090 37 1 2.3076 -2.9757 5.0015 38 1 3.0388 -4.1371 7.0447 39 1 3.1614 -6.5945 7.0890 40 1 1.8127 -6.7466 3.0466 RHF calculation, no. of doubly occupied orbitals= 66 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 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 REAL300000674706.mol2 41 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 18:05:45 Heat of formation + Delta-G solvation = 227.526661 kcal Electronic energy + Delta-G solvation = -33392.983821 eV Core-core repulsion = 27796.633642 eV Total energy + Delta-G solvation = -5596.350179 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 342.127 amu Computer time = 14.03 seconds Orbital eigenvalues (eV) -43.72921 -43.50180 -42.28476 -42.12042 -41.50855 -40.96134 -39.23648 -37.32727 -36.19564 -34.87207 -32.59818 -31.95400 -31.47304 -29.92989 -27.03586 -26.52555 -24.51448 -23.27452 -22.30100 -20.18535 -19.58163 -18.20608 -17.42303 -16.84935 -16.63193 -15.57297 -15.39323 -15.08921 -14.65516 -14.34270 -14.11061 -13.99084 -13.84045 -13.79695 -13.78419 -13.51502 -13.49749 -13.36694 -13.17868 -12.81718 -12.60647 -12.46704 -12.39005 -12.28086 -12.19016 -12.15250 -12.08786 -12.03087 -11.83752 -11.55747 -11.47520 -11.27517 -11.16266 -10.84434 -10.70098 -10.37771 -10.27000 -10.09817 -10.04861 -9.86020 -9.58943 -9.26885 -8.60552 -7.69073 -7.60031 -7.19110 -4.15431 -3.12412 -2.06698 0.41266 0.50385 2.74364 2.79298 3.29775 3.89541 4.17139 4.32536 4.53801 4.60114 4.92368 4.97839 5.04461 5.14871 5.30059 5.34046 5.42427 5.47995 5.60705 5.63858 5.66105 5.70349 5.79069 5.87629 5.92046 5.97780 6.07521 6.20856 6.28510 6.40072 6.40449 6.46886 6.60490 6.64695 6.81494 6.96276 7.32212 8.42445 10.44785 10.78140 Molecular weight = 342.13amu Principal moments of inertia in cm(-1) A = 0.018466 B = 0.003128 C = 0.002995 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1515.954989 B = 8949.972159 C = 9345.853174 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.147 4.147 2 C -0.103 4.103 3 C -0.143 4.143 4 C -0.092 4.092 5 C -0.078 4.078 6 C -0.188 4.188 7 C 0.483 3.517 8 O -0.670 6.670 9 O -0.700 6.700 10 C 0.548 3.452 11 O -0.478 6.478 12 N -0.672 5.672 13 C 0.234 3.766 14 C -0.109 4.109 15 C -0.053 4.053 16 C -0.129 4.129 17 C 0.345 3.655 18 F -0.135 7.135 19 F -0.037 7.037 20 F -0.222 7.222 21 F -0.318 7.318 22 F -0.055 7.055 23 C -0.163 4.163 24 H 0.054 0.946 25 H 0.051 0.949 26 H 0.050 0.950 27 H 0.075 0.925 28 H 0.051 0.949 29 H 0.056 0.944 30 H 0.050 0.950 31 H 0.090 0.910 32 H 0.058 0.942 33 H 0.081 0.919 34 H 0.059 0.941 35 H 0.077 0.923 36 H 0.414 0.586 37 H 0.187 0.813 38 H 0.177 0.823 39 H 0.173 0.827 40 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.340 3.937 7.648 13.450 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 -0.204 4.204 2 C -0.121 4.121 3 C -0.201 4.201 4 C -0.129 4.129 5 C -0.099 4.099 6 C -0.228 4.228 7 C 0.318 3.682 8 O -0.585 6.585 9 O -0.616 6.616 10 C 0.338 3.662 11 O -0.349 6.349 12 N -0.316 5.316 13 C 0.135 3.865 14 C -0.129 4.129 15 C -0.071 4.071 16 C -0.148 4.148 17 C 0.335 3.665 18 F -0.135 7.135 19 F -0.035 7.035 20 F -0.219 7.219 21 F -0.313 7.313 22 F -0.053 7.053 23 C -0.184 4.184 24 H 0.073 0.927 25 H 0.070 0.930 26 H 0.069 0.931 27 H 0.093 0.907 28 H 0.070 0.930 29 H 0.075 0.925 30 H 0.069 0.931 31 H 0.108 0.892 32 H 0.077 0.923 33 H 0.099 0.901 34 H 0.078 0.922 35 H 0.096 0.904 36 H 0.251 0.749 37 H 0.203 0.797 38 H 0.194 0.806 39 H 0.190 0.810 40 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges -9.438 4.468 8.193 13.273 hybrid contribution -0.654 -1.847 -0.646 2.063 sum -10.092 2.621 7.548 12.872 Atomic orbital electron populations 1.21903 0.95879 1.01419 1.01206 1.21221 0.95167 0.96306 0.99420 1.21788 1.01454 0.95862 1.00973 1.21444 1.03855 0.91190 0.96461 1.21070 0.99613 0.97002 0.92205 1.22979 1.04089 0.99213 0.96507 1.18272 0.86105 0.77436 0.86371 1.90743 1.79558 1.61053 1.27133 1.90666 1.58483 1.60437 1.52041 1.20743 0.77713 0.79344 0.88379 1.90529 1.32518 1.64078 1.47725 1.44010 1.48876 1.17017 1.21667 1.17444 0.95172 0.85767 0.88137 1.22302 0.96708 1.04244 0.89666 1.21367 0.97850 0.88076 0.99805 1.21842 1.03285 0.91352 0.98290 1.26835 1.05907 0.38703 0.95053 1.99970 1.75129 1.40556 1.97834 1.99937 1.80037 1.94295 1.29281 1.99911 1.65793 1.90762 1.65445 1.99933 1.88235 1.60735 1.82433 1.99937 1.92715 1.96540 1.16080 1.21177 1.06269 0.91228 0.99720 0.92699 0.92952 0.93129 0.90652 0.92994 0.92458 0.93138 0.89193 0.92291 0.90070 0.92200 0.90444 0.74934 0.79667 0.80618 0.80952 0.80729 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 257. 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 -0.15 -1.62 8.95 37.16 0.33 -1.29 16 2 C -0.10 -1.45 2.79 -90.62 -0.25 -1.71 16 3 C -0.14 -1.84 9.19 37.16 0.34 -1.50 16 4 C -0.09 -1.55 3.31 -26.73 -0.09 -1.64 16 5 C -0.08 -1.29 2.34 -91.77 -0.21 -1.50 16 6 C -0.19 -3.87 5.50 -27.89 -0.15 -4.03 16 7 C 0.48 14.02 7.29 36.00 0.26 14.28 16 8 O -0.67 -20.56 12.90 -27.51 -0.35 -20.91 16 9 O -0.70 -23.69 18.00 -20.23 -0.36 -24.05 16 10 C 0.55 9.58 5.05 -10.99 -0.06 9.52 16 11 O -0.48 -9.61 11.52 -17.37 -0.20 -9.81 16 12 N -0.67 -9.28 5.36 -9.86 -0.05 -9.33 16 13 C 0.23 3.07 6.42 -83.69 -0.54 2.53 16 14 C -0.11 -1.27 8.76 -39.39 -0.34 -1.61 16 15 C -0.05 -0.46 10.04 -39.61 -0.40 -0.86 16 16 C -0.13 -1.35 8.62 -39.55 -0.34 -1.69 16 17 C 0.34 4.73 4.82 -39.61 -0.19 4.54 16 18 F -0.14 -2.84 16.66 2.25 0.04 -2.80 16 19 F -0.04 -0.62 15.32 2.25 0.03 -0.58 16 20 F -0.22 -4.30 15.29 2.25 0.03 -4.27 16 21 F -0.32 -6.24 15.30 2.25 0.03 -6.21 16 22 F -0.05 -0.98 15.33 2.25 0.03 -0.94 16 23 C -0.16 -2.11 8.52 -39.39 -0.34 -2.45 16 24 H 0.05 0.57 6.46 -51.93 -0.34 0.24 16 25 H 0.05 0.53 8.14 -51.93 -0.42 0.11 16 26 H 0.05 0.50 8.14 -51.93 -0.42 0.08 16 27 H 0.08 1.19 6.19 -51.93 -0.32 0.87 16 28 H 0.05 0.60 8.14 -51.93 -0.42 0.18 16 29 H 0.06 0.81 8.14 -51.93 -0.42 0.38 16 30 H 0.05 0.56 8.14 -51.93 -0.42 0.14 16 31 H 0.09 1.96 6.66 -51.93 -0.35 1.61 16 32 H 0.06 0.90 8.10 -51.93 -0.42 0.48 16 33 H 0.08 1.01 6.34 -51.93 -0.33 0.68 16 34 H 0.06 1.10 8.14 -51.93 -0.42 0.68 16 35 H 0.08 1.52 6.12 -51.93 -0.32 1.20 16 36 H 0.41 4.40 8.79 -40.82 -0.36 4.04 16 37 H 0.19 2.29 5.70 -52.49 -0.30 1.99 16 38 H 0.18 0.83 8.06 -52.48 -0.42 0.41 16 39 H 0.17 1.57 7.39 -52.48 -0.39 1.18 16 40 H 0.18 2.15 7.39 -52.48 -0.39 1.76 16 LS Contribution 343.34 15.07 5.17 5.17 Total: -1.00 -41.03 343.34 -4.06 -45.10 By element: Atomic # 1 Polarization: 22.51 SS G_CDS: -6.47 Total: 16.04 kcal Atomic # 6 Polarization: 14.58 SS G_CDS: -1.97 Total: 12.60 kcal Atomic # 7 Polarization: -9.28 SS G_CDS: -0.05 Total: -9.33 kcal Atomic # 8 Polarization: -53.86 SS G_CDS: -0.92 Total: -54.77 kcal Atomic # 9 Polarization: -14.98 SS G_CDS: 0.18 Total: -14.80 kcal Total LS contribution 5.17 Total: 5.17 kcal Total: -41.03 -4.06 -45.10 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. REAL300000674706.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 272.622 kcal (2) G-P(sol) polarization free energy of solvation -41.033 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 231.589 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.062 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.095 kcal (6) G-S(sol) free energy of system = (1) + (5) 227.527 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.03 seconds