Wall clock time and date at job start Wed Jan 15 2020 09:57:56 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 1.53003 * 1 3 3 C 1.53002 * 109.47233 * 2 1 4 4 C 1.53001 * 109.46882 * 174.75277 * 3 2 1 5 5 C 1.50706 * 109.47152 * 63.12877 * 4 3 2 6 6 O 1.21912 * 119.99973 * 89.99648 * 5 4 3 7 7 O 1.21923 * 119.99862 * 270.00105 * 5 4 3 8 8 N 1.46898 * 109.46955 * 183.12694 * 4 3 2 9 9 H 1.00896 * 109.47075 * 302.91016 * 8 4 3 10 10 C 1.46896 * 109.47228 * 182.90811 * 8 4 3 11 11 C 1.46898 * 109.47236 * 62.90751 * 8 4 3 12 12 C 1.50701 * 109.47401 * 185.79201 * 11 8 4 13 13 C 1.38217 * 119.99653 * 270.27888 * 12 11 8 14 14 C 1.38261 * 119.99558 * 179.97438 * 13 12 11 15 15 C 1.38205 * 120.00045 * 359.97311 * 14 13 12 16 16 C 1.38258 * 120.00226 * 359.97438 * 15 14 13 17 Xx 1.81002 * 120.00116 * 179.97438 * 16 15 14 18 17 F 9.52956 * 88.76137 * 356.37881 * 2 1 3 19 18 F 1.61000 * 89.99977 * 315.00035 * 17 16 15 20 19 F 1.60998 * 89.99830 * 134.99741 * 17 16 15 21 20 F 1.60998 * 89.99837 * 44.99917 * 17 16 15 22 21 F 1.60998 * 90.00163 * 224.99917 * 17 16 15 23 22 C 1.38214 * 119.99829 * 359.80984 * 16 15 14 24 23 H 1.08997 * 109.46701 * 60.00072 * 1 2 3 25 24 H 1.08994 * 109.47391 * 179.97438 * 1 2 3 26 25 H 1.09000 * 109.46862 * 300.00523 * 1 2 3 27 26 H 1.08997 * 109.46701 * 119.99928 * 2 1 3 28 27 H 1.09003 * 109.47362 * 239.99521 * 2 1 3 29 28 H 1.08993 * 109.46990 * 294.75246 * 3 2 1 30 29 H 1.08998 * 109.47150 * 54.75492 * 3 2 1 31 30 H 1.08998 * 109.47265 * 303.12841 * 4 3 2 32 31 H 1.08996 * 109.47301 * 300.00186 * 10 8 4 33 32 H 1.09003 * 109.47303 * 59.99881 * 10 8 4 34 33 H 1.08996 * 109.47381 * 179.97438 * 10 8 4 35 34 H 1.09001 * 109.47249 * 305.79719 * 11 8 4 36 35 H 1.09007 * 109.46854 * 65.79116 * 11 8 4 37 36 H 1.07993 * 120.00297 * 359.96728 * 13 12 11 38 37 H 1.07996 * 119.99714 * 179.97438 * 14 13 12 39 38 H 1.08004 * 120.00063 * 179.97438 * 15 14 13 40 39 H 1.08001 * 119.99886 * 179.97438 * 23 16 15 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 3.5644 1.4444 0.1319 5 6 4.1733 0.7645 -1.0673 6 8 4.4619 1.4163 -2.0563 7 8 4.3771 -0.4374 -1.0484 8 7 4.0476 2.8296 0.2072 9 1 3.7410 3.3376 -0.6088 10 6 5.5154 2.8338 0.2638 11 6 3.5092 3.4711 1.4141 12 6 3.8870 4.9300 1.4187 13 6 5.0711 5.3353 2.0052 14 6 5.4180 6.6737 2.0089 15 6 4.5809 7.6061 1.4258 16 6 3.3970 7.2005 0.8382 17 9 1.3240 9.5083 -0.6017 18 9 2.4884 9.3870 1.3498 19 9 2.1126 7.4565 -1.1996 20 9 3.5675 9.1148 -0.6365 21 9 1.0334 7.7288 0.7867 22 6 3.0524 5.8620 0.8305 23 1 -0.3632 0.5138 -0.8900 24 1 -0.3634 -1.0276 -0.0005 25 1 -0.3633 0.5139 0.8900 26 1 1.8933 -0.5138 0.8900 27 1 1.8934 -0.5139 -0.8900 28 1 1.7555 1.9284 -0.9332 29 1 1.6021 1.9827 0.8393 30 1 3.8514 0.9098 1.0374 31 1 5.8467 2.2851 1.1453 32 1 5.9149 2.3578 -0.6318 33 1 5.8740 3.8616 0.3192 34 1 2.4233 3.3769 1.4221 35 1 3.9224 2.9860 2.2985 36 1 5.7253 4.6067 2.4605 37 1 6.3430 6.9905 2.4675 38 1 4.8517 8.6517 1.4291 39 1 2.1273 5.5452 0.3719 RHF calculation, no. of doubly occupied orbitals= 61 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 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 REAL300010613785.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 09:57:56 Heat of formation + Delta-G solvation = 354.001983 kcal Electronic energy + Delta-G solvation = -30031.692813 eV Core-core repulsion = 24874.079609 eV Total energy + Delta-G solvation = -5157.613204 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 315.135 amu Computer time = 24.22 seconds Orbital eigenvalues (eV) -44.19712 -44.05357 -43.94247 -43.87304 -43.75057 -43.71106 -41.63662 -38.91748 -36.23207 -34.85233 -34.38449 -33.48604 -31.23179 -30.02654 -27.38388 -25.52012 -24.88973 -24.09944 -22.66233 -21.20427 -19.48205 -19.12279 -18.67109 -18.19023 -17.84692 -16.94346 -16.76055 -16.02218 -15.83533 -15.70593 -15.49159 -15.32339 -14.98147 -14.83537 -14.80450 -14.57308 -14.48595 -14.45194 -14.35767 -14.30918 -14.14965 -14.08361 -13.94930 -13.94429 -13.71052 -13.67066 -13.51845 -13.44656 -13.38165 -13.08514 -12.46821 -12.25031 -12.21997 -11.79233 -11.74853 -11.74618 -11.70133 -11.17437 -9.91525 -9.73093 -9.49354 -5.12977 -4.61289 -3.84873 -1.74919 -1.55156 0.09360 0.90527 1.40711 1.91445 1.93821 2.07990 2.25707 2.37112 2.48044 2.53444 2.66818 2.88191 2.98656 3.13219 3.23388 3.31399 3.35209 3.50325 3.53672 3.63535 3.65797 3.78314 3.88505 3.94908 3.98390 4.03735 4.08128 4.28296 4.47228 4.52100 4.71524 5.08248 5.18478 5.38365 8.25280 8.49344 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.153 4.153 2 C -0.118 4.118 3 C -0.127 4.127 4 C -0.055 4.055 5 C 0.496 3.504 6 O -0.668 6.668 7 O -0.631 6.631 8 N -0.364 5.364 9 H 0.427 0.573 10 C -0.051 4.051 11 C 0.033 3.967 12 C -0.095 4.095 13 C -0.079 4.079 14 C -0.056 4.056 15 C -0.086 4.086 16 C 0.381 3.619 17 F -0.101 7.101 18 F -0.167 7.167 19 F -0.172 7.172 20 F -0.166 7.166 21 F -0.174 7.174 22 C -0.094 4.094 23 H 0.056 0.944 24 H 0.061 0.939 25 H 0.052 0.948 26 H 0.069 0.931 27 H 0.084 0.916 28 H 0.083 0.917 29 H 0.072 0.928 30 H 0.131 0.869 31 H 0.116 0.884 32 H 0.142 0.858 33 H 0.109 0.891 34 H 0.147 0.853 35 H 0.151 0.849 36 H 0.174 0.826 37 H 0.189 0.811 38 H 0.192 0.808 39 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.480 2.693 13.919 15.199 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 -0.210 4.210 2 C -0.156 4.156 3 C -0.164 4.164 4 C -0.159 4.159 5 C 0.325 3.675 6 O -0.583 6.583 7 O -0.541 6.541 8 N 0.057 4.943 9 H 0.264 0.736 10 C -0.193 4.193 11 C -0.089 4.089 12 C -0.095 4.095 13 C -0.097 4.097 14 C -0.074 4.074 15 C -0.103 4.103 16 C 0.375 3.625 17 F -0.101 7.101 18 F -0.166 7.166 19 F -0.170 7.170 20 F -0.164 7.164 21 F -0.172 7.172 22 C -0.111 4.111 23 H 0.075 0.925 24 H 0.081 0.919 25 H 0.071 0.929 26 H 0.087 0.913 27 H 0.103 0.897 28 H 0.102 0.898 29 H 0.090 0.910 30 H 0.149 0.851 31 H 0.134 0.866 32 H 0.160 0.840 33 H 0.127 0.873 34 H 0.165 0.835 35 H 0.169 0.831 36 H 0.192 0.808 37 H 0.206 0.794 38 H 0.209 0.791 39 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges 5.754 2.264 13.789 15.112 hybrid contribution -1.292 1.487 -0.500 2.032 sum 4.463 3.752 13.289 14.511 Atomic orbital electron populations 1.21783 0.95036 1.02553 1.01657 1.21403 0.95882 0.93725 1.04558 1.21950 0.89792 1.01396 1.03292 1.25823 1.00518 0.78032 1.11556 1.17872 0.78963 0.87025 0.83625 1.90868 1.62293 1.70033 1.35109 1.90908 1.61232 1.17541 1.84371 1.45248 1.16082 1.17363 1.15578 0.73609 1.24141 0.76719 1.07529 1.10886 1.22770 1.06320 0.88760 0.91001 1.19527 0.94914 0.92996 1.02092 1.21902 0.94924 0.97715 0.95141 1.21569 0.99022 0.90022 0.96743 1.22212 0.87878 1.06417 0.93834 1.26228 0.75213 0.67402 0.93700 2.00000 1.86055 1.99888 1.24202 1.99922 1.98658 1.94675 1.23305 1.99923 1.88734 1.84297 1.44058 1.99924 1.56686 1.97422 1.62393 1.99921 1.77783 1.94167 1.45320 1.21703 1.03776 0.86607 0.99062 0.92512 0.91949 0.92889 0.91274 0.89719 0.89825 0.90954 0.85114 0.86568 0.83999 0.87277 0.83487 0.83075 0.80827 0.79429 0.79101 0.79262 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 561. 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 0.25 9.91 37.16 0.37 0.62 16 2 C -0.12 0.09 5.51 -26.73 -0.15 -0.06 16 3 C -0.13 0.58 4.54 -26.73 -0.12 0.46 16 4 C -0.06 0.25 1.73 -68.86 -0.12 0.13 16 5 C 0.50 2.82 5.33 36.01 0.19 3.02 16 6 O -0.67 -5.99 16.04 -20.22 -0.32 -6.31 16 7 O -0.63 -7.43 17.20 -20.23 -0.35 -7.78 16 8 N -0.36 3.78 0.22 -237.73 -0.05 3.72 16 9 H 0.43 -4.24 7.89 -39.29 -0.31 -4.55 16 10 C -0.05 0.54 8.27 60.06 0.50 1.04 16 11 C 0.03 -0.48 4.62 -4.98 -0.02 -0.50 16 12 C -0.09 1.27 4.74 -104.62 -0.50 0.77 16 13 C -0.08 1.16 7.85 -39.58 -0.31 0.85 16 14 C -0.06 0.75 10.05 -39.58 -0.40 0.35 16 15 C -0.09 0.78 8.62 -39.59 -0.34 0.44 16 16 C 0.38 -2.21 4.82 -39.58 -0.19 -2.40 16 17 F -0.10 -0.82 16.66 2.25 0.04 -0.78 16 18 F -0.17 -0.54 15.31 2.25 0.03 -0.51 16 19 F -0.17 -0.56 15.31 2.25 0.03 -0.52 16 20 F -0.17 -0.56 15.31 2.25 0.03 -0.53 16 21 F -0.17 -0.53 15.31 2.25 0.03 -0.50 16 22 C -0.09 0.90 8.28 -39.59 -0.33 0.57 16 23 H 0.06 -0.07 8.14 -51.93 -0.42 -0.49 16 24 H 0.06 -0.05 8.14 -51.93 -0.42 -0.48 16 25 H 0.05 -0.17 8.14 -51.93 -0.42 -0.59 16 26 H 0.07 -0.08 8.14 -51.93 -0.42 -0.51 16 27 H 0.08 0.31 7.04 -51.93 -0.37 -0.05 16 28 H 0.08 -0.29 8.14 -51.93 -0.42 -0.72 16 29 H 0.07 -0.65 6.08 -51.93 -0.32 -0.96 16 30 H 0.13 -0.81 8.13 -51.93 -0.42 -1.23 16 31 H 0.12 -1.51 8.11 -51.93 -0.42 -1.93 16 32 H 0.14 -0.75 6.10 -51.93 -0.32 -1.07 16 33 H 0.11 -1.53 5.94 -51.93 -0.31 -1.84 16 34 H 0.15 -2.22 5.83 -51.93 -0.30 -2.53 16 35 H 0.15 -2.60 8.02 -51.92 -0.42 -3.01 16 36 H 0.17 -3.11 7.92 -52.49 -0.42 -3.53 16 37 H 0.19 -2.98 8.06 -52.49 -0.42 -3.40 16 38 H 0.19 -1.68 7.40 -52.48 -0.39 -2.07 16 39 H 0.19 -1.85 7.40 -52.49 -0.39 -2.24 16 LS Contribution 330.24 15.07 4.98 4.98 Total: 0.00 -30.24 330.24 -3.90 -34.13 By element: Atomic # 1 Polarization: -24.28 SS G_CDS: -6.91 Total: -31.19 kcal Atomic # 6 Polarization: 6.70 SS G_CDS: -1.42 Total: 5.28 kcal Atomic # 7 Polarization: 3.78 SS G_CDS: -0.05 Total: 3.72 kcal Atomic # 8 Polarization: -13.42 SS G_CDS: -0.67 Total: -14.10 kcal Atomic # 9 Polarization: -3.01 SS G_CDS: 0.18 Total: -2.84 kcal Total LS contribution 4.98 Total: 4.98 kcal Total: -30.24 -3.90 -34.13 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. REAL300010613785.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 388.135 kcal (2) G-P(sol) polarization free energy of solvation -30.235 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 357.900 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.898 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -34.133 kcal (6) G-S(sol) free energy of system = (1) + (5) 354.002 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.22 seconds