Wall clock time and date at job start Wed Jan 15 2020 13:34:48 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 1.22353 * 1 3 3 O 1.22341 * 119.99630 * 2 1 4 4 C 1.47161 * 119.99996 * 179.73040 * 2 1 3 5 5 C 1.40485 * 120.48968 * 180.27683 * 4 2 1 6 6 C 1.36814 * 118.47960 * 179.97438 * 5 4 2 7 7 C 1.39425 * 119.39953 * 0.02562 * 6 5 4 8 8 N 1.38336 * 119.52334 * 180.02562 * 7 6 5 9 9 C 1.46500 * 120.00226 * 359.97438 * 8 7 6 10 10 C 1.50701 * 109.47047 * 180.02562 * 9 8 7 11 11 C 1.38216 * 119.99333 * 270.26766 * 10 9 8 12 12 C 1.38256 * 119.99537 * 180.02562 * 11 10 9 13 13 C 1.38214 * 120.00225 * 359.97438 * 12 11 10 14 14 C 1.38255 * 119.99941 * 359.97438 * 13 12 11 15 Xx 1.81001 * 120.00136 * 179.97438 * 14 13 12 16 15 F 9.06749 * 135.56307 * 221.18357 * 6 1 2 17 16 F 1.61003 * 89.99806 * 314.99828 * 15 14 13 18 17 F 1.60994 * 90.00246 * 135.00007 * 15 14 13 19 18 F 1.61001 * 90.00037 * 44.99471 * 15 14 13 20 19 F 1.60999 * 90.00182 * 224.99912 * 15 14 13 21 20 C 1.38217 * 120.00136 * 359.81257 * 14 13 12 22 21 N 1.32670 * 120.95275 * 359.97235 * 7 6 5 23 22 C 1.31597 * 121.65195 * 359.77099 * 22 7 6 24 23 H 1.08002 * 120.76079 * 359.95478 * 5 4 2 25 24 H 1.07997 * 120.30047 * 179.97438 * 6 5 4 26 25 H 0.97002 * 119.99846 * 179.97438 * 8 7 6 27 26 H 1.09001 * 109.46744 * 300.00189 * 9 8 7 28 27 H 1.08996 * 109.47017 * 59.99941 * 9 8 7 29 28 H 1.07995 * 120.00457 * 359.97438 * 11 10 9 30 29 H 1.08001 * 120.00144 * 179.97438 * 12 11 10 31 30 H 1.08002 * 120.00016 * 179.97438 * 13 12 11 32 31 H 1.07996 * 120.00009 * 180.02562 * 21 14 13 33 32 H 1.08005 * 119.75115 * 179.97438 * 23 22 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 1.2235 0.0000 0.0000 3 8 1.8352 1.0595 0.0000 4 6 1.9593 -1.2744 0.0060 5 6 3.3641 -1.2864 0.0119 6 6 4.0062 -2.4945 0.0179 7 6 3.2548 -3.6690 0.0174 8 7 3.9014 -4.8919 0.0240 9 6 5.3654 -4.9465 0.0308 10 6 5.8144 -6.3850 0.0365 11 6 6.0094 -7.0432 1.2362 12 6 6.4219 -8.3628 1.2414 13 6 6.6386 -9.0240 0.0472 14 6 6.4425 -8.3659 -1.1528 15 9 6.9767 -10.0023 -4.1086 16 9 8.1031 -9.8309 -2.1346 17 9 5.3509 -8.6318 -3.2989 18 9 5.9306 -10.5120 -2.1529 19 9 7.5234 -7.9508 -3.2806 20 6 6.0259 -7.0480 -1.1581 21 7 1.9287 -3.6306 0.0118 22 6 1.2708 -2.4909 0.0110 23 1 3.9244 -0.3631 0.0114 24 1 5.0853 -2.5380 0.0221 25 1 3.3854 -5.7133 0.0241 26 1 5.7516 -4.4492 -0.8589 27 1 5.7435 -4.4439 0.9210 28 1 5.8405 -6.5266 2.1693 29 1 6.5747 -8.8771 2.1788 30 1 6.9612 -10.0547 0.0513 31 1 5.8723 -6.5340 -2.0955 32 1 0.1908 -2.4955 0.0059 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). 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=-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 REAL300011087085.mol2 33 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 13:34:48 Heat of formation + Delta-G solvation = 314.733838 kcal Electronic energy + Delta-G solvation = -27756.919674 eV Core-core repulsion = 22499.541799 eV Total energy + Delta-G solvation = -5257.377875 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 321.075 amu Computer time = 17.64 seconds Orbital eigenvalues (eV) -43.24895 -43.11777 -43.01091 -42.93460 -42.69181 -40.99392 -39.64335 -37.06168 -35.89810 -32.80192 -32.45678 -32.15928 -31.61078 -29.09068 -26.68358 -23.79619 -23.18709 -22.62421 -21.80887 -18.58526 -18.05937 -17.49509 -16.91691 -16.56767 -15.60429 -15.04609 -14.74725 -14.63357 -14.54331 -14.31017 -14.23159 -14.02263 -13.62883 -13.52836 -13.42479 -13.32454 -13.24752 -13.11265 -13.01061 -12.77842 -12.72924 -12.68607 -12.63032 -12.49176 -12.45413 -12.42790 -12.31700 -11.77666 -11.26230 -10.77522 -10.56104 -10.42817 -10.23146 -9.89175 -9.22101 -9.05388 -7.72364 -7.58227 -7.32080 -7.31353 -4.18198 -3.68331 -2.71885 -0.39712 -0.27333 1.79749 2.00245 2.08088 2.99171 3.15069 3.31606 3.62105 3.72164 3.80507 4.13508 4.36410 4.54038 4.62432 4.84604 4.90457 4.94717 5.15438 5.18525 5.26016 5.36460 5.68336 5.93071 6.04262 6.12166 6.41183 6.63434 6.96633 7.16849 7.34822 7.66343 8.60391 10.42248 10.83324 Molecular weight = 321.08amu Principal moments of inertia in cm(-1) A = 0.023078 B = 0.002675 C = 0.002574 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1212.969708 B =10465.056017 C =10876.739889 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.689 6.689 2 C 0.528 3.472 3 O -0.690 6.690 4 C -0.230 4.230 5 C -0.006 4.006 6 C -0.251 4.251 7 C 0.382 3.618 8 N -0.733 5.733 9 C 0.174 3.826 10 C -0.047 4.047 11 C -0.080 4.080 12 C -0.064 4.064 13 C -0.105 4.105 14 C 0.374 3.626 15 F -0.131 7.131 16 F -0.178 7.178 17 F -0.159 7.159 18 F -0.173 7.173 19 F -0.168 7.168 20 C -0.096 4.096 21 N -0.551 5.551 22 C 0.172 3.828 23 H 0.136 0.864 24 H 0.122 0.878 25 H 0.403 0.597 26 H 0.085 0.915 27 H 0.093 0.907 28 H 0.170 0.830 29 H 0.181 0.819 30 H 0.184 0.816 31 H 0.186 0.814 32 H 0.163 0.837 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.449 -22.337 6.687 29.123 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 -0.605 6.605 2 C 0.363 3.637 3 O -0.606 6.606 4 C -0.237 4.237 5 C -0.031 4.031 6 C -0.275 4.275 7 C 0.148 3.852 8 N -0.370 5.370 9 C 0.049 3.951 10 C -0.047 4.047 11 C -0.098 4.098 12 C -0.081 4.081 13 C -0.123 4.123 14 C 0.369 3.631 15 F -0.131 7.131 16 F -0.176 7.176 17 F -0.157 7.157 18 F -0.172 7.172 19 F -0.166 7.166 20 C -0.114 4.114 21 N -0.268 5.268 22 C 0.015 3.985 23 H 0.154 0.846 24 H 0.140 0.860 25 H 0.238 0.762 26 H 0.103 0.897 27 H 0.110 0.890 28 H 0.187 0.813 29 H 0.198 0.802 30 H 0.201 0.799 31 H 0.203 0.797 32 H 0.180 0.820 Dipole moment (debyes) X Y Z Total from point charges 16.953 -22.647 6.705 29.073 hybrid contribution 0.760 -0.657 -1.407 1.729 sum 17.713 -23.304 5.298 29.747 Atomic orbital electron populations 1.90734 1.17268 1.90375 1.62119 1.16443 0.85904 0.84536 0.76830 1.90720 1.73991 1.33726 1.62205 1.23510 0.95207 1.01013 1.03933 1.21387 0.94504 0.97260 0.89997 1.20997 0.99750 0.92245 1.14523 1.18201 0.88988 0.85119 0.92884 1.43918 1.03463 1.05785 1.83862 1.20253 0.81870 0.88558 1.04412 1.20079 0.99650 0.96826 0.88189 1.21870 0.94142 0.94363 0.99440 1.21476 0.98007 0.94093 0.94534 1.21991 1.00211 1.05282 0.84802 1.26665 1.06692 0.81991 0.47779 2.00000 1.19217 1.94277 1.99652 1.99921 1.29638 1.96826 1.91256 1.99922 1.19157 1.99485 1.97138 1.99920 1.42637 1.84574 1.90027 1.99922 1.48850 1.70637 1.97237 1.21863 0.97822 0.89511 1.02185 1.67114 1.06736 1.31543 1.21424 1.22807 1.00056 0.85628 0.89966 0.84650 0.86010 0.76160 0.89677 0.88959 0.81260 0.80217 0.79883 0.79703 0.81965 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 457. 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 -24.09 17.26 -20.59 -0.36 -24.44 16 2 C 0.53 17.12 8.00 34.35 0.27 17.39 16 3 O -0.69 -24.11 17.30 -20.58 -0.36 -24.46 16 4 C -0.23 -5.87 5.89 -104.85 -0.62 -6.48 16 5 C -0.01 -0.12 9.65 -39.25 -0.38 -0.50 16 6 C -0.25 -4.00 9.25 -39.66 -0.37 -4.36 16 7 C 0.38 5.96 7.63 -155.33 -1.19 4.77 16 8 N -0.73 -7.20 5.69 -61.64 -0.35 -7.55 16 9 C 0.17 0.93 5.00 -5.19 -0.03 0.90 16 10 C -0.05 -0.15 5.25 -104.62 -0.55 -0.70 16 11 C -0.08 -0.06 9.70 -39.58 -0.38 -0.44 16 12 C -0.06 0.00 10.05 -39.58 -0.40 -0.40 16 13 C -0.11 -0.35 8.62 -39.58 -0.34 -0.69 16 14 C 0.37 2.65 4.82 -39.58 -0.19 2.46 16 15 F -0.13 -2.37 16.67 2.25 0.04 -2.33 16 16 F -0.18 -2.42 15.32 2.25 0.03 -2.39 16 17 F -0.16 -2.37 15.30 2.25 0.03 -2.34 16 18 F -0.17 -2.41 15.31 2.25 0.03 -2.37 16 19 F -0.17 -2.43 15.32 2.25 0.03 -2.39 16 20 C -0.10 -0.52 8.28 -39.58 -0.33 -0.85 16 21 N -0.55 -10.52 10.38 -12.11 -0.13 -10.65 16 22 C 0.17 3.87 10.77 -17.08 -0.18 3.68 16 23 H 0.14 2.83 7.72 -52.49 -0.41 2.42 16 24 H 0.12 1.41 6.65 -52.49 -0.35 1.06 16 25 H 0.40 3.65 8.58 -40.82 -0.35 3.30 16 26 H 0.09 0.45 7.85 -51.93 -0.41 0.04 16 27 H 0.09 0.36 7.85 -51.93 -0.41 -0.05 16 28 H 0.17 -0.21 8.06 -52.49 -0.42 -0.63 16 29 H 0.18 -0.60 8.06 -52.49 -0.42 -1.02 16 30 H 0.18 0.49 7.40 -52.49 -0.39 0.10 16 31 H 0.19 1.15 7.40 -52.49 -0.39 0.76 16 32 H 0.16 3.68 7.65 -52.48 -0.40 3.28 16 LS Contribution 308.68 15.07 4.65 4.65 Total: -1.00 -45.25 308.68 -4.98 -50.23 By element: Atomic # 1 Polarization: 13.20 SS G_CDS: -3.94 Total: 9.26 kcal Atomic # 6 Polarization: 19.46 SS G_CDS: -4.67 Total: 14.78 kcal Atomic # 7 Polarization: -17.72 SS G_CDS: -0.48 Total: -18.20 kcal Atomic # 8 Polarization: -48.19 SS G_CDS: -0.71 Total: -48.91 kcal Atomic # 9 Polarization: -12.00 SS G_CDS: 0.18 Total: -11.82 kcal Total LS contribution 4.65 Total: 4.65 kcal Total: -45.25 -4.98 -50.23 kcal The number of atoms in the molecule is 32 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. REAL300011087085.mol2 33 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 364.966 kcal (2) G-P(sol) polarization free energy of solvation -45.253 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 319.713 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.979 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.232 kcal (6) G-S(sol) free energy of system = (1) + (5) 314.734 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.64 seconds