Wall clock time and date at job start Wed Jan 15 2020 14:22:02 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 7 6 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 8 7 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 9 8 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46497 * 119.99525 * 0.02562 * 10 2 1 12 11 C 1.52999 * 109.46992 * 179.97438 * 11 10 2 13 12 O 1.42895 * 109.47159 * 64.99731 * 12 11 10 14 13 C 1.53001 * 109.47200 * 184.99961 * 12 11 10 15 14 N 1.46509 * 109.47219 * 179.97438 * 14 12 11 16 15 C 1.34773 * 120.00130 * 180.02562 * 15 14 12 17 16 O 1.21595 * 119.99734 * 0.02562 * 16 15 14 18 17 C 1.47510 * 120.00118 * 180.02562 * 16 15 14 19 18 N 1.31175 * 122.57702 * 0.29344 * 18 16 15 20 19 S 1.56192 * 108.93526 * 179.97438 * 19 18 16 21 20 N 1.69342 * 97.40173 * 359.97438 * 20 19 18 22 21 C 1.30933 * 106.29542 * 359.75284 * 21 20 19 23 22 O 1.35788 * 123.73852 * 180.02562 * 22 21 20 24 23 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 25 24 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 26 25 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 27 26 H 1.08995 * 109.47421 * 299.99467 * 11 10 2 28 27 H 1.09001 * 109.47621 * 60.00103 * 11 10 2 29 28 H 1.09007 * 109.47508 * 304.99882 * 12 11 10 30 29 H 0.96701 * 113.99770 * 60.00399 * 13 12 11 31 30 H 1.08994 * 109.47308 * 299.99966 * 14 12 11 32 31 H 1.09003 * 109.47254 * 60.00178 * 14 12 11 33 32 H 0.96998 * 119.99864 * 0.02562 * 15 14 12 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 -0.0747 1.9407 -1.1394 6 9 1.6549 3.4209 1.1379 7 9 -0.0757 1.9413 1.1376 8 9 1.6557 3.4205 -1.1390 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 6 2.1486 -3.5987 0.0164 12 8 2.8909 -3.5853 1.2374 13 6 1.3878 -4.9207 -0.1034 14 7 2.3399 -6.0343 -0.0991 15 6 1.8941 -7.3024 -0.1959 16 8 0.7017 -7.5224 -0.2872 17 6 2.8527 -8.4236 -0.1910 18 7 4.1482 -8.2448 -0.0893 19 16 4.8558 -9.6370 -0.1167 20 7 3.4621 -10.5870 -0.2676 21 6 2.4510 -9.7554 -0.2872 22 8 1.1552 -10.1462 -0.3979 23 1 2.5930 1.3630 0.8901 24 1 2.5930 1.3630 -0.8899 25 1 2.8568 -1.1670 0.0053 26 1 0.5274 -2.4895 0.9013 27 1 0.5280 -2.4978 -0.8787 28 1 2.8328 -3.4956 -0.8259 29 1 2.3449 -3.6733 2.0306 30 1 0.7037 -5.0239 0.7388 31 1 0.8216 -4.9310 -1.0348 32 1 3.2911 -5.8587 -0.0267 RHF calculation, no. of doubly occupied orbitals= 64 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 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 REAL300032505091.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 14:22:02 Heat of formation + Delta-G solvation = 224.790139 kcal Electronic energy + Delta-G solvation = -30536.377097 eV Core-core repulsion = 24669.638194 eV Total energy + Delta-G solvation = -5866.738903 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 353.053 amu Computer time = 24.89 seconds Orbital eigenvalues (eV) -43.74196 -43.65513 -42.95984 -42.71134 -42.41306 -40.86622 -39.61229 -38.48435 -37.30202 -35.45305 -34.12338 -32.53288 -31.73066 -30.08728 -29.55895 -26.51766 -24.62139 -22.55116 -21.64713 -20.54431 -19.01574 -18.59743 -17.75293 -17.60732 -17.31355 -16.68134 -16.48712 -16.01848 -15.19646 -14.96346 -14.76543 -14.56564 -14.49038 -14.18625 -14.03688 -13.93271 -13.67089 -13.45015 -13.41206 -13.31106 -13.15881 -13.04488 -12.76059 -12.73970 -12.48166 -12.24404 -12.20343 -12.16561 -11.64852 -11.50660 -11.42363 -11.14639 -10.98684 -10.75116 -10.44176 -10.39069 -10.23158 -10.12763 -9.41288 -9.02708 -8.80286 -8.47264 -7.46974 -6.39883 -4.15714 -3.93647 -2.51954 1.21392 1.51271 1.52387 2.65771 3.03763 3.17156 3.26944 3.29858 3.45274 3.52026 3.80008 4.12961 4.28224 4.43323 4.59606 4.92608 4.98341 5.15982 5.42342 5.54840 5.82231 6.08488 6.12524 6.65761 6.71641 6.83006 7.02624 7.87380 8.47570 8.84097 9.40597 Molecular weight = 353.05amu Principal moments of inertia in cm(-1) A = 0.030352 B = 0.001778 C = 0.001725 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 922.288220 B =15740.638071 C =16224.155812 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.454 6.454 2 C 0.465 3.535 3 C 0.356 3.644 4 F 0.005 6.995 5 F -0.073 7.073 6 F -0.197 7.197 7 F -0.202 7.202 8 F -0.286 7.286 9 N -0.701 5.701 10 C 0.092 3.908 11 C 0.086 3.914 12 O -0.553 6.553 13 C 0.094 3.906 14 N -0.726 5.726 15 C 0.606 3.394 16 O -0.503 6.503 17 C -0.054 4.054 18 N -0.497 5.497 19 S 0.393 5.607 20 N -0.598 5.598 21 C 0.384 3.616 22 O -0.658 6.658 23 H 0.177 0.823 24 H 0.184 0.816 25 H 0.413 0.587 26 H 0.090 0.910 27 H 0.096 0.904 28 H 0.118 0.882 29 H 0.384 0.616 30 H 0.074 0.926 31 H 0.080 0.920 32 H 0.408 0.592 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.870 24.450 1.377 25.723 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 -0.325 6.325 2 C 0.246 3.754 3 C 0.308 3.692 4 F 0.005 6.995 5 F -0.073 7.073 6 F -0.196 7.196 7 F -0.198 7.198 8 F -0.283 7.283 9 N -0.356 5.356 10 C -0.031 4.031 11 C 0.026 3.974 12 O -0.360 6.360 13 C -0.031 4.031 14 N -0.383 5.383 15 C 0.388 3.612 16 O -0.375 6.375 17 C -0.247 4.247 18 N -0.344 5.344 19 S 0.433 5.567 20 N -0.474 5.474 21 C 0.166 3.834 22 O -0.566 6.566 23 H 0.194 0.806 24 H 0.201 0.799 25 H 0.250 0.750 26 H 0.108 0.892 27 H 0.114 0.886 28 H 0.136 0.864 29 H 0.232 0.768 30 H 0.092 0.908 31 H 0.098 0.902 32 H 0.244 0.756 Dipole moment (debyes) X Y Z Total from point charges 7.866 23.576 0.962 24.872 hybrid contribution -1.410 1.269 0.326 1.925 sum 6.456 24.845 1.288 25.703 Atomic orbital electron populations 1.91071 1.12284 1.84976 1.44183 1.20294 0.90000 0.84782 0.80341 1.30914 0.69267 0.58681 1.10344 1.99969 1.25827 1.87050 1.86676 1.99949 1.80512 1.72596 1.54208 1.99916 1.45297 1.88170 1.86221 1.99916 1.95554 1.99498 1.24828 1.99927 1.60084 1.70296 1.98027 1.45525 1.11215 1.03616 1.75252 1.22323 0.95088 0.80335 1.05359 1.22418 0.93741 0.91940 0.89270 1.86603 1.37869 1.95965 1.15518 1.21746 0.92524 0.85043 1.03805 1.45653 1.10538 1.04596 1.77519 1.17045 0.87050 0.80845 0.76262 1.90823 1.15433 1.83749 1.47468 1.22836 0.88694 0.97711 1.15427 1.72088 1.11816 1.33019 1.17475 1.81488 1.23660 0.88467 1.63093 1.77556 0.99417 1.24702 1.45689 1.20862 0.92592 0.85372 0.84570 1.93946 1.08732 1.85029 1.68870 0.80589 0.79874 0.75043 0.89226 0.88593 0.86405 0.76750 0.90812 0.90221 0.75579 Number of geometries 1 Number of calculations of the screened coulomb radii 9 The total number of SCF iterations 603. 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 -0.45 -4.41 12.46 5.55 0.07 -4.34 16 2 C 0.46 1.83 7.15 -10.98 -0.08 1.75 16 3 C 0.36 0.50 5.47 36.01 0.20 0.70 16 4 F 0.00 0.06 16.66 2.25 0.04 0.10 16 5 F -0.07 -0.87 13.72 2.25 0.03 -0.84 16 6 F -0.20 -2.15 15.87 2.25 0.04 -2.11 16 7 F -0.20 -2.58 13.70 2.25 0.03 -2.55 16 8 F -0.29 -3.22 15.88 2.25 0.04 -3.19 16 9 N -0.70 -0.97 5.50 -60.30 -0.33 -1.31 16 10 C 0.09 0.34 5.31 -4.04 -0.02 0.32 16 11 C 0.09 0.43 3.09 -26.73 -0.08 0.35 16 12 O -0.55 -2.97 13.03 -35.23 -0.46 -3.43 16 13 C 0.09 0.96 5.34 -4.04 -0.02 0.94 16 14 N -0.73 -11.00 5.44 -61.35 -0.33 -11.34 16 15 C 0.61 13.65 7.81 -12.48 -0.10 13.56 16 16 O -0.50 -13.31 15.72 -13.01 -0.20 -13.52 16 17 C -0.05 -1.38 6.69 -83.92 -0.56 -1.94 16 18 N -0.50 -10.80 10.83 24.02 0.26 -10.54 16 19 S 0.39 8.41 24.20 -107.50 -2.60 5.81 16 20 N -0.60 -16.81 12.18 28.50 0.35 -16.46 16 21 C 0.38 11.70 8.19 -17.49 -0.14 11.56 16 22 O -0.66 -23.53 17.64 -37.37 -0.66 -24.19 16 23 H 0.18 -0.57 7.65 -51.92 -0.40 -0.97 16 24 H 0.18 -0.64 7.65 -51.93 -0.40 -1.03 16 25 H 0.41 -0.77 8.47 -40.82 -0.35 -1.11 16 26 H 0.09 0.39 8.14 -51.93 -0.42 -0.03 16 27 H 0.10 0.43 8.14 -51.93 -0.42 0.00 16 28 H 0.12 0.48 8.14 -51.92 -0.42 0.05 16 29 H 0.38 1.33 9.05 45.56 0.41 1.75 16 30 H 0.07 0.77 8.14 -51.93 -0.42 0.35 16 31 H 0.08 0.84 8.14 -51.93 -0.42 0.42 16 32 H 0.41 5.65 7.84 -40.82 -0.32 5.33 16 LS Contribution 323.24 15.07 4.87 4.87 Total: -1.00 -48.20 323.24 -2.84 -51.04 By element: Atomic # 1 Polarization: 7.91 SS G_CDS: -3.16 Total: 4.75 kcal Atomic # 6 Polarization: 28.04 SS G_CDS: -0.81 Total: 27.23 kcal Atomic # 7 Polarization: -39.58 SS G_CDS: -0.06 Total: -39.64 kcal Atomic # 8 Polarization: -44.22 SS G_CDS: -1.25 Total: -45.47 kcal Atomic # 9 Polarization: -8.76 SS G_CDS: 0.17 Total: -8.59 kcal Atomic # 16 Polarization: 8.41 SS G_CDS: -2.60 Total: 5.81 kcal Total LS contribution 4.87 Total: 4.87 kcal Total: -48.20 -2.84 -51.04 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. REAL300032505091.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 275.831 kcal (2) G-P(sol) polarization free energy of solvation -48.198 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 227.633 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.843 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.041 kcal (6) G-S(sol) free energy of system = (1) + (5) 224.790 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.89 seconds