Wall clock time and date at job start Wed Jan 15 2020 11:38:35 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 1.47428 * 125.64629 * 0.29032 * 10 2 1 12 11 C 1.54905 * 104.83328 * 155.83128 * 11 10 2 13 12 H 1.08999 * 111.00355 * 155.08476 * 12 11 10 14 13 N 1.46507 * 111.00087 * 278.89596 * 12 11 10 15 14 C 1.34777 * 119.99967 * 273.54099 * 14 12 11 16 15 O 1.21600 * 119.99746 * 0.02562 * 15 14 12 17 16 C 1.47508 * 119.99865 * 180.02562 * 15 14 12 18 17 N 1.31175 * 122.57972 * 0.29558 * 17 15 14 19 18 S 1.56197 * 108.93519 * 179.97438 * 18 17 15 20 19 N 1.69343 * 97.39814 * 359.97438 * 19 18 17 21 20 C 1.30929 * 106.30052 * 359.74873 * 20 19 18 22 21 O 1.35786 * 123.73614 * 179.97438 * 21 20 19 23 22 C 1.55156 * 101.57878 * 37.00716 * 12 11 10 24 23 H 1.08993 * 110.71938 * 82.86564 * 23 12 11 25 24 O 1.42905 * 110.71833 * 205.95371 * 23 12 11 26 25 C 1.47016 * 125.64970 * 179.97438 * 10 2 1 27 26 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 28 27 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 29 28 H 1.09000 * 110.36290 * 274.67380 * 11 10 2 30 29 H 1.09004 * 110.36513 * 36.99120 * 11 10 2 31 30 H 0.96999 * 119.99767 * 93.55312 * 14 12 11 32 31 H 0.96701 * 113.99978 * 179.97438 * 25 23 12 33 32 H 1.09000 * 110.15815 * 300.54836 * 26 10 2 34 33 H 1.08998 * 109.60035 * 61.71279 * 26 10 2 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 1.2790 -2.5103 0.0061 11 6 2.3628 -3.4363 -0.6000 12 1 2.2297 -4.4649 -0.2650 13 7 2.3610 -3.3590 -2.0631 14 6 1.5354 -4.1484 -2.7785 15 8 0.7918 -4.9243 -2.2096 16 6 1.5340 -4.0710 -4.2515 17 7 2.3184 -3.2570 -4.9169 18 16 2.0557 -3.4369 -6.4460 19 7 0.8608 -4.6306 -6.3231 20 6 0.7035 -4.8627 -5.0441 21 8 -0.1779 -5.7667 -4.5446 22 6 3.6609 -2.8231 -0.0115 23 1 3.8404 -3.1953 0.9970 24 8 4.7793 -3.1000 -0.8570 25 6 3.3498 -1.3118 0.0058 26 1 2.5930 1.3630 0.8901 27 1 2.5930 1.3630 -0.8899 28 1 1.0423 -2.8191 1.0243 29 1 0.3817 -2.5208 -0.6127 30 1 2.9540 -2.7399 -2.5168 31 1 5.6157 -2.7379 -0.5340 32 1 3.7745 -0.8356 -0.8780 33 1 3.7619 -0.8589 0.9076 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). 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. 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 REAL300031403587.mol2 34 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 11:38:35 Heat of formation + Delta-G solvation = 247.184992 kcal Electronic energy + Delta-G solvation = -34102.079962 eV Core-core repulsion = 28108.086032 eV Total energy + Delta-G solvation = -5993.993930 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 365.053 amu Computer time = 5.51 seconds Orbital eigenvalues (eV) -43.30310 -43.17542 -42.87555 -42.75410 -42.25193 -41.19813 -39.58927 -38.69482 -37.28943 -36.22807 -34.11468 -32.56438 -31.48835 -29.95419 -29.62372 -28.66977 -25.48901 -24.11073 -21.81691 -20.60915 -20.15579 -19.02833 -18.35617 -18.09178 -17.53403 -17.22722 -16.79527 -16.60343 -15.78404 -15.14775 -14.83935 -14.68886 -14.15139 -14.07804 -13.92522 -13.89121 -13.72520 -13.61312 -13.55029 -13.17195 -13.06365 -13.01676 -12.83384 -12.75354 -12.68060 -12.58156 -12.30144 -12.29413 -12.08145 -12.04020 -11.63406 -11.45461 -11.34068 -11.07040 -10.84775 -10.54721 -10.42542 -10.36251 -9.93154 -9.63091 -9.40774 -9.00674 -8.84167 -8.44896 -7.44268 -6.37216 -4.07153 -3.59710 -2.40745 1.39762 1.52523 1.58260 2.67492 2.84376 3.17894 3.25395 3.36137 3.42693 3.45515 3.47088 3.68837 4.01766 4.23815 4.45030 4.62561 4.73633 4.92387 5.05216 5.11335 5.38981 5.47517 5.83916 6.10536 6.32300 6.62606 6.71721 6.93934 7.02120 7.84475 8.49685 8.81395 9.43294 Molecular weight = 365.05amu Principal moments of inertia in cm(-1) A = 0.011488 B = 0.003255 C = 0.002946 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2436.753842 B = 8600.346833 C = 9502.491740 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.435 6.435 2 C 0.479 3.521 3 C 0.371 3.629 4 F -0.036 7.036 5 F -0.137 7.137 6 F -0.164 7.164 7 F -0.166 7.166 8 F -0.277 7.277 9 N -0.600 5.600 10 C 0.096 3.904 11 C 0.147 3.853 12 H 0.124 0.876 13 N -0.712 5.712 14 C 0.609 3.391 15 O -0.501 6.501 16 C -0.055 4.055 17 N -0.497 5.497 18 S 0.396 5.604 19 N -0.598 5.598 20 C 0.384 3.616 21 O -0.658 6.658 22 C 0.094 3.906 23 H 0.098 0.902 24 O -0.538 6.538 25 C 0.040 3.960 26 H 0.181 0.819 27 H 0.182 0.818 28 H 0.096 0.904 29 H 0.103 0.897 30 H 0.409 0.591 31 H 0.384 0.616 32 H 0.093 0.907 33 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.573 11.782 16.031 25.893 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 -0.306 6.306 2 C 0.263 3.737 3 C 0.323 3.677 4 F -0.036 7.036 5 F -0.135 7.135 6 F -0.163 7.163 7 F -0.163 7.163 8 F -0.273 7.273 9 N -0.338 5.338 10 C -0.026 4.026 11 C 0.040 3.960 12 H 0.141 0.859 13 N -0.368 5.368 14 C 0.392 3.608 15 O -0.372 6.372 16 C -0.247 4.247 17 N -0.344 5.344 18 S 0.435 5.565 19 N -0.473 5.473 20 C 0.167 3.833 21 O -0.565 6.565 22 C 0.033 3.967 23 H 0.116 0.884 24 O -0.342 6.342 25 C -0.083 4.083 26 H 0.198 0.802 27 H 0.200 0.800 28 H 0.114 0.886 29 H 0.121 0.879 30 H 0.245 0.755 31 H 0.232 0.768 32 H 0.111 0.889 33 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges 15.205 11.366 14.691 24.004 hybrid contribution -0.094 0.785 1.495 1.691 sum 15.112 12.151 16.186 25.258 Atomic orbital electron populations 1.91070 1.11820 1.82830 1.44895 1.19830 0.89452 0.83617 0.80847 1.30977 0.66805 0.59654 1.10250 1.99968 1.94033 1.26561 1.83008 1.99910 1.95978 1.26779 1.90820 1.99956 1.73435 1.79376 1.63519 1.99928 1.58232 1.59335 1.98773 1.99928 1.99731 1.96291 1.31391 1.48225 1.07588 1.04721 1.73293 1.23193 0.98763 0.77611 1.03008 1.22039 0.90893 1.00438 0.82675 0.85864 1.45531 1.43423 1.43659 1.04171 1.17071 0.79486 0.79587 0.84680 1.90823 1.39189 1.36965 1.70268 1.22788 1.03013 1.02783 0.96093 1.72069 1.25553 1.24661 1.12147 1.81492 1.34298 1.36121 1.04544 1.77556 1.24806 1.24255 1.20716 1.20853 0.88608 0.88778 0.85099 1.93945 1.43134 1.41118 1.78332 1.23049 0.87611 0.90765 0.95260 0.88442 1.86732 1.17987 1.79313 1.50186 1.23343 0.80333 1.01131 1.03529 0.80225 0.80031 0.88608 0.87872 0.75517 0.76837 0.88922 0.89382 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 118. 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 -0.44 -6.35 12.72 5.55 0.07 -6.28 16 2 C 0.48 4.11 7.17 -10.98 -0.08 4.03 16 3 C 0.37 1.82 4.66 36.01 0.17 1.98 16 4 F -0.04 -0.62 16.66 2.25 0.04 -0.58 16 5 F -0.14 -2.32 13.72 2.25 0.03 -2.29 16 6 F -0.16 -1.98 15.87 2.25 0.04 -1.94 16 7 F -0.17 -2.51 13.70 2.25 0.03 -2.48 16 8 F -0.28 -3.98 15.88 2.25 0.04 -3.95 16 9 N -0.60 -3.89 3.33 -170.53 -0.57 -4.45 16 10 C 0.10 0.91 6.60 -2.53 -0.02 0.89 16 11 C 0.15 1.49 3.20 -65.78 -0.21 1.28 16 12 H 0.12 1.38 7.73 -51.93 -0.40 0.98 16 13 N -0.71 -10.81 4.89 -52.77 -0.26 -11.07 16 14 C 0.61 13.71 7.81 -12.48 -0.10 13.61 16 15 O -0.50 -13.00 15.47 -13.01 -0.20 -13.21 16 16 C -0.05 -1.40 6.69 -83.92 -0.56 -1.97 16 17 N -0.50 -11.02 10.83 24.03 0.26 -10.76 16 18 S 0.40 8.69 24.20 -107.50 -2.60 6.09 16 19 N -0.60 -17.13 12.18 28.50 0.35 -16.78 16 20 C 0.38 11.89 8.19 -17.49 -0.14 11.74 16 21 O -0.66 -23.71 17.64 -37.36 -0.66 -24.37 16 22 C 0.09 0.40 4.12 -24.90 -0.10 0.30 16 23 H 0.10 0.15 8.14 -51.93 -0.42 -0.27 16 24 O -0.54 -2.88 12.57 -35.23 -0.44 -3.33 16 25 C 0.04 0.08 6.25 -3.07 -0.02 0.06 16 26 H 0.18 -0.22 7.65 -51.92 -0.40 -0.61 16 27 H 0.18 0.15 7.65 -51.93 -0.40 -0.25 16 28 H 0.10 0.68 8.14 -51.93 -0.42 0.26 16 29 H 0.10 1.45 8.04 -51.93 -0.42 1.03 16 30 H 0.41 5.73 7.69 -40.82 -0.31 5.42 16 31 H 0.38 0.01 9.12 45.56 0.42 0.43 16 32 H 0.09 0.08 8.06 -51.93 -0.42 -0.34 16 33 H 0.09 -0.20 8.14 -51.93 -0.42 -0.62 16 LS Contribution 324.68 15.07 4.89 4.89 Total: -1.00 -49.29 324.68 -3.25 -52.54 By element: Atomic # 1 Polarization: 9.22 SS G_CDS: -3.20 Total: 6.02 kcal Atomic # 6 Polarization: 33.00 SS G_CDS: -1.06 Total: 31.94 kcal Atomic # 7 Polarization: -42.84 SS G_CDS: -0.22 Total: -43.06 kcal Atomic # 8 Polarization: -45.95 SS G_CDS: -1.23 Total: -47.18 kcal Atomic # 9 Polarization: -11.41 SS G_CDS: 0.17 Total: -11.24 kcal Atomic # 16 Polarization: 8.69 SS G_CDS: -2.60 Total: 6.09 kcal Total LS contribution 4.89 Total: 4.89 kcal Total: -49.29 -3.25 -52.54 kcal The number of atoms in the molecule is 33 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. REAL300031403587.mol2 34 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 299.724 kcal (2) G-P(sol) polarization free energy of solvation -49.290 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 250.434 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.249 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.539 kcal (6) G-S(sol) free energy of system = (1) + (5) 247.185 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.51 seconds