Wall clock time and date at job start Thu Jan 16 2020 19:16:04 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 1.52998 * 1 3 3 C 1.52998 * 109.47453 * 2 1 4 4 N 1.46501 * 109.47023 * 295.00133 * 3 2 1 5 5 C 1.34778 * 119.99598 * 179.97438 * 4 3 2 6 6 O 1.21277 * 120.00450 * 0.02562 * 5 4 3 7 7 C 1.50702 * 119.99736 * 179.97438 * 5 4 3 8 Xx 1.80996 * 109.47215 * 180.02562 * 7 5 4 9 8 F 7.87928 * 98.81495 * 339.21892 * 2 1 3 10 9 F 1.61001 * 89.99925 * 314.99952 * 8 7 5 11 10 F 1.60993 * 90.00163 * 135.00343 * 8 7 5 12 11 F 1.60996 * 90.00158 * 45.00167 * 8 7 5 13 12 F 1.61009 * 89.99928 * 224.99971 * 8 7 5 14 13 C 1.53000 * 109.47238 * 120.00489 * 2 1 3 15 14 N 1.46490 * 109.47484 * 64.99738 * 14 2 1 16 15 C 1.46499 * 120.00092 * 90.00255 * 15 14 2 17 16 C 1.34779 * 120.00384 * 270.00228 * 15 14 2 18 17 O 1.21603 * 119.99627 * 5.19586 * 17 15 14 19 18 C 1.47505 * 120.00719 * 185.19675 * 17 15 14 20 19 N 1.31176 * 122.57353 * 6.28041 * 19 17 15 21 20 S 1.56200 * 108.93569 * 179.97438 * 20 19 17 22 21 N 1.69350 * 97.39873 * 359.97438 * 21 20 19 23 22 C 1.30931 * 106.29496 * 359.74880 * 22 21 20 24 23 O 1.35790 * 123.73621 * 179.97438 * 23 22 21 25 24 H 1.08994 * 109.46928 * 60.00086 * 1 2 3 26 25 H 1.08999 * 109.47089 * 180.02562 * 1 2 3 27 26 H 1.09001 * 109.46811 * 299.99712 * 1 2 3 28 27 H 1.09002 * 109.47333 * 240.00272 * 2 1 3 29 28 H 1.08999 * 109.46908 * 54.99787 * 3 2 1 30 29 H 1.09003 * 109.47371 * 174.99913 * 3 2 1 31 30 H 0.96996 * 120.00191 * 359.97438 * 4 3 2 32 31 H 1.08997 * 109.47242 * 300.00627 * 7 5 4 33 32 H 1.09003 * 109.47098 * 60.00158 * 7 5 4 34 33 H 1.09002 * 109.47323 * 185.00197 * 14 2 1 35 34 H 1.09002 * 109.47080 * 304.99636 * 14 2 1 36 35 H 1.09001 * 109.47140 * 95.32651 * 16 15 14 37 36 H 1.09006 * 109.47382 * 215.32648 * 16 15 14 38 37 H 1.08996 * 109.47245 * 335.32194 * 16 15 14 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 7 1.6525 2.0975 -1.2518 5 6 1.9957 3.3816 -1.4747 6 8 2.6257 3.9947 -0.6393 7 6 1.5975 4.0552 -2.7627 8 9 2.7374 7.2797 -2.7625 9 9 1.6810 5.9454 -1.2499 10 9 2.7205 5.5781 -4.2753 11 9 3.6270 5.2575 -2.2114 12 9 0.7746 6.2659 -3.3139 13 6 2.0400 -0.7214 1.2492 14 7 1.6525 -2.1328 1.1905 15 6 2.5428 -3.1113 0.5611 16 6 0.4769 -2.5314 1.7155 17 8 -0.3039 -1.7080 2.1528 18 6 0.1372 -3.9661 1.7597 19 7 0.9870 -4.9039 1.4146 20 16 0.3004 -6.2969 1.5828 21 7 -1.1985 -5.7358 2.1361 22 6 -1.1093 -4.4302 2.1782 23 8 -2.1220 -3.6175 2.5758 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.8934 -0.5138 -0.8900 28 1 1.6054 1.9815 0.8418 29 1 3.1264 1.4437 0.0896 30 1 1.1489 1.6070 -1.9201 31 1 2.0328 3.5163 -3.6042 32 1 0.5112 4.0535 -2.8529 33 1 3.1263 -0.6444 1.2951 34 1 1.6054 -0.2619 2.1370 35 1 3.1584 -3.5864 1.3249 36 1 1.9476 -3.8689 0.0512 37 1 3.1846 -2.6069 -0.1610 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300033168177.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:16:04 Heat of formation + Delta-G solvation = 286.359892 kcal Electronic energy + Delta-G solvation = -33223.288478 eV Core-core repulsion = 27366.826394 eV Total energy + Delta-G solvation = -5856.462084 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 365.084 amu Computer time = 8.14 seconds Orbital eigenvalues (eV) -43.65227 -43.54473 -42.85086 -42.65669 -42.30379 -40.72760 -39.88143 -37.99421 -36.72920 -35.19092 -33.52391 -32.35572 -30.55468 -29.92436 -27.37009 -26.67096 -26.26629 -24.19356 -21.66872 -21.02379 -19.78638 -18.49271 -18.31553 -17.79115 -17.04704 -16.87879 -16.20445 -15.68606 -15.44891 -15.19892 -14.74303 -14.41189 -14.25651 -14.04663 -13.92739 -13.85383 -13.61392 -13.31226 -13.21112 -13.06511 -13.04405 -12.88418 -12.74294 -12.67322 -12.49377 -12.40439 -12.36813 -12.14789 -12.10712 -12.05793 -11.49563 -11.37957 -11.26630 -11.16923 -11.03585 -10.98650 -10.82870 -10.40656 -10.21221 -10.07721 -9.96542 -9.24576 -9.00876 -8.48798 -8.35012 -7.48548 -6.41181 -4.07319 -3.84353 -2.42433 1.34420 1.48966 1.69076 2.64499 3.18159 3.25777 3.30576 3.36469 3.47267 3.48298 4.41427 4.51925 4.55010 4.69764 5.04694 5.12813 5.29660 5.39103 5.43311 5.44944 5.63544 5.72726 5.82762 5.93004 6.02343 6.09036 6.23168 6.29468 6.47782 6.64060 6.90218 6.97326 7.68437 8.44822 8.81862 9.39010 Molecular weight = 365.08amu Principal moments of inertia in cm(-1) A = 0.026346 B = 0.001853 C = 0.001815 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1062.507921 B =15107.675181 C =15420.744778 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.143 4.143 2 C -0.120 4.120 3 C 0.128 3.872 4 N -0.702 5.702 5 C 0.464 3.536 6 O -0.455 6.455 7 C 0.358 3.642 8 F -0.001 7.001 9 F -0.194 7.194 10 F -0.291 7.291 11 F -0.075 7.075 12 F -0.200 7.200 13 C 0.129 3.871 14 N -0.616 5.616 15 C 0.095 3.905 16 C 0.603 3.397 17 O -0.496 6.496 18 C -0.054 4.054 19 N -0.489 5.489 20 S 0.379 5.621 21 N -0.597 5.597 22 C 0.384 3.616 23 O -0.659 6.659 24 H 0.041 0.959 25 H 0.069 0.931 26 H 0.068 0.932 27 H 0.080 0.920 28 H 0.085 0.915 29 H 0.082 0.918 30 H 0.409 0.591 31 H 0.183 0.817 32 H 0.176 0.824 33 H 0.078 0.922 34 H 0.087 0.913 35 H 0.053 0.947 36 H 0.088 0.912 37 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.527 9.289 -13.438 19.993 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 -0.200 4.200 2 C -0.140 4.140 3 C 0.007 3.993 4 N -0.356 5.356 5 C 0.245 3.755 6 O -0.327 6.327 7 C 0.309 3.691 8 F -0.001 7.001 9 F -0.191 7.191 10 F -0.288 7.288 11 F -0.074 7.074 12 F -0.199 7.199 13 C 0.004 3.996 14 N -0.353 5.353 15 C -0.049 4.049 16 C 0.387 3.613 17 O -0.368 6.368 18 C -0.246 4.246 19 N -0.336 5.336 20 S 0.419 5.581 21 N -0.472 5.472 22 C 0.166 3.834 23 O -0.567 6.567 24 H 0.060 0.940 25 H 0.088 0.912 26 H 0.087 0.913 27 H 0.099 0.901 28 H 0.103 0.897 29 H 0.100 0.900 30 H 0.245 0.755 31 H 0.200 0.800 32 H 0.194 0.806 33 H 0.096 0.904 34 H 0.106 0.894 35 H 0.072 0.928 36 H 0.107 0.893 37 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges 11.701 8.653 -12.646 19.280 hybrid contribution -0.273 1.852 -0.295 1.895 sum 11.428 10.505 -12.941 20.209 Atomic orbital electron populations 1.21893 0.92941 1.03898 1.01318 1.21900 0.98289 0.93125 1.00700 1.21706 1.00892 0.92563 0.84178 1.45763 1.57769 1.09466 1.22649 1.20279 0.83120 0.83342 0.88720 1.91048 1.36156 1.61837 1.43657 1.30995 0.99882 0.37760 1.00457 1.99968 1.44062 1.61878 1.94156 1.99917 1.50810 1.87178 1.81177 1.99927 1.91923 1.97882 1.39047 1.99948 1.85368 1.99275 1.22855 1.99916 1.52118 1.71024 1.96807 1.21254 0.99339 0.81493 0.97472 1.47659 1.20112 1.07374 1.60116 1.21899 0.93816 0.91935 0.97238 1.17115 0.80406 0.86096 0.77636 1.90813 1.47815 1.52411 1.45752 1.22884 0.95105 0.94062 1.12573 1.72595 1.35208 1.06428 1.19334 1.81594 1.04878 1.14677 1.56979 1.77563 1.14183 1.13990 1.41502 1.20863 0.90118 0.87067 0.85321 1.93944 1.40580 1.57834 1.64293 0.93991 0.91171 0.91313 0.90131 0.89668 0.90021 0.75479 0.79953 0.80648 0.90388 0.89447 0.92806 0.89338 0.92781 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 131. 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 -0.14 -1.64 7.74 37.16 0.29 -1.35 16 2 C -0.12 -0.99 2.63 -90.62 -0.24 -1.23 16 3 C 0.13 0.81 5.06 -4.04 -0.02 0.79 16 4 N -0.70 -2.51 5.28 -60.29 -0.32 -2.83 16 5 C 0.46 2.56 7.15 -10.98 -0.08 2.49 16 6 O -0.45 -5.00 12.46 5.56 0.07 -4.94 16 7 C 0.36 1.01 5.47 36.01 0.20 1.21 16 8 F 0.00 -0.01 16.66 2.25 0.04 0.03 16 9 F -0.19 -2.72 13.71 2.25 0.03 -2.69 16 10 F -0.29 -3.55 15.87 2.25 0.04 -3.52 16 11 F -0.08 -0.96 13.71 2.25 0.03 -0.93 16 12 F -0.20 -2.43 15.88 2.25 0.04 -2.39 16 13 C 0.13 1.43 4.97 -4.05 -0.02 1.41 16 14 N -0.62 -9.47 2.76 -182.82 -0.50 -9.97 16 15 C 0.09 1.22 9.19 59.85 0.55 1.77 16 16 C 0.60 13.09 6.40 -12.48 -0.08 13.01 16 17 O -0.50 -12.26 13.14 -12.84 -0.17 -12.43 16 18 C -0.05 -1.34 6.45 -83.92 -0.54 -1.88 16 19 N -0.49 -10.21 7.65 24.03 0.18 -10.02 16 20 S 0.38 7.90 24.20 -107.50 -2.60 5.30 16 21 N -0.60 -16.48 12.18 28.50 0.35 -16.13 16 22 C 0.38 11.42 8.18 -17.49 -0.14 11.28 16 23 O -0.66 -22.98 17.66 -37.20 -0.66 -23.64 16 24 H 0.04 0.33 7.18 -51.93 -0.37 -0.05 16 25 H 0.07 1.13 5.95 -51.93 -0.31 0.82 16 26 H 0.07 0.93 7.92 -51.93 -0.41 0.52 16 27 H 0.08 0.55 8.14 -51.93 -0.42 0.13 16 28 H 0.09 0.67 8.14 -51.93 -0.42 0.24 16 29 H 0.08 0.48 8.14 -51.93 -0.42 0.06 16 30 H 0.41 0.11 7.66 -40.82 -0.31 -0.20 16 31 H 0.18 -0.40 7.65 -51.93 -0.40 -0.80 16 32 H 0.18 -0.28 7.65 -51.93 -0.40 -0.68 16 33 H 0.08 0.64 8.07 -51.93 -0.42 0.22 16 34 H 0.09 1.13 7.50 -51.93 -0.39 0.74 16 35 H 0.05 0.71 8.07 -51.93 -0.42 0.29 16 36 H 0.09 1.33 5.83 -51.93 -0.30 1.02 16 37 H 0.05 0.49 8.03 -51.93 -0.42 0.07 16 LS Contribution 340.35 15.07 5.13 5.13 Total: -1.00 -45.29 340.35 -3.85 -49.14 By element: Atomic # 1 Polarization: 7.80 SS G_CDS: -5.42 Total: 2.39 kcal Atomic # 6 Polarization: 27.58 SS G_CDS: -0.09 Total: 27.50 kcal Atomic # 7 Polarization: -38.66 SS G_CDS: -0.29 Total: -38.95 kcal Atomic # 8 Polarization: -40.25 SS G_CDS: -0.76 Total: -41.00 kcal Atomic # 9 Polarization: -9.66 SS G_CDS: 0.17 Total: -9.49 kcal Atomic # 16 Polarization: 7.90 SS G_CDS: -2.60 Total: 5.30 kcal Total LS contribution 5.13 Total: 5.13 kcal Total: -45.29 -3.85 -49.14 kcal The number of atoms in the molecule is 37 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. REAL300033168177.mol2 38 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 335.500 kcal (2) G-P(sol) polarization free energy of solvation -45.286 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 290.214 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.854 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.140 kcal (6) G-S(sol) free energy of system = (1) + (5) 286.360 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.14 seconds