Wall clock time and date at job start Wed Jan 15 2020 15:20:27 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 1.52998 * 119.53910 * 250.70129 * 11 10 2 13 12 C 1.53001 * 60.55731 * 248.23410 * 12 11 10 14 13 H 1.09005 * 119.53967 * 111.76979 * 13 12 11 15 14 C 1.54390 * 118.12292 * 266.85897 * 13 12 11 16 15 N 1.48146 * 104.61359 * 87.19337 * 15 13 12 17 16 C 1.34784 * 127.83542 * 140.42018 * 16 15 13 18 17 O 1.21595 * 119.99370 * 179.97438 * 17 16 15 19 18 C 1.47506 * 119.99963 * 359.96410 * 17 16 15 20 19 N 1.31170 * 122.58363 * 0.30110 * 19 17 16 21 20 S 1.56186 * 108.93952 * 179.97438 * 20 19 17 22 21 N 1.69346 * 97.39950 * 359.97438 * 21 20 19 23 22 C 1.30924 * 106.29763 * 359.75396 * 22 21 20 24 23 O 1.35782 * 123.73899 * 179.97438 * 23 22 21 25 24 C 1.50463 * 105.25089 * 323.43972 * 16 15 13 26 25 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 27 26 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 28 27 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 29 28 H 1.09001 * 117.44653 * 355.88390 * 12 11 10 30 29 H 1.09007 * 117.44515 * 140.58871 * 12 11 10 31 30 H 1.08998 * 110.40453 * 205.97350 * 15 13 12 32 31 H 1.08995 * 110.40536 * 328.40744 * 15 13 12 33 32 H 1.08997 * 110.41031 * 280.79889 * 25 16 15 34 33 H 1.08999 * 110.40510 * 158.37571 * 25 16 15 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 1.1577 -3.3032 1.2716 12 6 1.8830 -3.7957 0.0178 13 1 2.9709 -3.8648 0.0185 14 6 1.1089 -4.7047 -0.9611 15 7 0.4130 -3.7660 -1.8718 16 6 0.2352 -3.8842 -3.2026 17 8 -0.3639 -3.0212 -3.8149 18 6 0.7675 -5.0603 -3.9162 19 7 1.4160 -6.0232 -3.3057 20 16 1.8319 -7.1005 -4.3573 21 7 1.1650 -6.3454 -5.7185 22 6 0.6139 -5.2374 -5.2909 23 8 -0.0274 -4.3538 -6.0981 24 6 0.0061 -2.6039 -1.0070 25 1 2.5930 1.3630 0.8901 26 1 2.5930 1.3630 -0.8899 27 1 2.8568 -1.1670 0.0053 28 1 1.7712 -2.9705 2.1089 29 1 0.2262 -3.8011 1.5413 30 1 1.7994 -5.3356 -1.5207 31 1 0.3863 -5.3163 -0.4210 32 1 -0.8902 -2.8494 -0.4374 33 1 -0.1616 -1.7165 -1.6173 RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300033100718.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 15:20:27 Heat of formation + Delta-G solvation = 337.460850 kcal Electronic energy + Delta-G solvation = -33013.839944 eV Core-core repulsion = 27214.216721 eV Total energy + Delta-G solvation = -5799.623223 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 361.053 amu Computer time = 6.01 seconds Orbital eigenvalues (eV) -43.29585 -43.18621 -42.92705 -42.73763 -42.13029 -41.15499 -39.73855 -38.68719 -37.13591 -34.94243 -33.30981 -32.34411 -30.40619 -30.01159 -28.15481 -26.79365 -24.53223 -22.64390 -21.14427 -20.73643 -19.89746 -18.71809 -18.15537 -17.82222 -17.09784 -16.82034 -15.84712 -15.55680 -15.33842 -14.96820 -14.54847 -14.16562 -14.08806 -13.84272 -13.72331 -13.54692 -13.50647 -13.17123 -13.03668 -12.96829 -12.91381 -12.68888 -12.64195 -12.43081 -12.29520 -12.17085 -12.04251 -12.01333 -11.93688 -11.47740 -11.40534 -11.23485 -11.00091 -10.74539 -10.47535 -10.42508 -10.31035 -9.89663 -9.64117 -9.31161 -9.02317 -8.53179 -8.45194 -7.49110 -6.42063 -4.03470 -3.58808 -2.39714 1.37542 1.45465 1.61231 2.55017 2.90065 3.11982 3.24075 3.29771 3.39791 3.43482 3.46200 4.00871 4.11792 4.45803 4.58353 4.76129 4.88235 5.23776 5.28828 5.46749 5.57188 5.68108 5.84525 5.86879 5.95609 6.03480 6.31491 6.45706 6.69210 7.04530 7.80004 8.42587 8.79790 9.38394 Molecular weight = 361.05amu Principal moments of inertia in cm(-1) A = 0.017035 B = 0.002848 C = 0.002598 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1643.317734 B = 9828.967410 C =10776.041382 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.429 6.429 2 C 0.465 3.535 3 C 0.366 3.634 4 F -0.031 7.031 5 F -0.139 7.139 6 F -0.296 7.296 7 F -0.153 7.153 8 F -0.155 7.155 9 N -0.672 5.672 10 C 0.071 3.929 11 C -0.130 4.130 12 C -0.156 4.156 13 H 0.128 0.872 14 C 0.122 3.878 15 N -0.624 5.624 16 C 0.625 3.375 17 O -0.495 6.495 18 C -0.046 4.046 19 N -0.496 5.496 20 S 0.388 5.612 21 N -0.595 5.595 22 C 0.384 3.616 23 O -0.656 6.656 24 C 0.147 3.853 25 H 0.184 0.816 26 H 0.183 0.817 27 H 0.409 0.591 28 H 0.110 0.890 29 H 0.110 0.890 30 H 0.126 0.874 31 H 0.073 0.927 32 H 0.082 0.918 33 H 0.101 0.899 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.638 4.016 20.388 23.816 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 -0.299 6.299 2 C 0.247 3.753 3 C 0.318 3.682 4 F -0.031 7.031 5 F -0.136 7.136 6 F -0.293 7.293 7 F -0.152 7.152 8 F -0.154 7.154 9 N -0.326 5.326 10 C -0.016 4.016 11 C -0.169 4.169 12 C -0.176 4.176 13 H 0.146 0.854 14 C -0.002 4.002 15 N -0.362 5.362 16 C 0.409 3.591 17 O -0.365 6.365 18 C -0.238 4.238 19 N -0.343 5.343 20 S 0.428 5.572 21 N -0.471 5.471 22 C 0.167 3.833 23 O -0.563 6.563 24 C 0.024 3.976 25 H 0.201 0.799 26 H 0.200 0.800 27 H 0.246 0.754 28 H 0.128 0.872 29 H 0.128 0.872 30 H 0.143 0.857 31 H 0.091 0.909 32 H 0.100 0.900 33 H 0.119 0.881 Dipole moment (debyes) X Y Z Total from point charges 11.026 3.136 19.616 22.720 hybrid contribution -0.474 2.046 0.195 2.109 sum 10.552 5.182 19.811 23.037 Atomic orbital electron populations 1.91055 1.11984 1.83291 1.43580 1.20323 0.90195 0.84466 0.80355 1.30900 0.67174 0.59511 1.10599 1.99968 1.92896 1.28476 1.81769 1.99930 1.56417 1.58387 1.98838 1.99926 1.99401 1.96010 1.33923 1.99908 1.95717 1.28150 1.91379 1.99956 1.71625 1.77858 1.65967 1.44797 1.09947 1.02441 1.75386 1.22088 0.98385 0.79955 1.01205 1.23628 1.03084 0.98998 0.91193 1.24389 1.00329 0.93738 0.99136 0.85394 1.22259 0.96471 0.91416 0.90087 1.49595 1.59505 1.20700 1.06448 1.16743 0.79126 0.84657 0.78531 1.90857 1.39947 1.40663 1.65078 1.22799 1.08429 0.97027 0.95574 1.72147 1.16127 1.08448 1.37553 1.81534 1.53331 1.29643 0.92685 1.77576 1.34044 1.17240 1.18204 1.20832 0.86473 0.87941 0.88095 1.93960 1.54557 1.47020 1.60754 1.22009 0.93576 0.91716 0.90287 0.79907 0.79978 0.75448 0.87156 0.87220 0.85681 0.90864 0.89973 0.88074 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 114. 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 -0.43 -5.63 10.88 5.55 0.06 -5.57 16 2 C 0.46 3.45 6.91 -10.98 -0.08 3.37 16 3 C 0.37 1.47 5.47 36.01 0.20 1.67 16 4 F -0.03 -0.53 16.66 2.25 0.04 -0.50 16 5 F -0.14 -2.22 13.72 2.25 0.03 -2.19 16 6 F -0.30 -4.01 15.87 2.25 0.04 -3.98 16 7 F -0.15 -2.31 13.70 2.25 0.03 -2.28 16 8 F -0.15 -2.00 15.88 2.25 0.04 -1.97 16 9 N -0.67 -3.52 5.67 -46.31 -0.26 -3.79 16 10 C 0.07 0.62 3.12 -130.42 -0.41 0.21 16 11 C -0.13 -0.80 10.04 -26.73 -0.27 -1.06 16 12 C -0.16 -1.22 7.05 -89.22 -0.63 -1.85 16 13 H 0.13 0.72 8.14 -51.93 -0.42 0.30 16 14 C 0.12 1.53 6.48 -2.41 -0.02 1.51 16 15 N -0.62 -10.75 3.40 -168.58 -0.57 -11.32 16 16 C 0.62 14.90 7.89 -12.48 -0.10 14.80 16 17 O -0.49 -13.97 15.93 -13.01 -0.21 -14.18 16 18 C -0.05 -1.17 6.64 -83.92 -0.56 -1.73 16 19 N -0.50 -10.42 8.03 24.02 0.19 -10.23 16 20 S 0.39 8.05 24.20 -107.50 -2.60 5.45 16 21 N -0.59 -16.59 12.18 28.50 0.35 -16.25 16 22 C 0.38 11.72 8.19 -17.49 -0.14 11.58 16 23 O -0.66 -23.64 17.64 -37.35 -0.66 -24.30 16 24 C 0.15 2.08 5.93 -1.09 -0.01 2.07 16 25 H 0.18 -0.28 7.65 -51.92 -0.40 -0.67 16 26 H 0.18 -0.13 7.65 -51.93 -0.40 -0.53 16 27 H 0.41 0.24 8.83 -40.82 -0.36 -0.12 16 28 H 0.11 0.42 8.14 -51.93 -0.42 -0.01 16 29 H 0.11 0.70 8.14 -51.93 -0.42 0.27 16 30 H 0.13 1.78 5.32 -51.93 -0.28 1.51 16 31 H 0.07 0.84 8.14 -51.93 -0.42 0.42 16 32 H 0.08 1.10 8.10 -51.93 -0.42 0.68 16 33 H 0.10 1.72 6.81 -51.93 -0.35 1.36 16 LS Contribution 318.40 15.07 4.80 4.80 Total: -1.00 -47.87 318.40 -4.63 -52.50 By element: Atomic # 1 Polarization: 7.12 SS G_CDS: -3.90 Total: 3.22 kcal Atomic # 6 Polarization: 32.58 SS G_CDS: -2.00 Total: 30.57 kcal Atomic # 7 Polarization: -41.29 SS G_CDS: -0.30 Total: -41.58 kcal Atomic # 8 Polarization: -43.25 SS G_CDS: -0.81 Total: -44.06 kcal Atomic # 9 Polarization: -11.08 SS G_CDS: 0.17 Total: -10.91 kcal Atomic # 16 Polarization: 8.05 SS G_CDS: -2.60 Total: 5.45 kcal Total LS contribution 4.80 Total: 4.80 kcal Total: -47.87 -4.63 -52.50 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. REAL300033100718.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 389.961 kcal (2) G-P(sol) polarization free energy of solvation -47.865 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 342.096 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.635 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.500 kcal (6) G-S(sol) free energy of system = (1) + (5) 337.461 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.01 seconds