Wall clock time and date at job start Wed Jan 15 2020 11:44:45 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 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 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 1.53787 * 113.61668 * 107.50061 * 11 10 2 13 12 C 1.53781 * 87.08251 * 139.97598 * 12 11 10 14 13 C 1.52997 * 113.61404 * 220.02018 * 13 12 11 15 14 N 1.46499 * 109.46898 * 185.00650 * 14 13 12 16 15 C 1.34779 * 119.99992 * 180.02562 * 15 14 13 17 16 O 1.21597 * 119.99904 * 359.97438 * 16 15 14 18 17 C 1.47514 * 120.00035 * 179.97438 * 16 15 14 19 18 N 1.31171 * 122.58101 * 0.29066 * 18 16 15 20 19 S 1.56188 * 108.94129 * 179.97438 * 19 18 16 21 20 N 1.69348 * 97.39865 * 359.97438 * 20 19 18 22 21 C 1.30932 * 106.29642 * 359.74948 * 21 20 19 23 22 O 1.35782 * 123.74170 * 179.97438 * 22 21 20 24 23 C 1.53778 * 87.08300 * 334.57183 * 13 12 11 25 24 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 26 25 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 27 26 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 28 27 H 1.09001 * 112.85727 * 336.19659 * 11 10 2 29 28 H 1.08994 * 113.61696 * 254.52995 * 12 11 10 30 29 H 1.09001 * 113.61190 * 25.42986 * 12 11 10 31 30 H 1.09000 * 113.60983 * 89.20288 * 13 12 11 32 31 H 1.09004 * 109.47418 * 304.99959 * 14 13 12 33 32 H 1.08998 * 109.47343 * 65.00042 * 14 13 12 34 33 H 0.97004 * 120.00396 * 359.97438 * 15 14 13 35 34 H 1.09002 * 113.61341 * 270.88560 * 24 13 12 36 35 H 1.08992 * 113.61647 * 139.98216 * 24 13 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 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 6 1.2138 -3.1875 -1.3291 12 6 1.3647 -4.4791 -0.5082 13 6 2.3681 -5.4694 -1.1028 14 7 2.3528 -6.7084 -0.3213 15 6 3.1623 -7.7305 -0.6628 16 8 3.9050 -7.6243 -1.6197 17 6 3.1474 -8.9779 0.1244 18 7 2.3632 -9.1491 1.1619 19 16 2.6063 -10.5749 1.7514 20 7 3.7909 -11.0686 0.6465 21 6 3.9609 -10.0685 -0.1813 22 8 4.8391 -10.0874 -1.2166 23 6 1.9520 -3.6051 0.6124 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 2.8568 -1.1670 0.0053 27 1 0.1466 -2.3411 0.4158 28 1 0.2859 -3.1381 -1.8989 29 1 2.0923 -2.9450 -1.9270 30 1 0.4141 -4.9446 -0.2480 31 1 2.0949 -5.6877 -2.1352 32 1 3.3673 -5.0348 -1.0755 33 1 1.7606 -6.7930 0.4423 34 1 3.0324 -3.4767 0.5453 35 1 1.6202 -3.8929 1.6099 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. 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 REAL300031524463.mol2 36 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 11:44:45 Heat of formation + Delta-G solvation = 293.060222 kcal Electronic energy + Delta-G solvation = -31619.587276 eV Core-core repulsion = 25790.727219 eV Total energy + Delta-G solvation = -5828.860057 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 13.23 seconds Orbital eigenvalues (eV) -43.74448 -43.65333 -42.95591 -42.70898 -42.42019 -41.14436 -39.66118 -38.98698 -37.39145 -35.12645 -33.81877 -32.43952 -30.67487 -29.94551 -28.00195 -26.29776 -25.14340 -23.03187 -21.69433 -20.57949 -20.17667 -18.88517 -18.38033 -17.62223 -17.33660 -16.97993 -16.36722 -16.04061 -15.33571 -15.10160 -14.90815 -14.55154 -14.48215 -14.05453 -14.02603 -13.93388 -13.65588 -13.41152 -13.27503 -13.16272 -13.05835 -12.99788 -12.89022 -12.75858 -12.60297 -12.49220 -12.41877 -12.20733 -12.16515 -11.67999 -11.42504 -11.37192 -11.13490 -11.03879 -10.99831 -10.88660 -10.41642 -10.37470 -10.16179 -10.01660 -9.36202 -8.99545 -8.69470 -8.44981 -7.45202 -6.38047 -4.15934 -3.93851 -2.51645 1.20951 1.53893 1.57624 2.68798 3.09037 3.16894 3.26320 3.34318 3.56446 3.58165 3.90068 3.98647 4.23508 4.33906 4.62501 4.81132 5.03825 5.13010 5.14989 5.25218 5.34980 5.46159 5.60559 5.74827 5.84371 5.99225 6.12049 6.22149 6.69964 6.83526 6.85534 7.93715 8.49766 8.90160 9.42268 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.028269 B = 0.001602 C = 0.001569 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 990.263024 B =17469.934982 C =17844.292369 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 0.466 3.534 3 C 0.355 3.645 4 F 0.003 6.997 5 F -0.199 7.199 6 F -0.073 7.073 7 F -0.286 7.286 8 F -0.203 7.203 9 N -0.697 5.697 10 C 0.123 3.877 11 C -0.141 4.141 12 C -0.118 4.118 13 C 0.136 3.864 14 N -0.731 5.731 15 C 0.605 3.395 16 O -0.505 6.505 17 C -0.054 4.054 18 N -0.498 5.498 19 S 0.390 5.610 20 N -0.598 5.598 21 C 0.384 3.616 22 O -0.659 6.659 23 C -0.139 4.139 24 H 0.176 0.824 25 H 0.183 0.817 26 H 0.410 0.590 27 H 0.126 0.874 28 H 0.082 0.918 29 H 0.094 0.906 30 H 0.105 0.895 31 H 0.068 0.932 32 H 0.066 0.934 33 H 0.404 0.596 34 H 0.095 0.905 35 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.737 23.376 4.153 24.425 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 -0.326 6.326 2 C 0.248 3.752 3 C 0.306 3.694 4 F 0.003 6.997 5 F -0.197 7.197 6 F -0.073 7.073 7 F -0.283 7.283 8 F -0.199 7.199 9 N -0.350 5.350 10 C 0.021 3.979 11 C -0.180 4.180 12 C -0.138 4.138 13 C 0.011 3.989 14 N -0.387 5.387 15 C 0.387 3.613 16 O -0.377 6.377 17 C -0.246 4.246 18 N -0.345 5.345 19 S 0.430 5.570 20 N -0.474 5.474 21 C 0.166 3.834 22 O -0.566 6.566 23 C -0.177 4.177 24 H 0.193 0.807 25 H 0.201 0.799 26 H 0.246 0.754 27 H 0.144 0.856 28 H 0.101 0.899 29 H 0.112 0.888 30 H 0.123 0.877 31 H 0.087 0.913 32 H 0.084 0.916 33 H 0.238 0.762 34 H 0.113 0.887 35 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges -6.470 22.447 4.509 23.792 hybrid contribution 0.272 1.490 -0.746 1.688 sum -6.198 23.937 3.762 25.011 Atomic orbital electron populations 1.91046 1.12325 1.84912 1.44280 1.20378 0.90105 0.84832 0.79904 1.31008 0.69624 0.58488 1.10251 1.99969 1.26348 1.86809 1.86532 1.99916 1.45708 1.88037 1.86080 1.99949 1.80422 1.72491 1.54390 1.99927 1.60000 1.70239 1.98099 1.99916 1.95577 1.99509 1.24920 1.45852 1.10780 1.03603 1.74800 1.22977 0.97880 0.78574 0.98462 1.23490 1.03924 0.94112 0.96441 1.22597 1.00198 0.94307 0.96666 1.21185 0.98248 0.83859 0.95571 1.45827 1.44220 1.14512 1.34117 1.17046 0.79756 0.81301 0.83242 1.90809 1.39149 1.80651 1.27068 1.22895 1.02948 1.00570 0.98198 1.72080 1.25257 1.23570 1.13621 1.81487 1.35416 1.02162 1.37958 1.77551 1.25061 1.28800 1.15965 1.20866 0.88621 0.84309 0.89613 1.93940 1.43220 1.88672 1.30803 1.23537 1.00722 0.93577 0.99873 0.80705 0.79941 0.75430 0.85612 0.89930 0.88751 0.87661 0.91344 0.91550 0.76160 0.88703 0.89705 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 277. 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 -4.27 12.06 5.55 0.07 -4.20 16 2 C 0.47 1.77 7.15 -10.98 -0.08 1.69 16 3 C 0.35 0.47 5.47 36.01 0.20 0.67 16 4 F 0.00 0.05 16.66 2.25 0.04 0.08 16 5 F -0.20 -2.16 15.87 2.25 0.04 -2.12 16 6 F -0.07 -0.86 13.72 2.25 0.03 -0.83 16 7 F -0.29 -3.21 15.88 2.25 0.04 -3.18 16 8 F -0.20 -2.56 13.70 2.25 0.03 -2.52 16 9 N -0.70 -0.92 5.35 -53.01 -0.28 -1.21 16 10 C 0.12 0.48 4.24 -67.11 -0.28 0.20 16 11 C -0.14 -0.67 7.44 -25.92 -0.19 -0.86 16 12 C -0.12 -0.78 3.75 -89.81 -0.34 -1.11 16 13 C 0.14 1.52 5.51 -4.04 -0.02 1.50 16 14 N -0.73 -11.45 5.55 -61.36 -0.34 -11.80 16 15 C 0.60 13.81 7.81 -12.48 -0.10 13.71 16 16 O -0.50 -13.48 15.72 -13.01 -0.20 -13.69 16 17 C -0.05 -1.37 6.69 -83.92 -0.56 -1.93 16 18 N -0.50 -10.91 10.83 24.03 0.26 -10.65 16 19 S 0.39 8.41 24.20 -107.50 -2.60 5.81 16 20 N -0.60 -16.89 12.18 28.50 0.35 -16.54 16 21 C 0.38 11.74 8.19 -17.48 -0.14 11.60 16 22 O -0.66 -23.58 17.64 -37.35 -0.66 -24.24 16 23 C -0.14 -0.62 7.38 -25.92 -0.19 -0.82 16 24 H 0.18 -0.59 7.65 -51.92 -0.40 -0.99 16 25 H 0.18 -0.63 7.65 -51.93 -0.40 -1.03 16 26 H 0.41 -1.01 8.73 -40.82 -0.36 -1.37 16 27 H 0.13 0.68 7.46 -51.93 -0.39 0.30 16 28 H 0.08 0.44 8.14 -51.93 -0.42 0.02 16 29 H 0.09 0.37 8.10 -51.93 -0.42 -0.05 16 30 H 0.11 0.69 8.14 -51.93 -0.42 0.27 16 31 H 0.07 0.84 8.14 -51.93 -0.42 0.42 16 32 H 0.07 0.74 7.84 -51.93 -0.41 0.34 16 33 H 0.40 5.61 7.96 -40.82 -0.32 5.28 16 34 H 0.09 0.36 7.87 -51.93 -0.41 -0.05 16 35 H 0.08 0.40 8.14 -51.93 -0.42 -0.02 16 LS Contribution 338.84 15.07 5.11 5.11 Total: -1.00 -47.56 338.84 -4.64 -52.20 By element: Atomic # 1 Polarization: 7.92 SS G_CDS: -4.79 Total: 3.13 kcal Atomic # 6 Polarization: 26.36 SS G_CDS: -1.71 Total: 24.65 kcal Atomic # 7 Polarization: -40.18 SS G_CDS: -0.02 Total: -40.19 kcal Atomic # 8 Polarization: -41.33 SS G_CDS: -0.80 Total: -42.13 kcal Atomic # 9 Polarization: -8.74 SS G_CDS: 0.17 Total: -8.57 kcal Atomic # 16 Polarization: 8.41 SS G_CDS: -2.60 Total: 5.81 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -47.56 -4.64 -52.20 kcal The number of atoms in the molecule is 35 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. REAL300031524463.mol2 36 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 345.259 kcal (2) G-P(sol) polarization free energy of solvation -47.557 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 297.702 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.642 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.199 kcal (6) G-S(sol) free energy of system = (1) + (5) 293.060 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.23 seconds