Wall clock time and date at job start Wed Jan 15 2020 11:43:38 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 1.52999 * 109.46992 * 179.97438 * 11 10 2 13 12 C 1.53784 * 113.61745 * 87.50263 * 12 11 10 14 13 C 1.53784 * 87.08098 * 139.98006 * 13 12 11 15 14 N 1.46498 * 113.61006 * 220.01611 * 14 13 12 16 15 C 1.34783 * 119.99863 * 205.00238 * 15 14 13 17 16 O 1.21594 * 119.99796 * 0.02562 * 16 15 14 18 17 C 1.47507 * 119.99979 * 180.02562 * 16 15 14 19 18 N 1.31172 * 122.58009 * 0.28948 * 18 16 15 20 19 S 1.56200 * 108.93731 * 179.97438 * 19 18 16 21 20 N 1.69341 * 97.39589 * 359.97438 * 20 19 18 22 21 C 1.30917 * 106.30113 * 359.75260 * 21 20 19 23 22 O 1.35792 * 123.73995 * 179.97438 * 22 21 20 24 23 C 1.53775 * 87.08092 * 334.57074 * 14 13 12 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 1.08995 * 109.47421 * 299.99467 * 11 10 2 29 28 H 1.09001 * 109.47621 * 60.00103 * 11 10 2 30 29 H 1.08997 * 112.85094 * 316.19487 * 12 11 10 31 30 H 1.08997 * 113.61277 * 254.53391 * 13 12 11 32 31 H 1.09002 * 113.60922 * 25.42818 * 13 12 11 33 32 H 1.08997 * 113.60906 * 89.20356 * 14 13 12 34 33 H 0.96999 * 120.00472 * 25.00631 * 15 14 13 35 34 H 1.08998 * 113.61371 * 270.87695 * 24 14 13 36 35 H 1.09003 * 113.61627 * 139.98519 * 24 14 13 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 2.1486 -3.5987 0.0164 12 6 2.5956 -4.0209 1.4260 13 6 2.5076 -5.4749 0.9330 14 7 1.9452 -6.3970 1.9227 15 6 2.2505 -7.7088 1.8715 16 8 2.9931 -8.1267 1.0041 17 6 1.6838 -8.6373 2.8678 18 7 0.8738 -8.2424 3.8209 19 16 0.4697 -9.4779 4.6870 20 7 1.3600 -10.6407 3.8368 21 6 1.9625 -10.0037 2.8646 22 8 2.7766 -10.6052 1.9593 23 6 1.4821 -4.9796 -0.1003 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 0.5274 -2.4895 0.9013 28 1 0.5280 -2.4978 -0.8787 29 1 2.9746 -3.4524 -0.6795 30 1 3.6085 -3.7050 1.6757 31 1 1.8718 -3.7790 2.2043 32 1 3.4332 -5.8424 0.4900 33 1 1.3531 -6.0635 2.6149 34 1 0.4538 -5.0001 0.2607 35 1 1.5959 -5.4378 -1.0828 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 REAL300031518240.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 11:43:38 Heat of formation + Delta-G solvation = 293.094249 kcal Electronic energy + Delta-G solvation = -31615.419132 eV Core-core repulsion = 25786.560550 eV Total energy + Delta-G solvation = -5828.858582 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 7.56 seconds Orbital eigenvalues (eV) -43.74103 -43.65314 -42.95689 -42.71988 -42.40515 -40.91306 -39.97261 -38.83007 -37.20088 -35.62786 -33.34141 -32.29674 -31.14041 -29.90786 -27.82849 -26.03021 -25.50479 -22.78713 -21.83906 -20.42013 -20.11609 -18.83822 -18.38636 -17.60950 -17.18702 -17.06503 -16.59893 -15.93092 -15.54032 -14.95597 -14.80157 -14.64782 -14.49803 -14.05834 -13.98347 -13.92606 -13.66914 -13.41400 -13.40562 -13.18323 -13.15826 -12.83018 -12.79920 -12.78405 -12.54533 -12.48553 -12.21593 -12.20219 -12.14974 -11.65103 -11.47784 -11.35632 -11.14390 -11.00064 -10.93320 -10.73596 -10.40943 -10.37387 -10.16513 -10.07517 -9.36389 -8.99184 -8.70245 -8.45447 -7.45095 -6.38156 -4.15771 -3.93656 -2.51343 1.23377 1.53092 1.57811 2.68910 3.09946 3.17405 3.26658 3.34595 3.51992 3.61616 4.02361 4.14096 4.29521 4.54851 4.62578 4.75909 4.97606 5.05369 5.18934 5.41150 5.41976 5.44653 5.70958 5.74042 5.79118 6.07680 6.16790 6.18092 6.69611 6.85698 6.86077 7.92912 8.49722 8.88772 9.42229 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.023899 B = 0.001653 C = 0.001594 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1171.319983 B =16938.274524 C =17557.318017 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 0.463 3.537 3 C 0.356 3.644 4 F 0.004 6.996 5 F -0.198 7.198 6 F -0.074 7.074 7 F -0.289 7.289 8 F -0.199 7.199 9 N -0.705 5.705 10 C 0.133 3.867 11 C -0.125 4.125 12 C -0.144 4.144 13 C 0.129 3.871 14 N -0.721 5.721 15 C 0.607 3.393 16 O -0.504 6.504 17 C -0.055 4.055 18 N -0.498 5.498 19 S 0.392 5.608 20 N -0.598 5.598 21 C 0.384 3.616 22 O -0.659 6.659 23 C -0.142 4.142 24 H 0.176 0.824 25 H 0.183 0.817 26 H 0.409 0.591 27 H 0.084 0.916 28 H 0.083 0.917 29 H 0.105 0.895 30 H 0.077 0.923 31 H 0.090 0.910 32 H 0.116 0.884 33 H 0.404 0.596 34 H 0.090 0.910 35 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.051 25.403 -4.896 25.952 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 0.244 3.756 3 C 0.307 3.693 4 F 0.004 6.996 5 F -0.197 7.197 6 F -0.073 7.073 7 F -0.286 7.286 8 F -0.196 7.196 9 N -0.359 5.359 10 C 0.012 3.988 11 C -0.144 4.144 12 C -0.182 4.182 13 C 0.023 3.977 14 N -0.375 5.375 15 C 0.389 3.611 16 O -0.376 6.376 17 C -0.247 4.247 18 N -0.345 5.345 19 S 0.432 5.568 20 N -0.474 5.474 21 C 0.166 3.834 22 O -0.566 6.566 23 C -0.181 4.181 24 H 0.193 0.807 25 H 0.200 0.800 26 H 0.245 0.755 27 H 0.102 0.898 28 H 0.101 0.899 29 H 0.123 0.877 30 H 0.096 0.904 31 H 0.109 0.891 32 H 0.134 0.866 33 H 0.239 0.761 34 H 0.109 0.891 35 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges 0.897 24.532 -4.345 24.929 hybrid contribution 0.617 1.155 -0.857 1.564 sum 1.514 25.686 -5.201 26.251 Atomic orbital electron populations 1.91063 1.12318 1.84904 1.44251 1.20320 0.90050 0.84790 0.80404 1.30954 0.69537 0.58601 1.10210 1.99969 1.26124 1.86908 1.86593 1.99916 1.45740 1.87967 1.86045 1.99949 1.80670 1.72588 1.54137 1.99927 1.60312 1.70249 1.98068 1.99916 1.95556 1.99511 1.24580 1.45781 1.11008 1.03983 1.75131 1.21741 0.94380 0.78634 1.04025 1.22687 0.98989 0.93783 0.98949 1.23529 1.02605 0.95953 0.96110 1.22287 0.97891 0.87715 0.89794 1.45817 1.51468 1.07131 1.33061 1.17091 0.80084 0.80778 0.83148 1.90800 1.35009 1.76507 1.35238 1.22893 1.05081 0.97266 0.99505 1.72083 1.15634 1.36426 1.10386 1.81495 1.48066 0.90354 1.36918 1.77542 1.27981 1.22554 1.19295 1.20863 0.87735 0.86622 0.88172 1.93941 1.45236 1.74693 1.42772 1.23500 1.00178 0.93158 1.01304 0.80709 0.79983 0.75526 0.89802 0.89868 0.87725 0.90438 0.89126 0.86572 0.76050 0.89107 0.90204 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 154. 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 -4.40 12.46 5.55 0.07 -4.33 16 2 C 0.46 1.75 7.15 -10.98 -0.08 1.67 16 3 C 0.36 0.42 5.47 36.01 0.20 0.62 16 4 F 0.00 0.05 16.66 2.25 0.04 0.09 16 5 F -0.20 -2.15 15.87 2.25 0.04 -2.11 16 6 F -0.07 -0.87 13.72 2.25 0.03 -0.84 16 7 F -0.29 -3.21 15.88 2.25 0.04 -3.17 16 8 F -0.20 -2.55 13.70 2.25 0.03 -2.52 16 9 N -0.70 -0.76 5.56 -60.30 -0.33 -1.10 16 10 C 0.13 0.52 5.51 -4.04 -0.02 0.50 16 11 C -0.12 -0.54 3.75 -89.81 -0.34 -0.87 16 12 C -0.14 -0.89 7.38 -25.92 -0.19 -1.08 16 13 C 0.13 1.44 4.24 -67.12 -0.28 1.16 16 14 N -0.72 -11.37 5.35 -54.07 -0.29 -11.66 16 15 C 0.61 13.85 7.81 -12.48 -0.10 13.75 16 16 O -0.50 -13.36 15.32 -13.01 -0.20 -13.56 16 17 C -0.06 -1.41 6.69 -83.92 -0.56 -1.97 16 18 N -0.50 -11.02 10.83 24.03 0.26 -10.76 16 19 S 0.39 8.53 24.20 -107.50 -2.60 5.93 16 20 N -0.60 -16.96 12.18 28.50 0.35 -16.62 16 21 C 0.38 11.78 8.19 -17.49 -0.14 11.64 16 22 O -0.66 -23.61 17.64 -37.38 -0.66 -24.27 16 23 C -0.14 -1.19 7.44 -25.92 -0.19 -1.39 16 24 H 0.18 -0.61 7.65 -51.92 -0.40 -1.01 16 25 H 0.18 -0.69 7.65 -51.93 -0.40 -1.08 16 26 H 0.41 -1.19 8.47 -40.82 -0.35 -1.54 16 27 H 0.08 0.44 7.84 -51.93 -0.41 0.03 16 28 H 0.08 0.40 8.14 -51.93 -0.42 -0.02 16 29 H 0.10 0.27 8.14 -51.93 -0.42 -0.16 16 30 H 0.08 0.38 8.14 -51.93 -0.42 -0.04 16 31 H 0.09 0.56 7.87 -51.93 -0.41 0.15 16 32 H 0.12 1.49 7.46 -51.93 -0.39 1.10 16 33 H 0.40 5.73 8.22 -40.82 -0.34 5.40 16 34 H 0.09 0.79 8.10 -51.93 -0.42 0.37 16 35 H 0.08 0.72 8.14 -51.93 -0.42 0.29 16 LS Contribution 338.83 15.07 5.11 5.11 Total: -1.00 -47.64 338.83 -4.63 -52.27 By element: Atomic # 1 Polarization: 8.29 SS G_CDS: -4.79 Total: 3.50 kcal Atomic # 6 Polarization: 25.74 SS G_CDS: -1.71 Total: 24.03 kcal Atomic # 7 Polarization: -40.11 SS G_CDS: -0.02 Total: -40.13 kcal Atomic # 8 Polarization: -41.37 SS G_CDS: -0.79 Total: -42.16 kcal Atomic # 9 Polarization: -8.72 SS G_CDS: 0.17 Total: -8.55 kcal Atomic # 16 Polarization: 8.53 SS G_CDS: -2.60 Total: 5.93 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -47.64 -4.63 -52.27 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. REAL300031518240.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 345.367 kcal (2) G-P(sol) polarization free energy of solvation -47.638 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 297.729 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) -52.273 kcal (6) G-S(sol) free energy of system = (1) + (5) 293.094 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.56 seconds