Wall clock time and date at job start Wed Jan 15 2020 14:11:13 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 1.52999 * 1 3 3 C 1.53000 * 109.46871 * 2 1 4 4 N 1.46500 * 109.47261 * 175.00057 * 3 2 1 5 5 C 1.34775 * 119.99980 * 179.97438 * 4 3 2 6 6 O 1.21277 * 120.00577 * 0.02562 * 5 4 3 7 7 C 1.50710 * 119.99559 * 180.02562 * 5 4 3 8 Xx 1.81004 * 109.46686 * 180.02562 * 7 5 4 9 8 F 7.87931 * 132.12209 * 2.60402 * 2 1 3 10 9 F 1.61004 * 89.99700 * 225.00166 * 8 7 5 11 10 F 1.60994 * 89.99957 * 45.00077 * 8 7 5 12 11 F 1.60999 * 89.99813 * 315.00077 * 8 7 5 13 12 F 1.60998 * 89.99702 * 134.99953 * 8 7 5 14 13 N 1.46497 * 109.47274 * 119.99662 * 2 1 3 15 14 C 1.46496 * 120.00308 * 300.00436 * 14 2 1 16 15 C 1.34778 * 119.99666 * 120.00307 * 14 2 1 17 16 O 1.21595 * 120.00201 * 5.42088 * 16 14 2 18 17 C 1.47515 * 119.99815 * 185.42733 * 16 14 2 19 18 N 1.31172 * 122.58094 * 6.18582 * 18 16 14 20 19 S 1.56192 * 108.93737 * 179.97438 * 19 18 16 21 20 N 1.69341 * 97.39930 * 359.97438 * 20 19 18 22 21 C 1.30929 * 106.29882 * 359.74985 * 21 20 19 23 22 O 1.35788 * 123.73939 * 179.97438 * 22 21 20 24 23 H 1.09001 * 109.46897 * 180.02562 * 1 2 3 25 24 H 1.09003 * 109.46917 * 299.99457 * 1 2 3 26 25 H 1.08995 * 109.47656 * 60.00397 * 1 2 3 27 26 H 1.08997 * 109.47071 * 239.99824 * 2 1 3 28 27 H 1.09000 * 109.47199 * 294.99781 * 3 2 1 29 28 H 1.08996 * 109.47292 * 55.00336 * 3 2 1 30 29 H 0.97003 * 119.99798 * 0.02562 * 4 3 2 31 30 H 1.09000 * 109.46937 * 300.00016 * 7 5 4 32 31 H 1.08996 * 109.47012 * 60.00239 * 7 5 4 33 32 H 1.09002 * 109.47598 * 95.31795 * 15 14 2 34 33 H 1.09007 * 109.47122 * 215.31523 * 15 14 2 35 34 H 1.08996 * 109.46932 * 335.30996 * 15 14 2 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 2.0399 1.4425 0.0000 4 7 3.5000 1.4444 0.1204 5 6 4.1729 2.6119 0.1413 6 8 3.5699 3.6610 0.0610 7 6 5.6750 2.6137 0.2646 8 9 6.8147 5.8382 0.2655 9 9 7.4406 3.9094 -0.7708 10 9 5.1158 4.7310 1.3001 11 9 5.3019 4.6654 -0.9682 12 9 7.2544 3.9750 1.4976 13 7 2.0184 -0.6905 1.1962 14 6 1.6644 -0.1901 2.5267 15 6 2.7933 -1.7863 1.0725 16 8 3.1685 -2.1446 -0.0272 17 6 3.1861 -2.5510 2.2712 18 7 2.7162 -2.2820 3.4660 19 16 3.3392 -3.2809 4.4924 20 7 4.2914 -4.1534 3.3972 21 6 4.0802 -3.6199 2.2204 22 8 4.6738 -4.0529 1.0784 23 1 -0.3633 -1.0277 0.0005 24 1 -0.3633 0.5138 0.8901 25 1 -0.3634 0.5137 -0.8899 26 1 1.8933 -0.5138 -0.8899 27 1 1.7516 1.9298 -0.9314 28 1 1.6054 1.9815 0.8418 29 1 3.9824 0.6052 0.1842 30 1 5.9637 2.1265 1.1959 31 1 6.1092 2.0745 -0.5773 32 1 0.7912 -0.7274 2.8967 33 1 2.5015 -0.3448 3.2076 34 1 1.4375 0.8743 2.4660 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300032423458.mol2 35 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 14:11:13 Heat of formation + Delta-G solvation = 286.991506 kcal Electronic energy + Delta-G solvation = -32339.446509 eV Core-core repulsion = 26638.549433 eV Total energy + Delta-G solvation = -5700.897076 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 351.069 amu Computer time = 13.29 seconds Orbital eigenvalues (eV) -43.12251 -42.95147 -42.68133 -42.58906 -42.31162 -40.77932 -39.90211 -38.06661 -36.52566 -34.85319 -32.98893 -31.87516 -30.47277 -29.95529 -26.85481 -26.36693 -25.52914 -22.04989 -21.43872 -19.85564 -18.68123 -18.19898 -17.99109 -17.01407 -16.93168 -16.40296 -15.91596 -15.51746 -14.81848 -14.57214 -14.00267 -13.85539 -13.77288 -13.48639 -13.36682 -13.33379 -13.17061 -13.02231 -12.92072 -12.90602 -12.72707 -12.70511 -12.50754 -12.47319 -12.41887 -12.34004 -12.15722 -12.12002 -12.10158 -11.42302 -11.32065 -11.23439 -10.67115 -10.53895 -10.52550 -10.38303 -9.91276 -9.88625 -9.42631 -9.13918 -8.62494 -8.60471 -7.60859 -6.54096 -3.90664 -3.37836 -2.44472 1.34239 1.41873 1.75094 2.49625 3.04051 3.24860 3.27692 3.32956 3.40610 3.41906 4.22929 4.42109 4.69183 4.90128 5.04370 5.13436 5.26229 5.31398 5.44205 5.49431 5.73033 5.82812 5.88351 5.94325 6.11918 6.41352 6.48550 6.70468 7.06530 7.45453 8.31720 8.58149 9.26735 Molecular weight = 351.07amu Principal moments of inertia in cm(-1) A = 0.012748 B = 0.003424 C = 0.003087 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2195.899771 B = 8175.272241 C = 9068.558046 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.156 4.156 2 C 0.124 3.876 3 C 0.114 3.886 4 N -0.699 5.699 5 C 0.466 3.534 6 O -0.459 6.459 7 C 0.387 3.613 8 F -0.151 7.151 9 F -0.208 7.208 10 F -0.126 7.126 11 F -0.128 7.128 12 F -0.205 7.205 13 N -0.617 5.617 14 C 0.092 3.908 15 C 0.603 3.397 16 O -0.504 6.504 17 C -0.061 4.061 18 N -0.488 5.488 19 S 0.392 5.608 20 N -0.596 5.596 21 C 0.384 3.616 22 O -0.659 6.659 23 H 0.070 0.930 24 H 0.063 0.937 25 H 0.071 0.929 26 H 0.113 0.887 27 H 0.091 0.909 28 H 0.084 0.916 29 H 0.415 0.585 30 H 0.191 0.809 31 H 0.192 0.808 32 H 0.056 0.944 33 H 0.090 0.910 34 H 0.056 0.944 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.970 9.876 -0.640 12.105 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 -0.214 4.214 2 C 0.020 3.980 3 C -0.008 4.008 4 N -0.354 5.354 5 C 0.247 3.753 6 O -0.331 6.331 7 C 0.341 3.659 8 F -0.151 7.151 9 F -0.206 7.206 10 F -0.125 7.125 11 F -0.126 7.126 12 F -0.203 7.203 13 N -0.354 5.354 14 C -0.052 4.052 15 C 0.388 3.612 16 O -0.376 6.376 17 C -0.252 4.252 18 N -0.335 5.335 19 S 0.432 5.568 20 N -0.471 5.471 21 C 0.166 3.834 22 O -0.567 6.567 23 H 0.089 0.911 24 H 0.082 0.918 25 H 0.089 0.911 26 H 0.131 0.869 27 H 0.110 0.890 28 H 0.102 0.898 29 H 0.252 0.748 30 H 0.208 0.792 31 H 0.209 0.791 32 H 0.075 0.925 33 H 0.108 0.892 34 H 0.074 0.926 Dipole moment (debyes) X Y Z Total from point charges -7.185 9.958 0.139 12.280 hybrid contribution 0.501 0.618 -1.301 1.524 sum -6.684 10.576 -1.162 12.565 Atomic orbital electron populations 1.22042 0.93139 1.03532 1.02713 1.21303 0.95305 0.90508 0.90911 1.22114 0.76490 0.98277 1.03935 1.45753 1.08916 1.06988 1.73728 1.20199 0.88113 0.86276 0.80692 1.91018 1.67464 1.29598 1.45024 1.31403 0.91983 0.30719 1.11786 1.99999 1.17516 1.98180 1.99361 1.99923 1.42347 1.81157 1.97145 1.99919 1.17238 1.97151 1.98144 1.99919 1.22497 1.97381 1.92823 1.99924 1.47620 1.82058 1.90701 1.47889 1.52039 1.28732 1.06736 1.21914 1.02797 0.97245 0.83200 1.17246 0.77483 0.79028 0.87438 1.90822 1.53500 1.67340 1.25931 1.22785 1.07041 1.04581 0.90802 1.72576 1.26330 1.27509 1.07126 1.81678 1.32966 1.18414 1.23719 1.77579 1.32637 1.32086 1.04827 1.20863 0.86522 0.85520 0.90461 1.93951 1.62415 1.74310 1.26016 0.91143 0.91780 0.91050 0.86884 0.89050 0.89751 0.74817 0.79193 0.79087 0.92520 0.89157 0.92578 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 317. 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 -0.16 -1.21 9.19 37.16 0.34 -0.87 16 2 C 0.12 1.19 2.79 -67.93 -0.19 1.00 16 3 C 0.11 0.87 4.94 -4.04 -0.02 0.85 16 4 N -0.70 -5.17 5.39 -60.29 -0.32 -5.49 16 5 C 0.47 3.83 7.15 -10.98 -0.08 3.75 16 6 O -0.46 -5.75 12.46 5.56 0.07 -5.68 16 7 C 0.39 2.36 5.47 36.01 0.20 2.56 16 8 F -0.15 -2.93 16.66 2.25 0.04 -2.90 16 9 F -0.21 -3.09 15.88 2.25 0.04 -3.05 16 10 F -0.13 -2.01 13.71 2.25 0.03 -1.98 16 11 F -0.13 -2.02 13.71 2.25 0.03 -1.99 16 12 F -0.20 -3.09 15.87 2.25 0.04 -3.05 16 13 N -0.62 -8.00 2.24 -175.17 -0.39 -8.39 16 14 C 0.09 1.05 8.22 59.84 0.49 1.54 16 15 C 0.60 11.52 7.35 -12.48 -0.09 11.42 16 16 O -0.50 -11.21 15.08 -12.84 -0.19 -11.41 16 17 C -0.06 -1.36 6.45 -83.92 -0.54 -1.90 16 18 N -0.49 -9.30 7.65 24.02 0.18 -9.12 16 19 S 0.39 7.62 24.20 -107.50 -2.60 5.02 16 20 N -0.60 -15.50 12.18 28.50 0.35 -15.15 16 21 C 0.38 10.66 8.18 -17.49 -0.14 10.52 16 22 O -0.66 -21.68 17.66 -37.20 -0.66 -22.34 16 23 H 0.07 0.66 8.14 -51.93 -0.42 0.24 16 24 H 0.06 0.45 7.67 -51.93 -0.40 0.05 16 25 H 0.07 0.42 8.14 -51.93 -0.42 -0.01 16 26 H 0.11 1.25 6.91 -51.93 -0.36 0.89 16 27 H 0.09 0.61 8.14 -51.93 -0.42 0.19 16 28 H 0.08 0.63 6.86 -51.93 -0.36 0.27 16 29 H 0.41 3.10 7.87 -40.82 -0.32 2.78 16 30 H 0.19 0.37 7.65 -51.93 -0.40 -0.03 16 31 H 0.19 0.27 7.65 -51.93 -0.40 -0.12 16 32 H 0.06 0.67 8.07 -51.93 -0.42 0.25 16 33 H 0.09 1.20 5.85 -51.93 -0.30 0.89 16 34 H 0.06 0.48 6.53 -51.93 -0.34 0.14 16 LS Contribution 321.92 15.07 4.85 4.85 Total: -1.00 -43.13 321.92 -3.14 -46.28 By element: Atomic # 1 Polarization: 10.10 SS G_CDS: -4.56 Total: 5.54 kcal Atomic # 6 Polarization: 28.90 SS G_CDS: -0.03 Total: 28.86 kcal Atomic # 7 Polarization: -37.97 SS G_CDS: -0.19 Total: -38.16 kcal Atomic # 8 Polarization: -38.65 SS G_CDS: -0.78 Total: -39.43 kcal Atomic # 9 Polarization: -13.13 SS G_CDS: 0.17 Total: -12.96 kcal Atomic # 16 Polarization: 7.62 SS G_CDS: -2.60 Total: 5.02 kcal Total LS contribution 4.85 Total: 4.85 kcal Total: -43.13 -3.14 -46.28 kcal The number of atoms in the molecule is 34 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. REAL300032423458.mol2 35 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 333.267 kcal (2) G-P(sol) polarization free energy of solvation -43.134 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 290.133 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.141 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.276 kcal (6) G-S(sol) free energy of system = (1) + (5) 286.992 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.29 seconds