Wall clock time and date at job start Mon Jan 13 2020 22:41:36 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 1.52993 * 1 3 3 C 1.52998 * 109.47360 * 2 1 4 4 N 1.46501 * 109.47255 * 120.00158 * 2 1 3 5 5 C 1.46503 * 119.99973 * 305.10379 * 4 2 1 6 6 C 1.52999 * 109.47273 * 86.22392 * 5 4 2 7 7 C 1.50697 * 109.47309 * 174.64091 * 6 5 4 8 8 O 1.21925 * 119.99728 * 0.02562 * 7 6 5 9 9 O 1.21928 * 120.00560 * 179.97438 * 7 6 5 10 10 S 1.65598 * 120.00326 * 125.09928 * 4 2 1 11 11 O 1.42107 * 106.40121 * 203.54478 * 10 4 2 12 12 O 1.42106 * 106.40196 * 336.46165 * 10 4 2 13 13 C 1.76197 * 107.21836 * 90.00266 * 10 4 2 14 14 C 1.38233 * 119.99750 * 270.27478 * 13 10 4 15 15 C 1.38237 * 119.99984 * 179.97438 * 14 13 10 16 16 C 1.38238 * 119.99881 * 359.97438 * 15 14 13 17 Xx 1.80998 * 120.00156 * 179.97438 * 16 15 14 18 17 F 9.03911 * 169.70421 * 49.37356 * 2 1 3 19 18 F 1.61004 * 90.00136 * 134.99594 * 17 16 15 20 19 F 1.61004 * 89.99863 * 314.99594 * 17 16 15 21 20 F 1.61003 * 90.00054 * 224.99487 * 17 16 15 22 21 F 1.60999 * 90.00266 * 44.99392 * 17 16 15 23 22 C 1.38238 * 119.99845 * 359.94898 * 16 15 14 24 23 C 1.38230 * 119.99920 * 359.86698 * 23 16 15 25 24 H 1.08999 * 109.47071 * 66.61924 * 1 2 3 26 25 H 1.08998 * 109.47296 * 186.61716 * 1 2 3 27 26 H 1.09003 * 109.47113 * 306.62132 * 1 2 3 28 27 H 1.09000 * 109.47280 * 240.00107 * 2 1 3 29 28 H 1.09008 * 109.47103 * 59.99890 * 3 2 1 30 29 H 1.09002 * 109.47403 * 179.97438 * 3 2 1 31 30 H 1.08999 * 109.47296 * 300.00032 * 3 2 1 32 31 H 1.08995 * 109.47190 * 206.22627 * 5 4 2 33 32 H 1.09002 * 109.46985 * 326.22747 * 5 4 2 34 33 H 1.09004 * 109.47239 * 294.63970 * 6 5 4 35 34 H 1.08999 * 109.47090 * 54.64041 * 6 5 4 36 35 H 1.07996 * 120.00111 * 359.97438 * 14 13 10 37 36 H 1.07997 * 120.00032 * 179.97438 * 15 14 13 38 37 H 1.08004 * 119.99804 * 180.02562 * 23 16 15 39 38 H 1.08004 * 119.99753 * 179.97438 * 24 23 16 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 1.5299 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 7 2.0183 -0.6906 1.1961 5 6 1.5746 -0.2587 2.5239 6 6 0.2568 -0.9535 2.8723 7 6 -0.1322 -0.6123 4.2877 8 8 0.5786 0.1193 4.9556 9 8 -1.1580 -1.0669 4.7646 10 16 3.0718 -1.9597 1.0475 11 8 2.9290 -2.7399 2.2266 12 8 2.8851 -2.4852 -0.2595 13 6 4.7018 -1.2918 1.0872 14 6 5.3179 -0.9025 -0.0874 15 6 6.5965 -0.3780 -0.0563 16 6 7.2588 -0.2423 1.1495 17 9 10.4235 1.0519 1.2262 18 9 8.5231 1.3704 2.4414 19 9 9.3433 -0.4829 -0.0610 20 9 9.3866 -0.7229 2.2029 21 9 8.4799 1.6104 0.1775 22 6 6.6419 -0.6301 2.3242 23 6 5.3619 -1.1510 2.2935 24 1 -0.3633 0.4078 -0.9433 25 1 -0.3634 -1.0208 0.1184 26 1 -0.3633 0.6130 0.8248 27 1 1.8933 -0.5138 -0.8900 28 1 1.6766 1.9563 0.8900 29 1 3.1300 1.4425 0.0005 30 1 1.6767 1.9563 -0.8900 31 1 2.3308 -0.5222 3.2632 32 1 1.4270 0.8213 2.5241 33 1 -0.5234 -0.6162 2.1898 34 1 0.3793 -2.0326 2.7793 35 1 4.8004 -1.0082 -1.0294 36 1 7.0781 -0.0743 -0.9741 37 1 7.1592 -0.5237 3.2664 38 1 4.8802 -1.4544 3.2113 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300007899274.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:41:36 Heat of formation + Delta-G solvation = 202.370322 kcal Electronic energy + Delta-G solvation = -34520.652215 eV Core-core repulsion = 28693.681230 eV Total energy + Delta-G solvation = -5826.970985 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 27.60 seconds Orbital eigenvalues (eV) -43.25009 -43.12320 -43.01836 -42.94729 -42.70370 -40.59920 -38.20109 -37.68286 -36.72736 -36.16075 -32.60815 -32.47016 -32.28055 -31.96520 -29.33927 -27.24605 -24.23538 -23.88788 -23.41419 -21.21225 -19.68409 -18.40379 -17.99667 -17.60134 -16.95664 -16.07434 -15.95789 -15.68035 -15.03355 -14.89043 -14.72891 -14.36668 -14.15946 -14.03413 -13.91524 -13.65396 -13.59066 -13.47964 -13.39155 -13.21241 -13.18671 -13.01928 -12.97953 -12.89337 -12.69569 -12.54177 -12.49329 -12.46313 -12.45731 -12.32862 -12.21659 -12.02201 -11.91658 -11.72506 -11.56386 -11.25693 -11.04317 -10.96015 -10.77904 -10.74104 -10.49910 -10.27103 -10.04350 -9.19315 -7.70344 -7.58057 -7.10789 -4.18866 -3.68804 -2.80161 -0.77028 -0.17703 -0.04926 1.92704 2.63292 3.05326 3.27401 3.33644 3.43850 3.85864 4.21783 4.33006 4.35292 4.50586 4.62849 4.69164 4.90915 4.93076 5.00284 5.14599 5.20313 5.41183 5.53480 5.55863 5.74802 5.83527 5.88192 5.91792 6.15789 6.27155 6.32521 6.40814 6.87491 6.91426 6.97426 10.50879 10.86622 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.014176 B = 0.003256 C = 0.003069 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1974.696886 B = 8598.137647 C = 9120.536145 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.161 4.161 2 C 0.137 3.863 3 C -0.168 4.168 4 N -0.982 5.982 5 C 0.142 3.858 6 C -0.207 4.207 7 C 0.496 3.504 8 O -0.700 6.700 9 O -0.700 6.700 10 S 2.681 3.319 11 O -0.924 6.924 12 O -0.944 6.944 13 C -0.673 4.673 14 C 0.033 3.967 15 C -0.132 4.132 16 C 0.419 3.581 17 F -0.130 7.130 18 F -0.162 7.162 19 F -0.174 7.174 20 F -0.167 7.167 21 F -0.173 7.173 22 C -0.128 4.128 23 C 0.041 3.959 24 H 0.065 0.935 25 H 0.066 0.934 26 H 0.071 0.929 27 H 0.099 0.901 28 H 0.070 0.930 29 H 0.054 0.946 30 H 0.069 0.931 31 H 0.085 0.915 32 H 0.085 0.915 33 H 0.072 0.928 34 H 0.065 0.935 35 H 0.192 0.808 36 H 0.193 0.807 37 H 0.195 0.805 38 H 0.198 0.802 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.882 0.167 -15.892 19.262 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 -0.220 4.220 2 C 0.031 3.969 3 C -0.227 4.227 4 N -0.823 5.823 5 C 0.019 3.981 6 C -0.248 4.248 7 C 0.331 3.669 8 O -0.617 6.617 9 O -0.616 6.616 10 S 2.765 3.235 11 O -0.914 6.914 12 O -0.935 6.935 13 C -0.752 4.752 14 C 0.015 3.985 15 C -0.150 4.150 16 C 0.413 3.587 17 F -0.130 7.130 18 F -0.160 7.160 19 F -0.172 7.172 20 F -0.166 7.166 21 F -0.171 7.171 22 C -0.146 4.146 23 C 0.023 3.977 24 H 0.084 0.916 25 H 0.085 0.915 26 H 0.090 0.910 27 H 0.117 0.883 28 H 0.089 0.911 29 H 0.073 0.927 30 H 0.088 0.912 31 H 0.103 0.897 32 H 0.103 0.897 33 H 0.090 0.910 34 H 0.084 0.916 35 H 0.209 0.791 36 H 0.210 0.790 37 H 0.212 0.788 38 H 0.214 0.786 Dipole moment (debyes) X Y Z Total from point charges 10.605 -0.599 -15.578 18.855 hybrid contribution 2.126 1.059 -0.263 2.390 sum 12.731 0.460 -15.842 20.329 Atomic orbital electron populations 1.22250 0.93740 1.03449 1.02555 1.21012 0.96271 0.93326 0.86274 1.22251 1.00946 0.96145 1.03371 1.57850 1.57080 1.53129 1.14204 1.21278 0.97977 1.00714 0.78084 1.23216 0.96220 1.00693 1.04689 1.18135 0.83734 0.79987 0.85077 1.90612 1.59890 1.46879 1.64326 1.90645 1.32784 1.63366 1.74793 1.02927 0.72480 0.73863 0.74254 1.93691 1.84441 1.65193 1.48080 1.93596 1.84585 1.76045 1.39227 1.32380 1.28736 1.15277 0.98819 1.21261 0.88352 0.89530 0.99350 1.22048 0.92732 1.01531 0.98663 1.27197 0.43053 0.93220 0.95260 2.00000 1.91731 1.22273 1.98975 1.99923 1.76286 1.52493 1.87335 1.99920 1.96524 1.33894 1.86853 1.99921 1.96009 1.24189 1.96433 1.99922 1.75433 1.45509 1.96232 1.22140 0.93378 0.99364 0.99740 1.21429 0.87595 0.89409 0.99289 0.91623 0.91544 0.90970 0.88349 0.91134 0.92723 0.91209 0.89680 0.89697 0.91001 0.91630 0.79100 0.79030 0.78816 0.78552 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 550. 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 -1.74 7.73 37.15 0.29 -1.45 16 2 C 0.14 1.31 3.27 -67.93 -0.22 1.09 16 3 C -0.17 -1.33 9.25 37.16 0.34 -0.98 16 4 N -0.98 -11.89 2.73 -107.31 -0.29 -12.19 16 5 C 0.14 2.39 4.12 -4.04 -0.02 2.38 16 6 C -0.21 -4.58 5.67 -27.88 -0.16 -4.74 16 7 C 0.50 15.18 8.05 36.00 0.29 15.47 16 8 O -0.70 -22.74 16.81 -20.23 -0.34 -23.08 16 9 O -0.70 -24.39 18.00 -20.23 -0.36 -24.76 16 10 S 2.68 30.16 5.64 -107.50 -0.61 29.56 16 11 O -0.92 -13.91 16.21 -57.17 -0.93 -14.84 16 12 O -0.94 -11.12 15.81 -57.17 -0.90 -12.02 16 13 C -0.67 -5.10 5.97 -39.59 -0.24 -5.33 16 14 C 0.03 0.18 9.52 -39.58 -0.38 -0.20 16 15 C -0.13 -0.82 8.62 -39.58 -0.34 -1.16 16 16 C 0.42 3.82 4.82 -39.58 -0.19 3.63 16 17 F -0.13 -2.37 16.66 2.25 0.04 -2.33 16 18 F -0.16 -2.46 15.31 2.25 0.03 -2.43 16 19 F -0.17 -2.53 15.31 2.25 0.03 -2.49 16 20 F -0.17 -2.51 15.31 2.25 0.03 -2.47 16 21 F -0.17 -2.53 15.32 2.25 0.03 -2.49 16 22 C -0.13 -0.95 8.62 -39.58 -0.34 -1.29 16 23 C 0.04 0.29 9.52 -39.59 -0.38 -0.09 16 24 H 0.06 0.54 8.14 -51.93 -0.42 0.12 16 25 H 0.07 0.79 7.78 -51.93 -0.40 0.39 16 26 H 0.07 0.90 6.62 -51.93 -0.34 0.56 16 27 H 0.10 0.75 6.84 -51.93 -0.36 0.39 16 28 H 0.07 0.67 6.87 -51.92 -0.36 0.31 16 29 H 0.05 0.35 8.14 -51.93 -0.42 -0.08 16 30 H 0.07 0.44 8.14 -51.93 -0.42 0.01 16 31 H 0.08 1.45 7.45 -51.93 -0.39 1.06 16 32 H 0.08 1.38 6.71 -51.93 -0.35 1.04 16 33 H 0.07 1.45 5.21 -51.93 -0.27 1.18 16 34 H 0.07 1.44 8.07 -51.93 -0.42 1.02 16 35 H 0.19 0.46 7.62 -52.49 -0.40 0.06 16 36 H 0.19 0.88 7.40 -52.49 -0.39 0.49 16 37 H 0.19 1.22 7.40 -52.48 -0.39 0.83 16 38 H 0.20 1.20 7.62 -52.48 -0.40 0.80 16 LS Contribution 348.30 15.07 5.25 5.25 Total: -1.00 -43.72 348.30 -5.08 -48.80 By element: Atomic # 1 Polarization: 13.91 SS G_CDS: -5.73 Total: 8.18 kcal Atomic # 6 Polarization: 8.66 SS G_CDS: -1.34 Total: 7.32 kcal Atomic # 7 Polarization: -11.89 SS G_CDS: -0.29 Total: -12.19 kcal Atomic # 8 Polarization: -72.17 SS G_CDS: -2.53 Total: -74.70 kcal Atomic # 9 Polarization: -12.40 SS G_CDS: 0.18 Total: -12.22 kcal Atomic # 16 Polarization: 30.16 SS G_CDS: -0.61 Total: 29.56 kcal Total LS contribution 5.25 Total: 5.25 kcal Total: -43.72 -5.08 -48.80 kcal The number of atoms in the molecule is 38 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. REAL300007899274.mol2 39 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 251.167 kcal (2) G-P(sol) polarization free energy of solvation -43.717 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 207.450 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.079 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.796 kcal (6) G-S(sol) free energy of system = (1) + (5) 202.370 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.61 seconds