Wall clock time and date at job start Mon Jan 13 2020 18:50:50 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 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 5 5 N 1.46496 * 109.47487 * 299.99762 * 4 2 1 6 6 S 1.65603 * 120.00029 * 165.00068 * 5 4 2 7 7 O 1.42100 * 106.40218 * 178.53988 * 6 5 4 8 8 O 1.42098 * 106.40402 * 311.46308 * 6 5 4 9 9 C 1.76198 * 107.21808 * 65.00385 * 6 5 4 10 10 C 1.38214 * 120.00123 * 270.27614 * 9 6 5 11 11 C 1.38248 * 120.00263 * 180.02562 * 10 9 6 12 12 C 1.38216 * 120.00070 * 359.96868 * 11 10 9 13 13 C 1.38252 * 119.99900 * 359.97438 * 12 11 10 14 Xx 1.81001 * 119.99983 * 179.97438 * 13 12 11 15 14 F 9.20970 * 126.73184 * 72.40805 * 2 1 3 16 15 F 1.61004 * 90.00161 * 315.00059 * 14 13 12 17 16 F 1.61000 * 90.00016 * 134.99789 * 14 13 12 18 17 F 1.61003 * 89.99911 * 45.00034 * 14 13 12 19 18 F 1.61003 * 90.00089 * 225.00034 * 14 13 12 20 19 C 1.38209 * 119.99880 * 359.81283 * 13 12 11 21 20 C 1.52997 * 109.47127 * 239.99836 * 2 1 3 22 21 C 1.50699 * 109.47078 * 60.00337 * 21 2 1 23 22 O 1.21929 * 120.00099 * 0.02562 * 22 21 2 24 23 O 1.21922 * 120.00272 * 180.02562 * 22 21 2 25 24 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 26 25 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 28 27 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 29 28 H 1.09001 * 109.47230 * 179.97438 * 3 2 1 30 29 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 31 30 H 1.09001 * 109.47362 * 60.00551 * 4 2 1 32 31 H 1.09002 * 109.46716 * 179.97438 * 4 2 1 33 32 H 0.97000 * 120.00155 * 345.00389 * 5 4 2 34 33 H 1.08007 * 119.99872 * 359.96970 * 10 9 6 35 34 H 1.08007 * 120.00230 * 179.97438 * 11 10 9 36 35 H 1.07999 * 120.00105 * 179.97438 * 12 11 10 37 36 H 1.08007 * 120.00082 * 180.02562 * 20 13 12 38 37 H 1.09002 * 109.47153 * 180.02562 * 21 2 1 39 38 H 1.08996 * 109.46952 * 300.00302 * 21 2 1 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 2.0399 -0.7212 1.2493 5 7 1.5516 -0.0306 2.4454 6 16 1.6255 -0.7782 3.9213 7 8 1.1155 0.1510 4.8677 8 8 1.0838 -2.0792 3.7397 9 6 3.3300 -0.9987 4.3095 10 6 3.9849 -2.1507 3.9166 11 6 5.3221 -2.3240 4.2216 12 6 6.0044 -1.3449 4.9190 13 6 5.3497 -0.1921 5.3110 14 9 7.0381 2.2308 7.0359 15 9 6.9004 -0.0392 7.1658 16 9 5.5856 2.2187 5.2838 17 9 7.4793 0.9573 5.2020 18 9 5.0066 1.2222 7.2476 19 6 4.0140 -0.0169 5.0022 20 6 2.0401 -0.7213 -1.2492 21 6 1.5378 -0.0109 -2.4797 22 8 0.8372 0.9808 -2.3678 23 8 1.8319 -0.4276 -3.5870 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.6767 1.9563 0.8900 28 1 3.1301 1.4425 0.0005 29 1 1.6767 1.9563 -0.8900 30 1 1.6767 -1.7489 1.2493 31 1 3.1300 -0.7217 1.2491 32 1 1.1850 0.8645 2.3730 33 1 3.4516 -2.9160 3.3720 34 1 5.8337 -3.2244 3.9149 35 1 7.0489 -1.4805 5.1576 36 1 3.5026 0.8839 5.3081 37 1 3.1301 -0.7217 -1.2490 38 1 1.6767 -1.7489 -1.2492 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 REAL300008011697.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 18:50:50 Heat of formation + Delta-G solvation = 199.242857 kcal Electronic energy + Delta-G solvation = -34262.377368 eV Core-core repulsion = 28435.270766 eV Total energy + Delta-G solvation = -5827.106602 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 29.11 seconds Orbital eigenvalues (eV) -43.28092 -43.14418 -43.04868 -42.96055 -42.73368 -40.73162 -38.58203 -37.77685 -36.40953 -36.36690 -33.19087 -32.87617 -32.23096 -32.01968 -26.93578 -26.54783 -25.76473 -24.69666 -23.76932 -20.09290 -19.32116 -18.79049 -18.05957 -17.25478 -17.12086 -17.09048 -16.12350 -15.51294 -15.09976 -14.91108 -14.55708 -14.42249 -14.11953 -14.06733 -13.77400 -13.72698 -13.65934 -13.55989 -13.41465 -13.33555 -13.22455 -13.04311 -12.80280 -12.78583 -12.76260 -12.64929 -12.61367 -12.51036 -12.48196 -12.45143 -12.21806 -12.00650 -11.85996 -11.29093 -11.09077 -10.96270 -10.79661 -10.65799 -10.58537 -10.38979 -10.27419 -10.09850 -9.99407 -9.68067 -7.56731 -7.47456 -7.03424 -4.21139 -3.70924 -2.85067 -0.79700 -0.42266 -0.22663 1.83378 2.47647 2.94564 3.09632 3.17883 3.59891 3.60950 3.70756 4.13286 4.35795 4.50219 4.73627 4.75636 4.82966 5.05412 5.15487 5.34901 5.42108 5.48466 5.81655 5.97640 6.05962 6.30808 6.41763 6.60591 6.67127 6.72100 6.78168 6.90014 6.94261 7.34293 7.40206 10.53939 10.89610 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.013174 B = 0.003132 C = 0.002939 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2124.913857 B = 8937.828725 C = 9525.010173 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C -0.041 4.041 3 C -0.150 4.150 4 C 0.115 3.885 5 N -1.098 6.098 6 S 2.693 3.307 7 O -0.940 6.940 8 O -0.930 6.930 9 C -0.631 4.631 10 C -0.005 4.005 11 C -0.079 4.079 12 C -0.060 4.060 13 C 0.355 3.645 14 F -0.126 7.126 15 F -0.180 7.180 16 F -0.158 7.158 17 F -0.172 7.172 18 F -0.162 7.162 19 C -0.013 4.013 20 C -0.176 4.176 21 C 0.495 3.505 22 O -0.683 6.683 23 O -0.704 6.704 24 H 0.102 0.898 25 H 0.039 0.961 26 H 0.036 0.964 27 H 0.035 0.965 28 H 0.037 0.963 29 H 0.104 0.896 30 H 0.081 0.919 31 H 0.062 0.938 32 H 0.426 0.574 33 H 0.184 0.816 34 H 0.189 0.811 35 H 0.192 0.808 36 H 0.197 0.803 37 H 0.058 0.942 38 H 0.060 0.940 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.971 -8.954 18.728 21.898 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 -0.207 4.207 2 C -0.043 4.043 3 C -0.207 4.207 4 C -0.011 4.011 5 N -0.863 5.863 6 S 2.775 3.225 7 O -0.930 6.930 8 O -0.920 6.920 9 C -0.710 4.710 10 C -0.024 4.024 11 C -0.097 4.097 12 C -0.078 4.078 13 C 0.348 3.652 14 F -0.126 7.126 15 F -0.178 7.178 16 F -0.156 7.156 17 F -0.170 7.170 18 F -0.161 7.161 19 C -0.031 4.031 20 C -0.217 4.217 21 C 0.331 3.669 22 O -0.600 6.600 23 O -0.621 6.621 24 H 0.121 0.879 25 H 0.058 0.942 26 H 0.055 0.945 27 H 0.053 0.947 28 H 0.056 0.944 29 H 0.122 0.878 30 H 0.099 0.901 31 H 0.080 0.920 32 H 0.265 0.735 33 H 0.202 0.798 34 H 0.206 0.794 35 H 0.209 0.791 36 H 0.214 0.786 37 H 0.076 0.924 38 H 0.078 0.922 Dipole moment (debyes) X Y Z Total from point charges 6.263 -9.228 18.938 21.977 hybrid contribution 1.772 1.199 1.080 2.396 sum 8.034 -8.029 20.017 23.015 Atomic orbital electron populations 1.22108 0.94031 1.01029 1.03499 1.20324 0.96849 0.95778 0.91372 1.22124 0.99174 0.95907 1.03508 1.21787 0.97980 0.96528 0.84789 1.55460 1.77387 1.31411 1.22083 1.02528 0.72570 0.74426 0.73025 1.93661 1.76103 1.63115 1.60101 1.93661 1.73225 1.39454 1.85676 1.32239 1.28238 0.99739 1.10781 1.21732 0.94516 0.94822 0.91317 1.21719 0.93686 0.97749 0.96497 1.22248 1.05455 0.86564 0.93488 1.26701 0.80656 0.66753 0.91058 2.00000 1.95442 1.86324 1.30833 1.99921 1.97500 1.59967 1.60451 1.99922 1.98921 1.82804 1.33977 1.99921 1.86512 1.98905 1.31669 1.99922 1.73458 1.86605 1.56073 1.21463 0.88849 1.01115 0.91716 1.22688 1.00385 1.00351 0.98244 1.18114 0.79632 0.83057 0.86083 1.90455 1.47331 1.32716 1.89489 1.90645 1.68144 1.73766 1.29500 0.87938 0.94224 0.94508 0.94651 0.94398 0.87750 0.90088 0.91976 0.73468 0.79836 0.79404 0.79131 0.78590 0.92371 0.92168 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 561. 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 -0.15 -2.71 8.01 37.16 0.30 -2.41 16 2 C -0.04 -0.71 0.53 -154.51 -0.08 -0.80 16 3 C -0.15 -2.64 8.00 37.16 0.30 -2.34 16 4 C 0.11 1.33 5.11 -4.04 -0.02 1.31 16 5 N -1.10 -10.81 5.33 -10.62 -0.06 -10.87 16 6 S 2.69 23.80 5.74 -107.50 -0.62 23.18 16 7 O -0.94 -10.70 17.28 -57.17 -0.99 -11.69 16 8 O -0.93 -9.87 16.76 -57.17 -0.96 -10.83 16 9 C -0.63 -3.97 5.95 -39.58 -0.24 -4.21 16 10 C -0.01 -0.02 9.52 -39.59 -0.38 -0.40 16 11 C -0.08 -0.13 10.05 -39.59 -0.40 -0.53 16 12 C -0.06 -0.27 8.62 -39.58 -0.34 -0.61 16 13 C 0.36 3.07 4.82 -39.59 -0.19 2.88 16 14 F -0.13 -2.30 16.66 2.25 0.04 -2.26 16 15 F -0.18 -2.55 15.32 2.25 0.03 -2.51 16 16 F -0.16 -2.44 15.30 2.25 0.03 -2.41 16 17 F -0.17 -2.49 15.31 2.25 0.03 -2.45 16 18 F -0.16 -2.47 15.32 2.25 0.03 -2.44 16 19 C -0.01 -0.10 8.10 -39.58 -0.32 -0.42 16 20 C -0.18 -3.79 4.85 -27.88 -0.14 -3.92 16 21 C 0.49 14.64 7.46 36.01 0.27 14.91 16 22 O -0.68 -21.01 12.24 -20.23 -0.25 -21.26 16 23 O -0.70 -24.01 18.00 -20.23 -0.36 -24.37 16 24 H 0.10 2.31 5.50 -51.93 -0.29 2.02 16 25 H 0.04 0.67 8.14 -51.93 -0.42 0.25 16 26 H 0.04 0.55 7.20 -51.93 -0.37 0.17 16 27 H 0.03 0.50 6.60 -51.93 -0.34 0.16 16 28 H 0.04 0.61 8.14 -51.93 -0.42 0.19 16 29 H 0.10 2.33 5.50 -51.93 -0.29 2.04 16 30 H 0.08 0.85 7.75 -51.93 -0.40 0.45 16 31 H 0.06 0.57 8.14 -51.93 -0.42 0.14 16 32 H 0.43 4.11 6.47 -34.47 -0.22 3.89 16 33 H 0.18 0.25 7.62 -52.48 -0.40 -0.15 16 34 H 0.19 -0.43 8.06 -52.48 -0.42 -0.86 16 35 H 0.19 0.59 7.40 -52.49 -0.39 0.20 16 36 H 0.20 1.57 6.96 -52.48 -0.37 1.20 16 37 H 0.06 1.16 8.14 -51.93 -0.42 0.73 16 38 H 0.06 1.21 8.14 -51.93 -0.42 0.79 16 LS Contribution 344.05 15.07 5.18 5.18 Total: -1.00 -43.33 344.05 -4.71 -48.04 By element: Atomic # 1 Polarization: 16.83 SS G_CDS: -5.60 Total: 11.23 kcal Atomic # 6 Polarization: 4.70 SS G_CDS: -1.24 Total: 3.46 kcal Atomic # 7 Polarization: -10.81 SS G_CDS: -0.06 Total: -10.87 kcal Atomic # 8 Polarization: -65.59 SS G_CDS: -2.56 Total: -68.15 kcal Atomic # 9 Polarization: -12.25 SS G_CDS: 0.18 Total: -12.08 kcal Atomic # 16 Polarization: 23.80 SS G_CDS: -0.62 Total: 23.18 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -43.33 -4.71 -48.04 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. REAL300008011697.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 247.285 kcal (2) G-P(sol) polarization free energy of solvation -43.330 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 203.955 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.712 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.042 kcal (6) G-S(sol) free energy of system = (1) + (5) 199.243 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.11 seconds