Wall clock time and date at job start Mon Jan 13 2020 19:57:49 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.54335 * 109.88222 * 272.19102 * 4 2 1 6 6 C 1.55156 * 102.94246 * 141.60783 * 5 4 2 7 7 C 1.54910 * 101.58201 * 324.49685 * 6 5 4 8 8 N 1.47022 * 109.88458 * 29.99475 * 4 2 1 9 9 S 1.65603 * 125.64575 * 61.62321 * 8 4 2 10 10 O 1.42102 * 106.39864 * 23.54187 * 9 8 4 11 11 O 1.42097 * 106.40209 * 156.46312 * 9 8 4 12 12 C 1.76199 * 107.21954 * 270.00404 * 9 8 4 13 13 C 1.38214 * 119.99966 * 270.27417 * 12 9 8 14 14 C 1.38247 * 120.00357 * 179.97438 * 13 12 9 15 15 C 1.38216 * 119.99848 * 359.97438 * 14 13 12 16 16 C 1.38253 * 120.00237 * 359.97438 * 15 14 13 17 Xx 1.81002 * 120.00545 * 179.97438 * 16 15 14 18 17 F 6.03299 * 54.08576 * 322.77416 * 2 1 3 19 18 F 1.61002 * 89.99668 * 315.00188 * 17 16 15 20 19 F 1.61000 * 89.99952 * 134.99705 * 17 16 15 21 20 F 1.61002 * 89.99630 * 44.99770 * 17 16 15 22 21 F 1.60996 * 90.00029 * 225.00065 * 17 16 15 23 22 C 1.38213 * 119.99705 * 359.81377 * 16 15 14 24 23 H 1.09003 * 109.87946 * 151.01508 * 4 2 1 25 24 H 1.09001 * 110.71839 * 259.97300 * 5 4 2 26 25 H 1.09003 * 110.71275 * 23.24368 * 5 4 2 27 26 H 1.08997 * 111.00713 * 82.57095 * 6 5 4 28 27 H 1.09002 * 111.00064 * 206.42742 * 6 5 4 29 28 H 1.09000 * 110.36313 * 155.84674 * 7 6 5 30 29 H 1.08995 * 110.37004 * 278.17403 * 7 6 5 31 30 H 1.08001 * 119.99713 * 359.97367 * 13 12 9 32 31 H 1.08001 * 120.00687 * 179.97438 * 14 13 12 33 32 H 1.08008 * 120.00014 * 179.97438 * 15 14 13 34 33 H 1.08001 * 120.00478 * 180.02562 * 23 16 15 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 2.1872 -1.7804 1.4587 6 6 1.9936 -3.3163 1.3538 7 6 0.8819 -3.4169 0.2797 8 7 1.1860 -2.3400 -0.6802 9 16 0.7181 -2.3022 -2.2683 10 8 1.6342 -1.4453 -2.9361 11 8 0.4943 -3.6517 -2.6529 12 6 -0.8496 -1.5003 -2.3313 13 6 -2.0102 -2.2417 -2.2147 14 6 -3.2402 -1.6126 -2.2635 15 6 -3.3094 -0.2420 -2.4285 16 6 -2.1485 0.4998 -2.5441 17 9 -2.3196 3.8906 -2.9559 18 9 -3.4003 2.1032 -3.8594 19 9 -1.0777 2.4857 -1.6621 20 9 -3.3512 2.3785 -1.5998 21 9 -1.1268 2.2104 -3.9218 22 6 -0.9187 -0.1287 -2.4908 23 1 2.9347 -1.1799 -0.4912 24 1 3.1951 -1.5410 1.7980 25 1 1.4415 -1.3420 2.1219 26 1 2.9083 -3.8033 1.0161 27 1 1.6582 -3.7335 2.3033 28 1 0.9191 -4.3875 -0.2149 29 1 -0.0973 -3.2574 0.7310 30 1 -1.9561 -3.3126 -2.0854 31 1 -4.1472 -2.1919 -2.1728 32 1 -4.2704 0.2495 -2.4671 33 1 -0.0117 0.4507 -2.5807 RHF calculation, no. of doubly occupied orbitals= 63 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 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 REAL300007562066.mol2 34 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 19:57:49 Heat of formation + Delta-G solvation = 214.430360 kcal Electronic energy + Delta-G solvation = -33370.132663 eV Core-core repulsion = 27726.533738 eV Total energy + Delta-G solvation = -5643.598925 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 26.17 seconds Orbital eigenvalues (eV) -42.75567 -42.36511 -42.21310 -42.04719 -41.83641 -39.85539 -38.70097 -37.25661 -36.22482 -35.82524 -32.55130 -31.98626 -31.39148 -30.65673 -28.72782 -23.89579 -22.97926 -22.72556 -21.12257 -19.49303 -18.37355 -17.88461 -17.05938 -16.48068 -16.31385 -15.71069 -14.99312 -14.69324 -14.12615 -14.02799 -13.79231 -13.75448 -13.42953 -13.25482 -13.04399 -12.95202 -12.90133 -12.74145 -12.64666 -12.49060 -12.32578 -12.26690 -12.09945 -12.09081 -12.00919 -11.97837 -11.85569 -11.84084 -11.62595 -11.46062 -11.23853 -11.09779 -10.95517 -10.63057 -10.42084 -10.19506 -9.95485 -9.66159 -9.45933 -9.07766 -7.91807 -7.76154 -7.17149 -3.40574 -2.91781 -1.95278 0.03927 0.44929 0.54908 2.64805 3.05140 3.75645 3.86219 3.93322 4.32803 4.40084 4.53792 4.65353 4.69466 5.07624 5.13883 5.18506 5.34673 5.39989 5.45184 5.58464 5.63506 5.76097 5.86039 5.87019 6.10443 6.19707 6.25405 6.30939 6.53256 6.67398 6.81903 10.21242 10.59520 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.014866 B = 0.005640 C = 0.004916 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1883.012967 B = 4962.920334 C = 5693.890635 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.478 3.522 3 O -0.674 6.674 4 C 0.073 3.927 5 C -0.104 4.104 6 C -0.126 4.126 7 C 0.117 3.883 8 N -0.974 5.974 9 S 2.714 3.286 10 O -0.936 6.936 11 O -0.951 6.951 12 C -0.614 4.614 13 C -0.008 4.008 14 C -0.098 4.098 15 C -0.057 4.057 16 C 0.346 3.654 17 F -0.160 7.160 18 F -0.213 7.213 19 F -0.055 7.055 20 F -0.188 7.188 21 F -0.176 7.176 22 C 0.048 3.952 23 H 0.078 0.922 24 H 0.075 0.925 25 H 0.075 0.925 26 H 0.073 0.927 27 H 0.079 0.921 28 H 0.079 0.921 29 H 0.068 0.932 30 H 0.172 0.828 31 H 0.178 0.822 32 H 0.181 0.819 33 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.600 -15.181 -0.438 16.187 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 -0.600 6.600 2 C 0.311 3.689 3 O -0.588 6.588 4 C -0.034 4.034 5 C -0.143 4.143 6 C -0.165 4.165 7 C -0.008 4.008 8 N -0.815 5.815 9 S 2.799 3.201 10 O -0.927 6.927 11 O -0.941 6.941 12 C -0.695 4.695 13 C -0.027 4.027 14 C -0.116 4.116 15 C -0.075 4.075 16 C 0.339 3.661 17 F -0.160 7.160 18 F -0.211 7.211 19 F -0.053 7.053 20 F -0.186 7.186 21 F -0.174 7.174 22 C 0.029 3.971 23 H 0.096 0.904 24 H 0.094 0.906 25 H 0.094 0.906 26 H 0.092 0.908 27 H 0.098 0.902 28 H 0.097 0.903 29 H 0.086 0.914 30 H 0.190 0.810 31 H 0.195 0.805 32 H 0.198 0.802 33 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges -5.410 -15.106 -1.241 16.094 hybrid contribution -0.557 1.725 0.350 1.847 sum -5.966 -13.381 -0.891 14.678 Atomic orbital electron populations 1.90641 1.17026 1.90081 1.62296 1.18529 0.86778 0.86098 0.77497 1.90735 1.73957 1.33409 1.60654 1.23102 0.95560 0.91820 0.92937 1.22369 1.02279 0.94155 0.95540 1.22741 0.98461 0.97026 0.98315 1.22065 0.99168 0.89285 0.90255 1.58147 1.65722 1.29916 1.27717 1.01613 0.73102 0.73288 0.72068 1.93634 1.59347 1.67956 1.71731 1.93579 1.86271 1.33065 1.81228 1.31831 1.24642 0.98357 1.14707 1.21396 0.90577 1.01800 0.88934 1.21387 0.99922 0.88280 1.02032 1.21926 0.99323 0.91252 0.95018 1.26588 0.94550 0.34662 1.10305 1.99996 1.23946 1.92284 1.99786 1.99916 1.29895 1.96390 1.94851 1.99936 1.19418 1.94230 1.91754 1.99919 1.26725 1.97934 1.94017 1.99920 1.32886 1.91562 1.93062 1.21064 0.98288 0.90694 0.87068 0.90356 0.90602 0.90588 0.90825 0.90230 0.90254 0.91370 0.81041 0.80503 0.80180 0.79862 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 663. 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 -0.68 -19.10 14.11 -20.23 -0.29 -19.38 16 2 C 0.48 13.30 6.73 36.00 0.24 13.54 16 3 O -0.67 -22.14 18.00 -20.23 -0.36 -22.50 16 4 C 0.07 1.56 3.31 -68.10 -0.23 1.34 16 5 C -0.10 -1.77 6.47 -24.89 -0.16 -1.93 16 6 C -0.13 -1.56 7.08 -24.58 -0.17 -1.74 16 7 C 0.12 1.57 7.10 -2.53 -0.02 1.56 16 8 N -0.97 -17.35 3.09 -105.63 -0.33 -17.67 16 9 S 2.71 47.55 5.62 -107.50 -0.60 46.94 16 10 O -0.94 -19.79 16.86 -57.17 -0.96 -20.75 16 11 O -0.95 -15.14 16.61 -57.17 -0.95 -16.09 16 12 C -0.61 -10.06 5.14 -39.58 -0.20 -10.26 16 13 C -0.01 -0.09 9.52 -39.59 -0.38 -0.47 16 14 C -0.10 -0.91 10.05 -39.59 -0.40 -1.30 16 15 C -0.06 -0.75 8.62 -39.58 -0.34 -1.10 16 16 C 0.35 6.56 4.82 -39.58 -0.19 6.36 16 17 F -0.16 -4.22 16.66 2.25 0.04 -4.18 16 18 F -0.21 -4.66 15.31 2.25 0.03 -4.63 16 19 F -0.05 -1.51 15.31 2.25 0.03 -1.48 16 20 F -0.19 -4.39 15.32 2.25 0.03 -4.36 16 21 F -0.18 -4.29 15.31 2.25 0.03 -4.26 16 22 C 0.05 0.95 5.63 -39.58 -0.22 0.72 16 23 H 0.08 1.70 8.14 -51.93 -0.42 1.27 16 24 H 0.08 1.17 8.14 -51.93 -0.42 0.75 16 25 H 0.08 1.39 7.84 -51.93 -0.41 0.98 16 26 H 0.07 0.81 8.14 -51.93 -0.42 0.39 16 27 H 0.08 0.78 8.14 -51.93 -0.42 0.36 16 28 H 0.08 0.87 7.78 -51.93 -0.40 0.46 16 29 H 0.07 0.85 8.14 -51.93 -0.42 0.43 16 30 H 0.17 1.29 7.62 -52.49 -0.40 0.89 16 31 H 0.18 0.70 8.06 -52.49 -0.42 0.27 16 32 H 0.18 1.98 7.40 -52.48 -0.39 1.60 16 33 H 0.18 4.24 6.93 -52.49 -0.36 3.88 16 LS Contribution 313.01 15.07 4.72 4.72 Total: -1.00 -40.48 313.01 -5.17 -45.65 By element: Atomic # 1 Polarization: 15.78 SS G_CDS: -4.50 Total: 11.28 kcal Atomic # 6 Polarization: 8.79 SS G_CDS: -2.07 Total: 6.72 kcal Atomic # 7 Polarization: -17.35 SS G_CDS: -0.33 Total: -17.67 kcal Atomic # 8 Polarization: -76.17 SS G_CDS: -2.56 Total: -78.73 kcal Atomic # 9 Polarization: -19.08 SS G_CDS: 0.18 Total: -18.90 kcal Atomic # 16 Polarization: 47.55 SS G_CDS: -0.60 Total: 46.94 kcal Total LS contribution 4.72 Total: 4.72 kcal Total: -40.48 -5.17 -45.65 kcal The number of atoms in the molecule is 33 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. REAL300007562066.mol2 34 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 260.077 kcal (2) G-P(sol) polarization free energy of solvation -40.476 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 219.601 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.171 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.647 kcal (6) G-S(sol) free energy of system = (1) + (5) 214.430 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.17 seconds