Wall clock time and date at job start Mon Jan 13 2020 22:04:26 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 H 1.09002 * 109.50193 * 19.99504 * 4 2 1 6 6 C 1.53049 * 109.49650 * 259.93662 * 4 2 1 7 7 C 1.53036 * 109.53690 * 178.68296 * 6 4 2 8 8 C 1.53185 * 109.31760 * 61.36376 * 7 6 4 9 9 N 1.46925 * 108.77456 * 305.36367 * 8 7 6 10 10 S 1.65608 * 120.63273 * 233.60989 * 9 8 7 11 11 O 1.42096 * 106.40001 * 203.53968 * 10 9 8 12 12 O 1.42096 * 106.39676 * 336.45879 * 10 9 8 13 13 C 1.76198 * 107.21724 * 89.99922 * 10 9 8 14 14 C 1.38236 * 119.99663 * 270.27455 * 13 10 9 15 15 C 1.38235 * 119.99906 * 180.02562 * 14 13 10 16 16 C 1.38243 * 120.00022 * 359.97438 * 15 14 13 17 Xx 1.80992 * 120.00279 * 179.97438 * 16 15 14 18 17 F 9.59173 * 73.97956 * 201.19172 * 2 1 3 19 18 F 1.60999 * 90.00203 * 135.00190 * 17 16 15 20 19 F 1.60999 * 90.00294 * 315.00270 * 17 16 15 21 20 F 1.60996 * 90.00199 * 225.00315 * 17 16 15 22 21 F 1.61006 * 89.99747 * 45.00376 * 17 16 15 23 22 C 1.38238 * 119.99888 * 359.96110 * 16 15 14 24 23 C 1.38236 * 119.99892 * 89.99906 * 13 10 9 25 24 C 1.46937 * 118.76624 * 53.58656 * 9 8 7 26 25 H 1.09000 * 109.45299 * 298.70095 * 6 4 2 27 26 H 1.08991 * 109.46026 * 58.65661 * 6 4 2 28 27 H 1.09000 * 109.49567 * 181.31400 * 7 6 4 29 28 H 1.09003 * 109.49688 * 301.40527 * 7 6 4 30 29 H 1.09004 * 109.59259 * 65.14704 * 8 7 6 31 30 H 1.09000 * 109.59135 * 185.57892 * 8 7 6 32 31 H 1.07999 * 120.00169 * 359.97438 * 14 13 10 33 32 H 1.08001 * 120.00578 * 179.97438 * 15 14 13 34 33 H 1.07995 * 120.00485 * 180.02562 * 23 16 15 35 34 H 1.07998 * 119.99891 * 0.20975 * 24 13 10 36 35 H 1.08992 * 109.58835 * 186.60423 * 25 9 8 37 36 H 1.09005 * 109.58608 * 66.17627 * 25 9 8 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 1 1.3186 -2.1046 -0.3414 6 6 2.4466 -1.6146 1.4281 7 6 3.1836 -2.9557 1.4414 8 6 4.4123 -2.8677 0.5309 9 7 3.9815 -2.4292 -0.8036 10 16 4.3829 -3.3056 -2.1502 11 8 4.3326 -2.4027 -3.2462 12 8 5.5430 -4.0529 -1.8114 13 6 3.0944 -4.4785 -2.4122 14 6 3.1660 -5.7270 -1.8231 15 6 2.1554 -6.6474 -2.0291 16 6 1.0729 -6.3191 -2.8238 17 9 -1.4279 -8.5958 -3.3327 18 9 -1.3488 -6.3759 -2.8380 19 9 0.8487 -8.6730 -3.3502 20 9 -0.2491 -7.1732 -4.6653 21 9 -0.2510 -7.8756 -1.5228 22 6 1.0007 -5.0701 -3.4118 23 6 2.0092 -4.1481 -3.2023 24 6 3.1874 -1.1985 -0.9213 25 1 3.1199 -0.8268 1.7660 26 1 1.5856 -1.6667 2.0944 27 1 3.5003 -3.1866 2.4585 28 1 2.5184 -3.7400 1.0801 29 1 5.1205 -2.1476 0.9411 30 1 4.8846 -3.8474 0.4587 31 1 4.0119 -5.9836 -1.2027 32 1 2.2114 -7.6230 -1.5693 33 1 0.1549 -4.8134 -4.0323 34 1 1.9528 -3.1723 -3.6616 35 1 2.8521 -1.0771 -1.9513 36 1 3.7952 -0.3421 -0.6294 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. 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 REAL300007710187.mol2 37 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 22:04:26 Heat of formation + Delta-G solvation = 206.488844 kcal Electronic energy + Delta-G solvation = -34183.825439 eV Core-core repulsion = 28384.344525 eV Total energy + Delta-G solvation = -5799.480914 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 22.00 seconds Orbital eigenvalues (eV) -43.96075 -43.62815 -42.81489 -42.70036 -42.07180 -40.43895 -38.74626 -37.69175 -36.56720 -36.22384 -32.47327 -32.36540 -32.22594 -32.13639 -30.70580 -24.48671 -24.12343 -23.74487 -23.54803 -20.77572 -19.53317 -18.60448 -17.83821 -17.46806 -16.88019 -15.99950 -15.79612 -15.61831 -14.86448 -14.76358 -14.62315 -14.46944 -14.42078 -14.25986 -14.11629 -13.98603 -13.93137 -13.70510 -13.50872 -13.07343 -13.04031 -12.81998 -12.75328 -12.64669 -12.63735 -12.55630 -12.41776 -12.34257 -12.26935 -12.14076 -12.07122 -11.99560 -11.81678 -11.52551 -11.07724 -10.88968 -10.81785 -10.53094 -10.49388 -10.36652 -10.01963 -9.98094 -9.01903 -7.77486 -7.65406 -7.15080 -4.49462 -3.57818 -2.64554 -0.62133 -0.04391 -0.03243 2.05027 2.61752 3.23347 3.31721 3.39112 3.55177 3.95972 4.23190 4.41641 4.46045 4.58397 4.75965 4.76923 4.99203 5.01322 5.07880 5.19710 5.32752 5.42167 5.52843 5.69773 5.88391 5.98443 6.00755 6.20130 6.25031 6.40302 6.53591 6.75580 6.78871 6.92095 10.42228 10.78996 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.011617 B = 0.003940 C = 0.003460 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2409.775296 B = 7105.487433 C = 8089.720342 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.695 6.695 2 C 0.499 3.501 3 O -0.692 6.692 4 C -0.169 4.169 5 H 0.063 0.937 6 C -0.097 4.097 7 C -0.135 4.135 8 C 0.119 3.881 9 N -0.985 5.985 10 S 2.688 3.312 11 O -0.935 6.935 12 O -0.945 6.945 13 C -0.667 4.667 14 C 0.027 3.973 15 C -0.128 4.128 16 C 0.368 3.632 17 F -0.105 7.105 18 F -0.175 7.175 19 F -0.061 7.061 20 F -0.291 7.291 21 F -0.099 7.099 22 C -0.116 4.116 23 C 0.033 3.967 24 C 0.137 3.863 25 H 0.066 0.934 26 H 0.061 0.939 27 H 0.073 0.927 28 H 0.061 0.939 29 H 0.081 0.919 30 H 0.086 0.914 31 H 0.190 0.810 32 H 0.184 0.816 33 H 0.190 0.810 34 H 0.190 0.810 35 H 0.085 0.915 36 H 0.093 0.907 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.520 -15.645 -1.647 18.925 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 -0.611 6.611 2 C 0.333 3.667 3 O -0.608 6.608 4 C -0.191 4.191 5 H 0.081 0.919 6 C -0.135 4.135 7 C -0.174 4.174 8 C -0.005 4.005 9 N -0.825 5.825 10 S 2.772 3.228 11 O -0.925 6.925 12 O -0.935 6.935 13 C -0.748 4.748 14 C 0.008 3.992 15 C -0.147 4.147 16 C 0.359 3.641 17 F -0.105 7.105 18 F -0.173 7.173 19 F -0.060 7.060 20 F -0.286 7.286 21 F -0.097 7.097 22 C -0.135 4.135 23 C 0.014 3.986 24 C 0.013 3.987 25 H 0.085 0.915 26 H 0.080 0.920 27 H 0.092 0.908 28 H 0.080 0.920 29 H 0.100 0.900 30 H 0.104 0.896 31 H 0.207 0.793 32 H 0.201 0.799 33 H 0.207 0.793 34 H 0.207 0.793 35 H 0.103 0.897 36 H 0.111 0.889 Dipole moment (debyes) X Y Z Total from point charges 11.005 -15.214 -2.194 18.904 hybrid contribution -1.701 -1.657 -0.087 2.376 sum 9.304 -16.871 -2.282 19.401 Atomic orbital electron populations 1.90661 1.17989 1.90236 1.62217 1.18023 0.86133 0.85907 0.76634 1.90644 1.73895 1.34160 1.62073 1.22771 0.96743 1.04471 0.95143 0.91859 1.21219 0.99742 0.95632 0.96878 1.21976 0.96956 0.99195 0.99265 1.21556 0.96965 1.00481 0.81539 1.57802 1.68566 1.35746 1.20428 1.02629 0.73578 0.73052 0.73554 1.93643 1.86119 1.61516 1.51225 1.93600 1.43242 1.72747 1.83891 1.32260 1.19859 1.14562 1.08071 1.21189 0.94875 0.88495 0.94619 1.21900 0.88548 1.04947 0.99261 1.27474 0.66911 0.71652 0.98077 1.99974 1.81685 1.30420 1.98418 1.99919 1.82699 1.52010 1.82629 1.99930 1.61034 1.82059 1.62946 1.99938 1.96137 1.56852 1.75692 1.99942 1.64872 1.94400 1.50495 1.22154 1.02410 0.88000 1.00908 1.21381 0.87103 0.98406 0.91682 1.21573 0.92412 0.83972 1.00705 0.91508 0.91994 0.90834 0.91975 0.90026 0.89558 0.79328 0.79864 0.79276 0.79291 0.89689 0.88894 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 452. 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 -0.70 -23.45 18.00 -20.23 -0.36 -23.81 16 2 C 0.50 14.76 6.99 36.00 0.25 15.02 16 3 O -0.69 -22.41 17.19 -20.23 -0.35 -22.75 16 4 C -0.17 -3.52 2.73 -91.65 -0.25 -3.77 16 5 H 0.06 1.26 8.14 -51.93 -0.42 0.83 16 6 C -0.10 -1.68 5.15 -26.69 -0.14 -1.82 16 7 C -0.13 -1.56 6.08 -26.62 -0.16 -1.72 16 8 C 0.12 1.24 6.38 -3.71 -0.02 1.22 16 9 N -0.98 -12.38 3.29 -113.52 -0.37 -12.75 16 10 S 2.69 29.60 5.69 -107.50 -0.61 28.99 16 11 O -0.93 -12.91 15.99 -57.17 -0.91 -13.83 16 12 O -0.94 -10.79 16.00 -57.17 -0.92 -11.70 16 13 C -0.67 -5.75 5.97 -39.58 -0.24 -5.99 16 14 C 0.03 0.17 9.52 -39.58 -0.38 -0.21 16 15 C -0.13 -0.90 8.62 -39.58 -0.34 -1.24 16 16 C 0.37 3.85 4.82 -39.58 -0.19 3.66 16 17 F -0.11 -1.91 16.66 2.25 0.04 -1.87 16 18 F -0.18 -3.01 15.31 2.25 0.03 -2.97 16 19 F -0.06 -0.82 15.32 2.25 0.03 -0.79 16 20 F -0.29 -5.00 15.32 2.25 0.03 -4.96 16 21 F -0.10 -1.39 15.31 2.25 0.03 -1.36 16 22 C -0.12 -1.12 8.62 -39.58 -0.34 -1.46 16 23 C 0.03 0.29 9.52 -39.58 -0.38 -0.09 16 24 C 0.14 2.37 5.47 -3.71 -0.02 2.35 16 25 H 0.07 1.20 8.14 -51.93 -0.42 0.78 16 26 H 0.06 1.14 8.14 -51.93 -0.42 0.72 16 27 H 0.07 0.68 8.14 -51.93 -0.42 0.26 16 28 H 0.06 0.66 8.14 -51.93 -0.42 0.24 16 29 H 0.08 0.82 8.14 -51.93 -0.42 0.39 16 30 H 0.09 0.63 7.13 -51.93 -0.37 0.26 16 31 H 0.19 0.58 7.62 -52.49 -0.40 0.18 16 32 H 0.18 0.83 7.40 -52.49 -0.39 0.44 16 33 H 0.19 1.76 7.40 -52.49 -0.39 1.37 16 34 H 0.19 1.43 7.62 -52.49 -0.40 1.03 16 35 H 0.08 1.43 7.12 -51.93 -0.37 1.06 16 36 H 0.09 1.75 7.71 -51.93 -0.40 1.35 16 LS Contribution 334.79 15.07 5.05 5.05 Total: -1.00 -42.14 334.79 -5.76 -47.90 By element: Atomic # 1 Polarization: 14.16 SS G_CDS: -5.25 Total: 8.91 kcal Atomic # 6 Polarization: 8.16 SS G_CDS: -2.20 Total: 5.95 kcal Atomic # 7 Polarization: -12.38 SS G_CDS: -0.37 Total: -12.75 kcal Atomic # 8 Polarization: -69.56 SS G_CDS: -2.54 Total: -72.10 kcal Atomic # 9 Polarization: -12.13 SS G_CDS: 0.18 Total: -11.95 kcal Atomic # 16 Polarization: 29.60 SS G_CDS: -0.61 Total: 28.99 kcal Total LS contribution 5.05 Total: 5.05 kcal Total: -42.14 -5.76 -47.90 kcal The number of atoms in the molecule is 36 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. REAL300007710187.mol2 37 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 254.391 kcal (2) G-P(sol) polarization free energy of solvation -42.139 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 212.252 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.764 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.902 kcal (6) G-S(sol) free energy of system = (1) + (5) 206.489 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.00 seconds