Wall clock time and date at job start Mon Jan 13 2020 20:06:19 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 1.21921 * 119.99911 * 2 1 4 4 C 1.50699 * 119.99916 * 179.72596 * 2 1 3 5 5 C 1.52995 * 109.47219 * 0.02562 * 4 2 1 6 6 H 1.09004 * 109.46979 * 55.00038 * 5 4 2 7 7 N 1.46495 * 109.47481 * 295.00013 * 5 4 2 8 8 S 1.65596 * 119.99980 * 126.12363 * 7 5 4 9 9 O 1.42110 * 106.39960 * 180.02562 * 8 7 5 10 10 O 1.42098 * 106.40750 * 312.98251 * 8 7 5 11 11 C 1.76202 * 107.21916 * 66.52549 * 8 7 5 12 12 C 1.38236 * 119.99579 * 264.32853 * 11 8 7 13 13 C 1.38238 * 119.99608 * 180.02562 * 12 11 8 14 14 C 1.38234 * 119.99998 * 359.97112 * 13 12 11 15 Xx 1.80997 * 119.99953 * 179.97438 * 14 13 12 16 15 F 8.60416 * 123.37024 * 194.72704 * 5 1 2 17 16 F 1.61000 * 89.99988 * 135.00288 * 15 14 13 18 17 F 1.60997 * 90.00353 * 315.00226 * 15 14 13 19 18 F 1.60998 * 90.00473 * 225.00227 * 15 14 13 20 19 F 1.60997 * 89.99868 * 45.00308 * 15 14 13 21 20 C 1.38234 * 120.00149 * 359.96126 * 14 13 12 22 21 C 1.38234 * 120.00117 * 359.85565 * 21 14 13 23 22 C 1.53002 * 109.47059 * 174.99748 * 5 4 2 24 23 C 1.52998 * 117.49701 * 117.00879 * 23 5 4 25 24 C 1.53001 * 117.50069 * 185.63238 * 23 5 4 26 25 H 1.09002 * 109.46731 * 120.00450 * 4 2 1 27 26 H 1.08997 * 109.47064 * 239.99952 * 4 2 1 28 27 H 0.97007 * 119.99726 * 306.12861 * 7 5 4 29 28 H 1.07999 * 120.00435 * 359.97153 * 12 11 8 30 29 H 1.08002 * 119.99967 * 179.97438 * 13 12 11 31 30 H 1.08000 * 120.00369 * 180.02562 * 21 14 13 32 31 H 1.07996 * 120.00370 * 179.97438 * 22 21 14 33 32 H 1.08997 * 115.55288 * 331.30486 * 23 5 4 34 33 H 1.08998 * 117.50417 * 214.97778 * 24 23 5 35 34 H 1.09002 * 117.49775 * 0.02562 * 24 23 5 36 35 H 1.08998 * 117.49686 * 359.97438 * 25 23 5 37 36 H 1.08997 * 117.49729 * 145.02234 * 25 23 5 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 1.9727 -1.3051 0.0062 5 6 0.9785 -2.4680 0.0112 6 1 0.2947 -2.3649 -0.8314 7 7 0.2170 -2.4542 1.2626 8 16 -1.4385 -2.4508 1.2243 9 8 -1.8711 -2.4362 2.5779 10 8 -1.8161 -1.4619 0.2764 11 6 -1.9480 -3.9999 0.5570 12 6 -2.2348 -4.1111 -0.7907 13 6 -2.6351 -5.3263 -1.3142 14 6 -2.7479 -6.4304 -0.4901 15 9 -3.7375 -9.4371 -1.7840 16 9 -2.1030 -8.7613 -0.3529 17 9 -4.4422 -7.2814 -1.9980 18 9 -4.2758 -8.2258 0.0671 19 9 -2.2694 -7.8169 -2.4179 20 6 -2.4597 -6.3195 0.8573 21 6 -2.0558 -5.1053 1.3801 22 6 1.7394 -3.7900 -0.1083 23 6 1.6372 -4.7719 1.0605 24 6 0.9136 -5.0697 -0.2543 25 1 2.5994 -1.3670 -0.8835 26 1 2.5994 -1.3586 0.8965 27 1 0.6826 -2.4470 2.1136 28 1 -2.1471 -3.2484 -1.4345 29 1 -2.8595 -5.4131 -2.3671 30 1 -2.5475 -7.1822 1.5011 31 1 -1.8311 -5.0185 2.4329 32 1 2.6883 -3.7397 -0.6423 33 1 2.5190 -5.3679 1.2958 34 1 1.0276 -4.4763 1.9144 35 1 -0.1717 -4.9699 -0.2648 36 1 1.3195 -5.8614 -0.8840 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 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 REAL300008190004.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 20:06:19 Heat of formation + Delta-G solvation = 244.615854 kcal Electronic energy + Delta-G solvation = -34716.792259 eV Core-core repulsion = 28918.964656 eV Total energy + Delta-G solvation = -5797.827603 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 13.41 seconds Orbital eigenvalues (eV) -43.50780 -43.46575 -42.86110 -42.63148 -42.53279 -40.53111 -38.59282 -36.99210 -36.65705 -35.49967 -33.69230 -32.39209 -32.04215 -31.96034 -29.47990 -24.16322 -23.90468 -23.62491 -22.50046 -20.25609 -19.76023 -18.42677 -17.72091 -17.14619 -16.67437 -16.09975 -15.88487 -15.51481 -15.29029 -14.80863 -14.69306 -14.39123 -14.27072 -14.09941 -13.90078 -13.57730 -13.49490 -13.36950 -13.27759 -13.21010 -12.99566 -12.75534 -12.70541 -12.55415 -12.45374 -12.31432 -12.28733 -12.12807 -11.87227 -11.70461 -11.60949 -11.48988 -11.43154 -11.21676 -11.08273 -10.95407 -10.66367 -10.47153 -10.41176 -10.26247 -10.01175 -9.89505 -9.25015 -7.45375 -7.36160 -6.94433 -4.17064 -3.80623 -2.52858 -0.51402 0.02165 0.43943 2.16699 3.17410 3.28481 3.49956 3.72522 3.78279 3.90388 4.07647 4.49644 4.54957 4.67612 4.76323 4.86428 4.89013 4.90875 4.95504 5.19893 5.31415 5.39435 5.49532 5.50442 5.54295 5.82963 5.99246 6.07597 6.14506 6.22052 6.61502 6.91040 6.95985 7.27835 10.69074 11.03995 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.017332 B = 0.003670 C = 0.003498 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1615.086780 B = 7627.511443 C = 8001.706083 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.663 6.663 2 C 0.480 3.520 3 O -0.710 6.710 4 C -0.191 4.191 5 C 0.204 3.796 6 H 0.096 0.904 7 N -1.080 6.080 8 S 2.682 3.318 9 O -0.960 6.960 10 O -0.869 6.869 11 C -0.674 4.674 12 C 0.034 3.966 13 C -0.131 4.131 14 C 0.408 3.592 15 F -0.014 7.014 16 F -0.237 7.237 17 F -0.223 7.223 18 F -0.124 7.124 19 F -0.178 7.178 20 C -0.131 4.131 21 C 0.031 3.969 22 C -0.162 4.162 23 C -0.173 4.173 24 C -0.199 4.199 25 H 0.069 0.931 26 H 0.064 0.936 27 H 0.415 0.585 28 H 0.197 0.803 29 H 0.188 0.812 30 H 0.185 0.815 31 H 0.188 0.812 32 H 0.114 0.886 33 H 0.093 0.907 34 H 0.095 0.905 35 H 0.083 0.917 36 H 0.094 0.906 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.801 -16.172 2.277 16.768 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 -0.577 6.577 2 C 0.314 3.686 3 O -0.628 6.628 4 C -0.233 4.233 5 C 0.097 3.903 6 H 0.113 0.887 7 N -0.841 5.841 8 S 2.761 3.239 9 O -0.950 6.950 10 O -0.858 6.858 11 C -0.751 4.751 12 C 0.016 3.984 13 C -0.149 4.149 14 C 0.401 3.599 15 F -0.014 7.014 16 F -0.234 7.234 17 F -0.220 7.220 18 F -0.123 7.123 19 F -0.177 7.177 20 C -0.149 4.149 21 C 0.013 3.987 22 C -0.182 4.182 23 C -0.211 4.211 24 C -0.236 4.236 25 H 0.088 0.912 26 H 0.083 0.917 27 H 0.250 0.750 28 H 0.214 0.786 29 H 0.205 0.795 30 H 0.202 0.798 31 H 0.205 0.795 32 H 0.132 0.868 33 H 0.111 0.889 34 H 0.113 0.887 35 H 0.102 0.898 36 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges -4.703 -15.211 2.331 16.091 hybrid contribution 0.293 -2.508 -0.483 2.571 sum -4.410 -17.719 1.849 18.353 Atomic orbital electron populations 1.90819 1.16210 1.90001 1.60648 1.18340 0.87030 0.86005 0.77203 1.90645 1.74338 1.34453 1.63339 1.23053 0.99193 0.99522 1.01531 1.20063 0.93781 0.91677 0.84755 0.88661 1.55227 1.24454 1.89877 1.14500 1.03186 0.73449 0.72777 0.74510 1.93585 1.80684 1.86230 1.34470 1.93815 1.80668 1.48906 1.62453 1.32706 1.12717 1.25823 1.03883 1.21447 0.89170 0.94152 0.93651 1.22027 1.01534 0.86535 1.04790 1.27128 0.98128 0.48602 0.86045 1.99966 1.62803 1.39523 1.99086 1.99926 1.31470 1.92369 1.99608 1.99928 1.97153 1.86925 1.38012 1.99955 1.55202 1.81287 1.75888 1.99916 1.69419 1.51998 1.96345 1.21975 1.01070 1.00845 0.91015 1.21240 0.90580 0.85784 1.01108 1.23099 1.01435 0.90785 1.02853 1.22910 1.02902 1.02925 0.92342 1.23181 0.98789 1.00219 1.01396 0.91244 0.91724 0.75007 0.78637 0.79517 0.79819 0.79479 0.86776 0.88892 0.88687 0.89825 0.88764 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 261. 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 -0.66 -20.36 13.05 -27.73 -0.36 -20.72 16 2 C 0.48 14.13 7.92 36.01 0.29 14.42 16 3 O -0.71 -24.38 18.00 -20.23 -0.36 -24.74 16 4 C -0.19 -3.99 5.41 -27.89 -0.15 -4.14 16 5 C 0.20 3.22 2.27 -67.93 -0.15 3.07 16 6 H 0.10 1.55 7.34 -51.93 -0.38 1.17 16 7 N -1.08 -15.84 3.28 -4.89 -0.02 -15.86 16 8 S 2.68 39.50 5.55 -107.50 -0.60 38.90 16 9 O -0.96 -15.21 17.44 -57.17 -1.00 -16.21 16 10 O -0.87 -17.26 13.47 -66.84 -0.90 -18.16 16 11 C -0.67 -6.60 4.24 -39.58 -0.17 -6.77 16 12 C 0.03 0.30 8.23 -39.58 -0.33 -0.03 16 13 C -0.13 -1.14 8.41 -39.58 -0.33 -1.47 16 14 C 0.41 4.19 4.82 -39.58 -0.19 4.00 16 15 F -0.01 -0.23 16.66 2.25 0.04 -0.19 16 16 F -0.24 -3.60 15.31 2.25 0.03 -3.56 16 17 F -0.22 -3.43 15.32 2.25 0.03 -3.40 16 18 F -0.12 -1.77 15.31 2.25 0.03 -1.73 16 19 F -0.18 -2.74 15.31 2.25 0.03 -2.71 16 20 C -0.13 -1.03 8.62 -39.58 -0.34 -1.37 16 21 C 0.03 0.23 8.88 -39.58 -0.35 -0.12 16 22 C -0.16 -1.89 5.74 -90.62 -0.52 -2.41 16 23 C -0.17 -1.66 9.81 -26.73 -0.26 -1.92 16 24 C -0.20 -1.97 10.23 -26.73 -0.27 -2.24 16 25 H 0.07 1.36 8.14 -51.93 -0.42 0.93 16 26 H 0.06 1.26 8.14 -51.93 -0.42 0.84 16 27 H 0.41 5.29 8.34 -34.47 -0.29 5.00 16 28 H 0.20 1.54 7.50 -52.49 -0.39 1.14 16 29 H 0.19 1.40 7.40 -52.49 -0.39 1.02 16 30 H 0.18 1.14 7.40 -52.49 -0.39 0.75 16 31 H 0.19 0.89 7.76 -52.49 -0.41 0.48 16 32 H 0.11 1.29 8.07 -51.93 -0.42 0.87 16 33 H 0.09 0.80 8.14 -51.93 -0.42 0.38 16 34 H 0.09 0.80 6.57 -51.93 -0.34 0.46 16 35 H 0.08 0.77 3.12 -51.93 -0.16 0.60 16 36 H 0.09 0.90 8.14 -51.93 -0.42 0.48 16 LS Contribution 329.31 15.07 4.96 4.96 Total: -1.00 -42.54 329.31 -5.74 -48.28 By element: Atomic # 1 Polarization: 18.99 SS G_CDS: -4.86 Total: 14.13 kcal Atomic # 6 Polarization: 3.79 SS G_CDS: -2.79 Total: 1.00 kcal Atomic # 7 Polarization: -15.84 SS G_CDS: -0.02 Total: -15.86 kcal Atomic # 8 Polarization: -77.21 SS G_CDS: -2.62 Total: -79.83 kcal Atomic # 9 Polarization: -11.77 SS G_CDS: 0.18 Total: -11.59 kcal Atomic # 16 Polarization: 39.50 SS G_CDS: -0.60 Total: 38.90 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -42.54 -5.74 -48.28 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. REAL300008190004.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 292.901 kcal (2) G-P(sol) polarization free energy of solvation -42.542 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 250.358 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.742 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.285 kcal (6) G-S(sol) free energy of system = (1) + (5) 244.616 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.41 seconds