Wall clock time and date at job start Tue Jan 14 2020 13:06:24 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 1.21922 * 1 3 3 O 1.21917 * 120.00235 * 2 1 4 4 C 1.50698 * 119.99871 * 179.72333 * 2 1 3 5 5 C 1.53004 * 109.47519 * 359.97438 * 4 2 1 6 6 N 1.46498 * 109.47174 * 180.02562 * 5 4 2 7 7 C 1.34775 * 119.99857 * 180.02562 * 6 5 4 8 8 O 1.21586 * 119.99788 * 359.97438 * 7 6 5 9 9 N 1.34773 * 120.00055 * 179.97438 * 7 6 5 10 10 C 1.39947 * 119.99843 * 175.36121 * 9 7 6 11 11 C 1.38838 * 120.07036 * 35.35009 * 10 9 7 12 12 C 1.38135 * 119.93509 * 179.97438 * 11 10 9 13 13 C 1.38264 * 120.06350 * 0.02562 * 12 11 10 14 14 C 1.38299 * 120.14186 * 359.97438 * 13 12 11 15 Xx 1.81006 * 119.96541 * 179.97438 * 14 13 12 16 15 F 8.83839 * 152.99057 * 139.17493 * 6 1 2 17 16 F 1.61004 * 89.99973 * 314.99936 * 15 14 13 18 17 F 1.60997 * 89.99841 * 134.99723 * 15 14 13 19 18 F 1.61003 * 89.99821 * 44.99675 * 15 14 13 20 19 F 1.60997 * 89.99994 * 224.99891 * 15 14 13 21 20 C 1.38095 * 120.07095 * 359.69914 * 14 13 12 22 21 H 1.09005 * 109.47237 * 120.00119 * 4 2 1 23 22 H 1.08999 * 109.47265 * 239.99861 * 4 2 1 24 23 H 1.08994 * 109.46871 * 299.99922 * 5 4 2 25 24 H 1.09003 * 109.46724 * 60.00225 * 5 4 2 26 25 H 0.96995 * 120.00064 * 359.97438 * 6 5 4 27 26 H 0.96996 * 120.00533 * 355.36745 * 9 7 6 28 27 H 1.08003 * 120.03856 * 359.95450 * 11 10 9 29 28 H 1.07997 * 119.97037 * 180.02562 * 12 11 10 30 29 H 1.08001 * 119.92560 * 179.97438 * 13 12 11 31 30 H 1.07996 * 120.03265 * 180.02562 * 21 14 13 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 1.0558 0.0000 4 6 1.9727 -1.3051 0.0063 5 6 0.9785 -2.4681 0.0126 6 7 1.7110 -3.7367 0.0193 7 6 1.0371 -4.9039 0.0251 8 8 -0.1787 -4.9039 0.0251 9 7 1.7110 -6.0711 0.0307 10 6 1.0147 -7.2805 0.1347 11 6 -0.2275 -7.4223 -0.4691 12 6 -0.9121 -8.6175 -0.3651 13 6 -0.3617 -9.6719 0.3398 14 6 0.8754 -9.5340 0.9424 15 9 2.2277 -12.1471 2.6869 16 9 0.1707 -11.1774 2.5768 17 9 3.0114 -10.6571 1.1526 18 9 1.1794 -11.9225 0.6764 19 9 2.0027 -9.9120 3.0530 20 6 1.5678 -8.3439 0.8364 21 1 2.5994 -1.3672 -0.8834 22 1 2.5994 -1.3586 0.8965 23 1 0.3522 -2.4058 0.9025 24 1 0.3515 -2.4148 -0.8775 25 1 2.6810 -3.7367 0.0189 26 1 2.6786 -6.0729 -0.0371 27 1 -0.6583 -6.5988 -1.0193 28 1 -1.8782 -8.7285 -0.8349 29 1 -0.8991 -10.6053 0.4200 30 1 2.5340 -8.2369 1.3069 RHF calculation, no. of doubly occupied orbitals= 57 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). 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 REAL300013493688.mol2 31 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:06:24 Heat of formation + Delta-G solvation = 244.511937 kcal Electronic energy + Delta-G solvation = -25972.315809 eV Core-core repulsion = 20777.889113 eV Total energy + Delta-G solvation = -5194.426696 eV No. of doubly occupied orbitals = 57 Molecular weight (most abundant/longest-lived isotopes) = 301.075 amu Computer time = 16.96 seconds Orbital eigenvalues (eV) -43.13696 -43.01682 -42.89476 -42.82745 -42.55758 -41.43789 -39.60028 -37.35918 -35.61868 -34.96211 -32.38736 -31.98715 -31.03530 -29.34023 -24.30826 -23.71665 -22.50447 -21.14600 -19.22481 -18.22231 -17.43252 -17.27931 -16.47352 -15.71240 -15.41940 -14.94074 -14.72495 -14.38066 -14.24373 -14.04821 -13.91733 -13.53050 -13.50893 -13.27100 -13.16778 -13.07053 -12.94877 -12.91467 -12.90419 -12.59553 -12.57399 -12.47713 -12.43563 -12.34266 -11.36158 -11.14676 -10.93361 -10.67299 -10.65518 -10.58798 -10.27935 -10.11105 -9.35261 -8.89860 -7.79036 -7.66712 -7.27256 -4.06894 -3.57551 -2.57172 -0.08822 -0.00180 1.98695 2.35460 2.86913 3.36107 3.62843 3.74956 3.89762 4.16120 4.25803 4.62331 4.94274 5.18545 5.20916 5.26570 5.42426 5.56675 5.84252 6.01107 6.08133 6.24082 6.32618 6.70103 6.78796 6.84936 7.58255 8.14913 10.40441 10.75941 Molecular weight = 301.07amu Principal moments of inertia in cm(-1) A = 0.031610 B = 0.002974 C = 0.002851 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 885.570429 B = 9414.019553 C = 9819.554756 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.692 6.692 2 C 0.496 3.504 3 O -0.698 6.698 4 C -0.197 4.197 5 C 0.155 3.845 6 N -0.726 5.726 7 C 0.700 3.300 8 O -0.564 6.564 9 N -0.682 5.682 10 C 0.236 3.764 11 C -0.104 4.104 12 C -0.041 4.041 13 C -0.131 4.131 14 C 0.395 3.605 15 F -0.140 7.140 16 F -0.163 7.163 17 F -0.178 7.178 18 F -0.173 7.173 19 F -0.163 7.163 20 C -0.159 4.159 21 H 0.065 0.935 22 H 0.065 0.935 23 H 0.074 0.926 24 H 0.074 0.926 25 H 0.397 0.603 26 H 0.417 0.583 27 H 0.184 0.816 28 H 0.185 0.815 29 H 0.182 0.818 30 H 0.185 0.815 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.307 -23.567 -3.289 23.798 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 -0.608 6.608 2 C 0.330 3.670 3 O -0.614 6.614 4 C -0.238 4.238 5 C 0.033 3.967 6 N -0.379 5.379 7 C 0.400 3.600 8 O -0.440 6.440 9 N -0.330 5.330 10 C 0.137 3.863 11 C -0.124 4.124 12 C -0.059 4.059 13 C -0.150 4.150 14 C 0.389 3.611 15 F -0.140 7.140 16 F -0.161 7.161 17 F -0.177 7.177 18 F -0.171 7.171 19 F -0.162 7.162 20 C -0.180 4.180 21 H 0.084 0.916 22 H 0.084 0.916 23 H 0.092 0.908 24 H 0.093 0.907 25 H 0.231 0.769 26 H 0.254 0.746 27 H 0.201 0.799 28 H 0.202 0.798 29 H 0.199 0.801 30 H 0.202 0.798 Dipole moment (debyes) X Y Z Total from point charges -0.999 -22.948 -3.303 23.206 hybrid contribution 2.056 -1.493 0.862 2.683 sum 1.057 -24.441 -2.441 24.585 Atomic orbital electron populations 1.90662 1.17716 1.90432 1.61944 1.18020 0.86381 0.85859 0.76691 1.90657 1.74082 1.34006 1.62651 1.22937 0.99860 0.99507 1.01464 1.21286 0.94207 0.77720 1.03506 1.45658 1.10235 1.05105 1.76936 1.15933 0.85706 0.79971 0.78350 1.90958 1.11069 1.85578 1.56371 1.42819 1.11042 1.02611 1.76527 1.16891 0.92686 0.83786 0.92887 1.22144 0.93464 0.99121 0.97641 1.21354 1.00276 0.88334 0.95915 1.21931 0.92311 1.03945 0.96812 1.26255 0.86095 0.59197 0.89598 2.00000 1.80482 1.86525 1.47036 1.99922 1.56266 1.89312 1.70614 1.99920 1.72203 1.99460 1.46072 1.99920 1.98809 1.89071 1.29308 1.99921 1.92809 1.66074 1.57368 1.21347 1.06605 0.87524 1.02495 0.91606 0.91603 0.90781 0.90744 0.76911 0.74569 0.79926 0.79830 0.80056 0.79816 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 537. 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 -0.69 -23.25 16.88 -20.23 -0.34 -23.59 16 2 C 0.50 15.31 8.05 36.00 0.29 15.60 16 3 O -0.70 -24.16 18.00 -20.22 -0.36 -24.52 16 4 C -0.20 -4.28 5.89 -27.88 -0.16 -4.44 16 5 C 0.15 2.90 4.96 -4.04 -0.02 2.88 16 6 N -0.73 -9.14 5.56 -65.23 -0.36 -9.50 16 7 C 0.70 8.26 8.41 -86.92 -0.73 7.53 16 8 O -0.56 -8.57 13.79 5.29 0.07 -8.50 16 9 N -0.68 -4.81 5.34 -14.23 -0.08 -4.89 16 10 C 0.24 1.59 6.29 -83.69 -0.53 1.06 16 11 C -0.10 -0.62 8.69 -39.40 -0.34 -0.97 16 12 C -0.04 -0.14 10.04 -39.61 -0.40 -0.54 16 13 C -0.13 -0.72 8.62 -39.55 -0.34 -1.06 16 14 C 0.40 3.41 4.82 -39.61 -0.19 3.22 16 15 F -0.14 -2.58 16.67 2.25 0.04 -2.54 16 16 F -0.16 -2.39 15.31 2.25 0.03 -2.36 16 17 F -0.18 -2.62 15.30 2.25 0.03 -2.59 16 18 F -0.17 -2.48 15.31 2.25 0.03 -2.44 16 19 F -0.16 -2.50 15.31 2.25 0.03 -2.46 16 20 C -0.16 -1.11 8.54 -39.39 -0.34 -1.44 16 21 H 0.07 1.28 8.14 -51.93 -0.42 0.86 16 22 H 0.07 1.30 8.14 -51.93 -0.42 0.88 16 23 H 0.07 1.55 8.10 -51.93 -0.42 1.13 16 24 H 0.07 1.52 8.10 -51.93 -0.42 1.10 16 25 H 0.40 3.63 8.49 -40.82 -0.35 3.28 16 26 H 0.42 1.56 8.84 -40.82 -0.36 1.20 16 27 H 0.18 1.33 6.24 -52.48 -0.33 1.00 16 28 H 0.18 0.01 8.06 -52.49 -0.42 -0.41 16 29 H 0.18 0.80 7.39 -52.49 -0.39 0.41 16 30 H 0.18 1.15 7.39 -52.49 -0.39 0.76 16 LS Contribution 290.68 15.07 4.38 4.38 Total: -1.00 -43.78 290.68 -3.20 -46.98 By element: Atomic # 1 Polarization: 14.13 SS G_CDS: -3.92 Total: 10.21 kcal Atomic # 6 Polarization: 24.61 SS G_CDS: -2.76 Total: 21.85 kcal Atomic # 7 Polarization: -13.95 SS G_CDS: -0.44 Total: -14.39 kcal Atomic # 8 Polarization: -55.99 SS G_CDS: -0.63 Total: -56.62 kcal Atomic # 9 Polarization: -12.58 SS G_CDS: 0.18 Total: -12.40 kcal Total LS contribution 4.38 Total: 4.38 kcal Total: -43.78 -3.20 -46.98 kcal The number of atoms in the molecule is 30 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. REAL300013493688.mol2 31 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 291.490 kcal (2) G-P(sol) polarization free energy of solvation -43.782 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 247.708 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.196 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.978 kcal (6) G-S(sol) free energy of system = (1) + (5) 244.512 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.96 seconds