Wall clock time and date at job start Wed Jan 15 2020 12:27:58 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 7 6 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 8 7 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 9 8 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.47416 * 125.65012 * 180.30958 * 10 2 1 12 11 C 1.54903 * 104.83346 * 155.84042 * 11 10 2 13 12 C 1.55154 * 101.58428 * 37.00829 * 12 11 10 14 13 N 1.46497 * 110.72300 * 206.13838 * 13 12 11 15 14 C 1.34771 * 120.00407 * 273.54616 * 14 13 12 16 15 O 1.21599 * 119.99700 * 359.97438 * 15 14 13 17 16 C 1.47508 * 120.00584 * 179.97438 * 15 14 13 18 17 N 1.31168 * 122.57854 * 0.29565 * 17 15 14 19 18 S 1.56198 * 108.93894 * 179.97438 * 18 17 15 20 19 N 1.69343 * 97.39816 * 359.97438 * 19 18 17 21 20 C 1.30926 * 106.29713 * 359.75057 * 20 19 18 22 21 O 1.35792 * 123.73860 * 180.02562 * 21 20 19 23 22 C 1.47019 * 125.64379 * 0.02562 * 10 2 1 24 23 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 25 24 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 26 25 H 1.09010 * 110.36847 * 274.67760 * 11 10 2 27 26 H 1.09001 * 110.36786 * 36.99798 * 11 10 2 28 27 H 1.09005 * 111.01231 * 155.08596 * 12 11 10 29 28 H 1.09002 * 111.00168 * 278.93652 * 12 11 10 30 29 H 1.08995 * 110.72452 * 83.04097 * 13 12 11 31 30 H 0.97002 * 119.99959 * 93.54574 * 14 13 12 32 31 H 1.09002 * 110.15959 * 300.53541 * 23 10 2 33 32 H 1.08997 * 109.60812 * 61.69658 * 23 10 2 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 -0.0757 1.9413 1.1376 6 9 1.6557 3.4205 -1.1390 7 9 1.6549 3.4209 1.1379 8 9 -0.0747 1.9407 -1.1394 9 7 1.8868 -1.1671 0.0057 10 6 3.3538 -1.3121 0.0129 11 6 3.6112 -2.7094 0.6300 12 6 2.4340 -3.5314 0.0419 13 7 2.0999 -4.6576 0.9172 14 6 2.7556 -5.8281 0.7894 15 8 3.6243 -5.9494 -0.0528 16 6 2.4197 -6.9619 1.6710 17 7 1.4885 -6.8888 2.5920 18 16 1.3990 -8.2611 3.3326 19 7 2.6134 -9.0582 2.4622 20 6 3.0628 -8.1963 1.5850 21 8 4.0516 -8.4711 0.6959 22 6 1.2806 -2.5065 0.0117 23 1 2.5930 1.3630 0.8901 24 1 2.5930 1.3630 -0.8899 25 1 3.7443 -1.2687 -1.0040 26 1 3.8087 -0.5360 0.6283 27 1 4.5701 -3.1109 0.3021 28 1 3.5565 -2.6721 1.7180 29 1 2.6723 -3.8826 -0.9620 30 1 1.4067 -4.5609 1.5888 31 1 0.6517 -2.6303 0.8933 32 1 0.6866 -2.6432 -0.8920 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031828563.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:27:58 Heat of formation + Delta-G solvation = 240.344666 kcal Electronic energy + Delta-G solvation = -30643.920706 eV Core-core repulsion = 24968.312349 eV Total energy + Delta-G solvation = -5675.608356 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 35.83 seconds Orbital eigenvalues (eV) -44.32230 -43.94528 -43.87289 -43.61102 -43.22229 -41.80740 -41.15923 -39.67906 -38.56007 -35.67362 -34.65968 -32.72202 -32.10463 -31.02652 -29.33891 -27.13868 -24.67051 -23.10687 -21.81542 -21.01421 -20.66877 -19.58829 -18.94777 -18.42969 -17.98482 -17.13894 -16.95268 -16.60846 -15.78763 -15.53072 -15.26242 -15.04732 -15.00350 -14.88290 -14.69124 -14.58713 -14.36543 -14.25735 -13.97104 -13.88963 -13.81744 -13.65990 -13.56283 -13.46180 -13.27601 -13.13399 -13.03718 -12.99630 -12.71074 -12.58273 -12.37357 -12.30734 -12.00535 -11.88449 -11.41121 -11.34138 -11.01120 -10.88610 -10.57842 -10.23805 -10.08724 -9.87010 -8.57317 -5.06557 -4.56683 -2.81680 -0.42290 0.75693 0.78313 0.91766 1.31358 1.56308 2.07899 2.43330 2.49730 2.98429 3.10335 3.25968 3.46569 3.85175 3.96371 3.99478 4.13753 4.21516 4.45588 4.55725 4.63285 4.66637 4.73878 5.05078 5.09567 5.41948 5.78594 6.18095 6.30240 6.51237 7.10081 7.20549 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.025644 B = 0.002267 C = 0.002172 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1091.625796 B =12350.701500 C =12888.106800 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.496 6.496 2 C 0.476 3.524 3 C 0.401 3.599 4 F -0.117 7.117 5 F -0.194 7.194 6 F -0.141 7.141 7 F -0.285 7.285 8 F -0.165 7.165 9 N -0.590 5.590 10 C 0.079 3.921 11 C -0.147 4.147 12 C 0.130 3.870 13 N -0.699 5.699 14 C 0.611 3.389 15 O -0.543 6.543 16 C -0.083 4.083 17 N -0.473 5.473 18 S 0.508 5.492 19 N -0.644 5.644 20 C 0.355 3.645 21 O -0.729 6.729 22 C 0.114 3.886 23 H 0.241 0.759 24 H 0.253 0.747 25 H 0.126 0.874 26 H 0.141 0.859 27 H 0.093 0.907 28 H 0.087 0.913 29 H 0.101 0.899 30 H 0.414 0.586 31 H 0.084 0.916 32 H 0.090 0.910 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.497 21.204 -0.887 21.229 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 -0.372 6.372 2 C 0.262 3.738 3 C 0.359 3.641 4 F -0.117 7.117 5 F -0.193 7.193 6 F -0.141 7.141 7 F -0.283 7.283 8 F -0.164 7.164 9 N -0.325 5.325 10 C -0.040 4.040 11 C -0.186 4.186 12 C 0.025 3.975 13 N -0.353 5.353 14 C 0.393 3.607 15 O -0.418 6.418 16 C -0.272 4.272 17 N -0.322 5.322 18 S 0.548 5.452 19 N -0.518 5.518 20 C 0.139 3.861 21 O -0.642 6.642 22 C -0.009 4.009 23 H 0.258 0.742 24 H 0.270 0.730 25 H 0.144 0.856 26 H 0.159 0.841 27 H 0.112 0.888 28 H 0.106 0.894 29 H 0.119 0.881 30 H 0.252 0.748 31 H 0.102 0.898 32 H 0.108 0.892 Dipole moment (debyes) X Y Z Total from point charges -0.261 20.351 -0.403 20.357 hybrid contribution -0.109 0.493 -0.846 0.985 sum -0.370 20.844 -1.249 20.885 Atomic orbital electron populations 1.91071 1.14575 1.82997 1.48605 1.20297 0.88885 0.84864 0.79747 1.32335 0.60262 0.54348 1.17184 1.99966 1.92169 1.33373 1.86188 1.99905 1.97179 1.32379 1.89806 1.99945 1.72217 1.76051 1.65850 1.99930 1.99877 1.89864 1.38656 1.99929 1.73362 1.44905 1.98193 1.48235 1.09897 1.02977 1.71401 1.23254 0.76195 0.98930 1.05659 1.23265 0.98997 0.94187 1.02110 1.22056 0.94913 0.84865 0.95622 1.45556 1.40603 1.10354 1.38813 1.16764 0.81056 0.81350 0.81540 1.90788 1.32636 1.82724 1.35699 1.22622 1.01878 0.99530 1.03201 1.71971 1.19521 1.29873 1.10840 1.81077 1.33349 0.93827 1.36932 1.77106 1.22534 1.30428 1.21697 1.21194 0.89723 0.87010 0.88193 1.93852 1.37093 1.87638 1.45571 1.22100 0.95063 0.79249 1.04462 0.74218 0.73049 0.85616 0.84129 0.88818 0.89413 0.88081 0.74812 0.89786 0.89192 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 944. 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 -0.50 -11.07 12.79 -3.04 -0.04 -11.11 16 2 C 0.48 4.22 7.17 87.66 0.63 4.85 16 3 C 0.40 0.24 4.48 71.24 0.32 0.56 16 4 F -0.12 -3.92 16.66 44.97 0.75 -3.17 16 5 F -0.19 -5.61 13.70 44.97 0.62 -4.99 16 6 F -0.14 -2.68 15.88 44.97 0.71 -1.96 16 7 F -0.28 -6.55 15.87 44.97 0.71 -5.83 16 8 F -0.17 -4.38 13.72 44.97 0.62 -3.76 16 9 N -0.59 -3.10 3.33 -811.82 -2.70 -5.80 16 10 C 0.08 -0.16 6.69 86.85 0.58 0.43 16 11 C -0.15 -1.44 6.76 31.98 0.22 -1.22 16 12 C 0.13 2.24 3.25 46.18 0.15 2.39 16 13 N -0.70 -18.85 5.20 -440.12 -2.29 -21.14 16 14 C 0.61 25.79 7.80 86.69 0.68 26.46 16 15 O -0.54 -27.24 15.45 13.46 0.21 -27.03 16 16 C -0.08 -4.03 6.69 41.98 0.28 -3.75 16 17 N -0.47 -18.99 10.83 -77.90 -0.84 -19.83 16 18 S 0.51 20.02 24.20 -56.49 -1.37 18.65 16 19 N -0.64 -35.38 12.18 -177.21 -2.16 -37.54 16 20 C 0.36 21.46 8.19 85.12 0.70 22.16 16 21 O -0.73 -52.80 17.64 -73.73 -1.30 -54.10 16 22 C 0.11 1.38 6.61 86.73 0.57 1.95 16 23 H 0.24 -2.61 7.34 -2.38 -0.02 -2.63 16 24 H 0.25 -3.27 7.65 -2.39 -0.02 -3.29 16 25 H 0.13 -0.83 8.14 -2.38 -0.02 -0.85 16 26 H 0.14 -1.68 7.47 -2.39 -0.02 -1.69 16 27 H 0.09 1.21 8.14 -2.38 -0.02 1.19 16 28 H 0.09 0.92 8.14 -2.39 -0.02 0.90 16 29 H 0.10 2.03 7.69 -2.39 -0.02 2.02 16 30 H 0.41 9.86 7.79 -92.71 -0.72 9.14 16 31 H 0.08 1.15 7.67 -2.39 -0.02 1.14 16 32 H 0.09 1.18 8.14 -2.39 -0.02 1.16 16 Total: -1.00 -112.87 313.26 -3.85 -116.72 By element: Atomic # 1 Polarization: 7.98 SS G_CDS: -0.89 Total: 7.09 kcal Atomic # 6 Polarization: 49.69 SS G_CDS: 4.12 Total: 53.82 kcal Atomic # 7 Polarization: -76.32 SS G_CDS: -7.99 Total: -84.31 kcal Atomic # 8 Polarization: -91.11 SS G_CDS: -1.13 Total: -92.24 kcal Atomic # 9 Polarization: -23.13 SS G_CDS: 3.41 Total: -19.72 kcal Atomic # 16 Polarization: 20.02 SS G_CDS: -1.37 Total: 18.65 kcal Total: -112.87 -3.85 -116.72 kcal The number of atoms in the molecule is 32 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. REAL300031828563.mol2 33 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 357.065 kcal (2) G-P(sol) polarization free energy of solvation -112.874 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 244.190 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.846 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.720 kcal (6) G-S(sol) free energy of system = (1) + (5) 240.345 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 35.83 seconds