Wall clock time and date at job start Wed Jan 15 2020 11:56:05 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 1.60999 * 89.99917 * 315.00002 * 4 3 2 7 6 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 8 7 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 9 8 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46497 * 119.99525 * 0.02562 * 10 2 1 12 11 C 1.52999 * 109.46992 * 179.97438 * 11 10 2 13 12 N 1.46500 * 109.47528 * 179.97438 * 12 11 10 14 13 C 1.34773 * 120.00431 * 179.97438 * 13 12 11 15 14 O 1.21593 * 119.99894 * 0.02562 * 14 13 12 16 15 C 1.47514 * 120.00368 * 179.97438 * 14 13 12 17 16 N 1.31175 * 122.57565 * 0.29450 * 16 14 13 18 17 S 1.56194 * 108.93532 * 179.97438 * 17 16 14 19 18 N 1.69341 * 97.40010 * 0.02562 * 18 17 16 20 19 C 1.30921 * 106.29577 * 359.74868 * 19 18 17 21 20 O 1.35790 * 123.73715 * 180.02562 * 20 19 18 22 21 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 23 22 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 24 23 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 25 24 H 1.08995 * 109.47421 * 299.99467 * 11 10 2 26 25 H 1.09001 * 109.47621 * 60.00103 * 11 10 2 27 26 H 1.09009 * 109.47378 * 299.99899 * 12 11 10 28 27 H 1.08993 * 109.47209 * 59.99808 * 12 11 10 29 28 H 0.97000 * 119.99456 * 0.02562 * 13 12 11 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 -0.0747 1.9407 -1.1394 6 9 1.6549 3.4209 1.1379 7 9 -0.0757 1.9413 1.1376 8 9 1.6557 3.4205 -1.1390 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 6 2.1486 -3.5987 0.0164 12 7 1.4162 -4.8675 0.0226 13 6 2.0901 -6.0346 0.0274 14 8 3.3060 -6.0346 0.0270 15 6 1.3526 -7.3122 0.0342 16 7 0.0422 -7.3713 0.0303 17 16 -0.3976 -8.8700 0.0391 18 7 1.1523 -9.5521 0.0496 19 6 1.9948 -8.5500 0.0403 20 8 3.3444 -8.6993 0.0441 21 1 2.5930 1.3630 0.8901 22 1 2.5930 1.3630 -0.8899 23 1 2.8568 -1.1670 0.0053 24 1 0.5274 -2.4895 0.9013 25 1 0.5280 -2.4978 -0.8787 26 1 2.7753 -3.5449 -0.8739 27 1 2.7752 -3.5370 0.9061 28 1 0.4462 -4.8675 0.0226 RHF calculation, no. of doubly occupied orbitals= 58 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=WATER REAL300031637135.mol2 29 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 11:56:05 Heat of formation + Delta-G solvation = 220.828364 kcal Electronic energy + Delta-G solvation = -26418.831488 eV Core-core repulsion = 21026.140601 eV Total energy + Delta-G solvation = -5392.690887 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 323.037 amu Computer time = 16.25 seconds Orbital eigenvalues (eV) -44.24844 -44.08619 -43.89017 -43.80259 -43.18559 -41.42125 -41.13603 -39.45645 -37.18224 -35.48883 -34.60713 -32.37513 -31.86601 -29.41699 -27.06515 -24.00163 -22.58746 -21.90890 -20.90122 -19.56438 -19.06835 -18.35650 -17.63663 -17.32230 -16.85621 -16.56610 -16.10815 -15.48902 -15.34998 -15.13069 -14.95576 -14.78894 -14.57275 -14.55307 -14.50223 -14.05194 -13.97966 -13.75859 -13.60381 -13.60082 -13.47129 -13.33739 -13.18179 -12.98328 -12.94174 -12.58204 -12.37261 -12.22444 -11.64338 -11.59684 -11.35059 -11.07274 -11.01368 -10.59932 -10.57401 -10.16584 -9.87589 -8.57164 -5.00113 -4.53282 -2.81558 -0.42153 0.76035 0.84907 1.03426 1.32164 1.56677 2.14521 2.49726 2.93533 3.12135 3.21104 3.50179 3.88662 3.98911 4.12896 4.37633 4.63975 4.66893 4.77827 4.92247 5.35079 5.87495 6.18193 6.51458 6.58737 7.10007 7.20404 Molecular weight = 323.04amu Principal moments of inertia in cm(-1) A = 0.032404 B = 0.002257 C = 0.002166 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 863.883621 B =12401.816684 C =12922.664202 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.511 6.511 2 C 0.465 3.535 3 C 0.383 3.617 4 F -0.244 7.244 5 F -0.131 7.131 6 F -0.189 7.189 7 F -0.134 7.134 8 F -0.185 7.185 9 N -0.679 5.679 10 C 0.122 3.878 11 C 0.110 3.890 12 N -0.705 5.705 13 C 0.608 3.392 14 O -0.547 6.547 15 C -0.085 4.085 16 N -0.472 5.472 17 S 0.511 5.489 18 N -0.644 5.644 19 C 0.355 3.645 20 O -0.730 6.730 21 H 0.253 0.747 22 H 0.253 0.747 23 H 0.436 0.564 24 H 0.086 0.914 25 H 0.086 0.914 26 H 0.086 0.914 27 H 0.086 0.914 28 H 0.416 0.584 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.094 20.606 -0.172 20.607 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 -0.387 6.387 2 C 0.248 3.752 3 C 0.340 3.660 4 F -0.244 7.244 5 F -0.129 7.129 6 F -0.187 7.187 7 F -0.132 7.132 8 F -0.184 7.184 9 N -0.336 5.336 10 C -0.001 4.001 11 C -0.014 4.014 12 N -0.360 5.360 13 C 0.389 3.611 14 O -0.423 6.423 15 C -0.274 4.274 16 N -0.321 5.321 17 S 0.550 5.450 18 N -0.517 5.517 19 C 0.139 3.861 20 O -0.643 6.643 21 H 0.269 0.731 22 H 0.269 0.731 23 H 0.277 0.723 24 H 0.105 0.895 25 H 0.105 0.895 26 H 0.104 0.896 27 H 0.104 0.896 28 H 0.253 0.747 Dipole moment (debyes) X Y Z Total from point charges -1.245 19.606 -0.166 19.646 hybrid contribution 0.791 0.901 -0.004 1.199 sum -0.454 20.507 -0.170 20.513 Atomic orbital electron populations 1.91084 1.14904 1.85630 1.47037 1.20693 0.89404 0.85878 0.79194 1.32545 0.60823 0.54470 1.18192 1.99999 1.62738 1.61687 1.99995 1.99921 1.76117 1.39388 1.97514 1.99918 1.39609 1.83774 1.95441 1.99920 1.76544 1.39324 1.97436 1.99918 1.39523 1.83438 1.95518 1.45188 1.12295 1.02392 1.73711 1.21435 0.94100 0.79870 1.04742 1.21529 0.94610 0.80688 1.04524 1.45359 1.11121 1.03931 1.75579 1.16769 0.85716 0.82274 0.76302 1.90787 1.14328 1.86900 1.50241 1.22615 0.88553 0.98179 1.18050 1.71967 1.15668 1.28223 1.16244 1.81064 1.15779 0.88391 1.59739 1.77098 1.01721 1.28642 1.44288 1.21180 0.92676 0.86677 0.85563 1.93849 1.05894 1.91848 1.72677 0.73102 0.73078 0.72295 0.89535 0.89537 0.89605 0.89618 0.74675 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 613. 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 -0.51 -9.59 12.46 -3.04 -0.04 -9.63 15 2 C 0.46 2.15 7.15 87.66 0.63 2.78 15 3 C 0.38 -1.24 5.47 71.24 0.39 -0.85 15 4 F -0.24 -8.82 16.66 44.97 0.75 -8.07 15 5 F -0.13 -3.37 13.72 44.97 0.62 -2.75 15 6 F -0.19 -3.79 15.87 44.97 0.71 -3.08 15 7 F -0.13 -3.46 13.70 44.97 0.62 -2.84 15 8 F -0.19 -3.70 15.88 44.97 0.71 -2.98 15 9 N -0.68 0.18 5.56 -463.07 -2.57 -2.39 15 10 C 0.12 1.01 5.79 86.38 0.50 1.51 15 11 C 0.11 1.64 5.79 86.38 0.50 2.14 15 12 N -0.70 -18.82 5.55 -466.29 -2.59 -21.41 15 13 C 0.61 25.97 7.81 86.69 0.68 26.65 15 14 O -0.55 -27.85 15.72 13.48 0.21 -27.64 15 15 C -0.08 -4.16 6.69 41.98 0.28 -3.88 15 16 N -0.47 -19.05 10.83 -77.91 -0.84 -19.89 15 17 S 0.51 20.18 24.20 -56.49 -1.37 18.81 15 18 N -0.64 -35.52 12.18 -177.24 -2.16 -37.68 15 19 C 0.36 21.61 8.19 85.12 0.70 22.30 15 20 O -0.73 -53.22 17.64 -73.71 -1.30 -54.52 15 21 H 0.25 -3.98 7.65 -2.38 -0.02 -4.00 15 22 H 0.25 -4.01 7.65 -2.39 -0.02 -4.03 15 23 H 0.44 -4.18 8.47 -92.71 -0.79 -4.97 15 24 H 0.09 0.87 8.14 -2.39 -0.02 0.85 15 25 H 0.09 0.86 8.14 -2.39 -0.02 0.84 15 26 H 0.09 1.21 8.14 -2.38 -0.02 1.19 15 27 H 0.09 1.21 8.14 -2.39 -0.02 1.19 15 28 H 0.42 9.68 7.96 -92.71 -0.74 8.94 15 Total: -1.00 -118.17 291.15 -5.21 -123.38 By element: Atomic # 1 Polarization: 1.67 SS G_CDS: -1.64 Total: 0.03 kcal Atomic # 6 Polarization: 46.99 SS G_CDS: 3.67 Total: 50.66 kcal Atomic # 7 Polarization: -73.20 SS G_CDS: -8.16 Total: -81.37 kcal Atomic # 8 Polarization: -90.66 SS G_CDS: -1.13 Total: -91.79 kcal Atomic # 9 Polarization: -23.13 SS G_CDS: 3.41 Total: -19.72 kcal Atomic # 16 Polarization: 20.18 SS G_CDS: -1.37 Total: 18.81 kcal Total: -118.17 -5.21 -123.38 kcal The number of atoms in the molecule is 28 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300031637135.mol2 29 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 344.207 kcal (2) G-P(sol) polarization free energy of solvation -118.166 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 226.042 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.213 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -123.379 kcal (6) G-S(sol) free energy of system = (1) + (5) 220.828 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.25 seconds