Wall clock time and date at job start Wed Jan 15 2020 15:00:40 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 1.21284 * 1 3 3 C 1.50695 * 120.00522 * 2 1 4 Xx 1.81004 * 109.46681 * 0.02562 * 3 2 1 5 4 F 4.17169 * 69.38584 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00142 * 134.99900 * 4 3 2 7 6 F 1.60998 * 89.99961 * 314.99480 * 4 3 2 8 7 F 1.61001 * 89.99693 * 224.99682 * 4 3 2 9 8 F 1.60989 * 90.00410 * 44.99939 * 4 3 2 10 9 N 1.34778 * 119.99647 * 179.72431 * 2 1 3 11 10 C 1.46503 * 119.99896 * 0.02562 * 10 2 1 12 11 C 1.52996 * 109.47052 * 174.85757 * 11 10 2 13 12 N 1.46503 * 112.85033 * 312.20124 * 12 11 10 14 13 C 1.34774 * 119.99941 * 295.32858 * 13 12 11 15 14 O 1.21592 * 120.00291 * 354.98777 * 14 13 12 16 15 C 1.47511 * 119.99808 * 174.98234 * 14 13 12 17 16 N 1.31168 * 122.58308 * 0.29614 * 16 14 13 18 17 S 1.56194 * 108.93979 * 179.97438 * 17 16 14 19 18 N 1.69338 * 97.39990 * 0.02562 * 18 17 16 20 19 C 1.30934 * 106.29589 * 359.74719 * 19 18 17 21 20 O 1.35789 * 123.73324 * 180.02562 * 20 19 18 22 21 C 1.53785 * 113.61492 * 83.50829 * 12 11 10 23 22 C 1.53779 * 87.08361 * 139.98143 * 22 12 11 24 23 C 1.53787 * 87.08211 * 334.56753 * 23 22 12 25 24 H 1.08999 * 109.46861 * 119.99646 * 3 2 1 26 25 H 1.08996 * 109.47239 * 240.00043 * 3 2 1 27 26 H 0.96996 * 120.00263 * 180.02562 * 10 2 1 28 27 H 1.08999 * 109.47247 * 294.86097 * 11 10 2 29 28 H 1.09008 * 109.46993 * 54.85920 * 11 10 2 30 29 H 0.96998 * 120.00000 * 115.33469 * 13 12 11 31 30 H 1.09002 * 113.61175 * 254.53214 * 22 12 11 32 31 H 1.08997 * 113.61105 * 25.42864 * 22 12 11 33 32 H 1.08997 * 113.61366 * 89.11177 * 23 22 12 34 33 H 1.08997 * 113.61469 * 220.02062 * 23 22 12 35 34 H 1.08996 * 113.61351 * 270.88670 * 24 23 22 36 35 H 1.08997 * 113.61681 * 139.97884 * 24 23 22 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 1.9664 1.3050 0.0000 4 9 -0.2559 3.9046 0.0017 5 9 1.6560 3.4204 1.1391 6 9 -0.0754 1.9413 -1.1376 7 9 1.6552 3.4208 -1.1378 8 9 -0.0747 1.9409 1.1393 9 7 1.8867 -1.1672 0.0056 10 6 1.1540 -2.4359 0.0112 11 6 2.1432 -3.5966 -0.1124 12 7 3.1221 -3.3981 -1.1842 13 6 2.7147 -3.3470 -2.4679 14 8 1.5493 -3.5561 -2.7448 15 6 3.6826 -3.0372 -3.5371 16 7 4.9517 -2.8089 -3.2966 17 16 5.6793 -2.5174 -4.6476 18 7 4.3315 -2.6776 -5.6601 19 6 3.3199 -2.9696 -4.8818 20 8 2.0560 -3.1759 -5.3334 21 6 2.7705 -4.0167 1.2273 22 6 2.6227 -5.4712 0.7507 23 6 1.4703 -4.9791 -0.1409 24 1 2.5930 1.3627 0.8900 25 1 2.5931 1.3627 -0.8899 26 1 2.8566 -1.1673 0.0060 27 1 0.5978 -2.5303 0.9438 28 1 0.4604 -2.4586 -0.8294 29 1 4.0634 -3.3036 -0.9700 30 1 3.8066 -3.6983 1.3432 31 1 2.1534 -3.7759 2.0929 32 1 3.4830 -5.8365 0.1900 33 1 2.3050 -6.1577 1.5354 34 1 0.4977 -5.0015 0.3506 35 1 1.4567 -5.4378 -1.1296 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=WATER REAL300032853570.mol2 36 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 15:00:40 Heat of formation + Delta-G solvation = 271.743813 kcal Electronic energy + Delta-G solvation = -34027.460611 eV Core-core repulsion = 28197.676205 eV Total energy + Delta-G solvation = -5829.784406 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 25.80 seconds Orbital eigenvalues (eV) -43.97245 -42.01778 -41.14835 -40.62242 -40.06856 -39.97935 -39.60967 -39.53690 -39.43311 -38.44152 -35.71604 -35.56987 -34.69442 -31.19594 -29.87468 -28.01589 -26.83528 -25.32390 -23.55764 -22.59041 -22.13103 -21.76086 -20.59794 -20.03206 -18.77088 -18.61658 -18.25412 -17.47504 -16.89056 -16.75852 -16.47042 -16.22087 -15.89731 -15.59941 -14.96734 -14.85616 -14.75310 -14.22690 -14.10910 -13.64023 -13.58075 -13.46140 -13.32748 -12.92797 -12.79320 -12.37321 -12.03302 -11.70869 -11.70314 -11.61703 -11.29714 -11.25920 -10.96695 -10.61711 -10.49521 -10.37438 -10.28911 -10.26991 -9.95114 -9.89965 -9.74688 -9.50931 -9.24988 -8.94583 -8.37303 -8.21225 -5.39822 -2.51101 -2.31297 -1.70762 -1.43470 -0.70212 -0.61764 0.21314 0.76380 0.94329 1.60842 1.79642 1.89182 2.40843 3.12874 3.19376 3.29993 3.39971 3.54598 3.65765 3.86954 3.90007 4.02920 4.12756 4.39930 4.64138 4.77833 4.79600 4.83686 5.02577 5.08021 5.18548 5.24753 5.47385 5.65053 6.35666 6.45013 7.34956 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.009319 B = 0.003844 C = 0.003111 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3004.000152 B = 7281.697572 C = 8997.867620 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.493 6.493 2 C 0.468 3.532 3 C 0.402 3.598 4 F -0.326 7.326 5 F -0.653 7.653 6 F -0.527 7.527 7 F -0.651 7.651 8 F -0.508 7.508 9 N -0.704 5.704 10 C 0.121 3.879 11 C 0.135 3.865 12 N -0.635 5.635 13 C 0.544 3.456 14 O -0.479 6.479 15 C 0.296 3.704 16 N -0.607 5.607 17 S 1.483 4.517 18 N -0.507 5.507 19 C 0.359 3.641 20 O -0.167 6.167 21 C -0.124 4.124 22 C -0.120 4.120 23 C -0.135 4.135 24 H 0.136 0.864 25 H 0.138 0.862 26 H 0.417 0.583 27 H 0.072 0.928 28 H 0.048 0.952 29 H 0.442 0.558 30 H 0.116 0.884 31 H 0.096 0.904 32 H 0.112 0.888 33 H 0.082 0.918 34 H 0.088 0.912 35 H 0.081 0.919 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 42.581 -54.274 -23.201 72.781 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 -0.361 6.361 2 C 0.251 3.749 3 C 0.352 3.648 4 F -0.326 7.326 5 F -0.650 7.650 6 F -0.523 7.523 7 F -0.649 7.649 8 F -0.506 7.506 9 N -0.366 5.366 10 C -0.003 4.003 11 C 0.048 3.952 12 N -0.292 5.292 13 C 0.321 3.679 14 O -0.349 6.349 15 C 0.109 3.891 16 N -0.444 5.444 17 S 1.492 4.508 18 N -0.389 5.389 19 C 0.133 3.867 20 O -0.049 6.049 21 C -0.161 4.161 22 C -0.157 4.157 23 C -0.173 4.173 24 H 0.154 0.846 25 H 0.156 0.844 26 H 0.255 0.745 27 H 0.090 0.910 28 H 0.067 0.933 29 H 0.285 0.715 30 H 0.134 0.866 31 H 0.114 0.886 32 H 0.130 0.870 33 H 0.101 0.899 34 H 0.106 0.894 35 H 0.099 0.901 Dipole moment (debyes) X Y Z Total from point charges 41.646 -54.172 -23.959 72.409 hybrid contribution -2.285 1.373 0.493 2.711 sum 39.361 -52.799 -23.466 69.912 Atomic orbital electron populations 1.90897 1.16178 1.86349 1.42695 1.20731 0.89432 0.85906 0.78795 1.27353 0.71261 0.61255 1.04940 1.99930 1.57890 1.85888 1.88886 1.99880 1.82335 1.94654 1.88144 1.99869 1.82122 1.94407 1.75899 1.99897 1.76332 1.91869 1.96799 1.99876 1.95789 1.90714 1.64269 1.45202 1.10220 1.02225 1.78911 1.21794 0.95325 0.80781 1.02403 1.22016 0.90091 0.93419 0.89654 1.45401 1.13185 1.67821 1.02776 1.17237 0.86143 0.81465 0.83095 1.91196 1.16981 1.45308 1.81447 1.25237 0.91246 0.75414 0.97165 1.72893 1.09103 1.21605 1.40796 1.83211 1.03749 0.91845 0.72005 1.77563 1.07801 1.19706 1.33811 1.21850 0.91233 0.86188 0.87420 1.94241 1.15566 1.11284 1.83782 1.23369 1.03680 0.96409 0.92682 1.22884 0.97951 0.95769 0.99132 1.23292 1.00113 0.91672 1.02248 0.84612 0.84401 0.74463 0.90983 0.93325 0.71486 0.86557 0.88589 0.87008 0.89884 0.89367 0.90074 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 559. 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 -0.49 -37.53 12.46 -3.04 -0.04 -37.57 16 2 C 0.47 27.23 7.15 87.66 0.63 27.86 16 3 C 0.40 27.72 5.47 71.23 0.39 28.11 16 4 F -0.33 -39.88 16.66 44.97 0.75 -39.13 16 5 F -0.65 -72.90 15.87 44.97 0.71 -72.19 16 6 F -0.53 -56.98 13.71 44.97 0.62 -56.36 16 7 F -0.65 -71.45 15.88 44.97 0.71 -70.74 16 8 F -0.51 -55.65 13.71 44.97 0.62 -55.03 16 9 N -0.70 -21.78 5.38 -463.05 -2.49 -24.27 16 10 C 0.12 3.03 4.89 86.38 0.42 3.46 16 11 C 0.13 0.98 0.64 4.13 0.00 0.99 16 12 N -0.63 1.23 4.51 -423.67 -1.91 -0.68 16 13 C 0.54 0.68 7.36 86.69 0.64 1.31 16 14 O -0.48 -6.44 13.75 13.48 0.19 -6.26 16 15 C 0.30 -3.22 6.69 41.98 0.28 -2.94 16 16 N -0.61 13.61 10.84 -77.91 -0.84 12.76 16 17 S 1.48 -46.93 24.20 -56.49 -1.37 -48.30 16 18 N -0.51 8.71 12.18 -177.21 -2.16 6.55 16 19 C 0.36 -2.83 8.19 85.12 0.70 -2.13 16 20 O -0.17 -0.94 17.64 -73.69 -1.30 -2.23 16 21 C -0.12 -0.18 7.36 31.12 0.23 0.05 16 22 C -0.12 0.19 7.99 31.12 0.25 0.44 16 23 C -0.13 -0.79 6.97 31.12 0.22 -0.57 16 24 H 0.14 8.10 7.65 -2.39 -0.02 8.09 16 25 H 0.14 7.83 7.65 -2.39 -0.02 7.81 16 26 H 0.42 6.93 8.09 -92.71 -0.75 6.18 16 27 H 0.07 2.06 7.92 -2.39 -0.02 2.04 16 28 H 0.05 1.61 7.28 -2.38 -0.02 1.59 16 29 H 0.44 -5.45 8.16 -92.71 -0.76 -6.21 16 30 H 0.12 -0.59 8.09 -2.39 -0.02 -0.61 16 31 H 0.10 0.60 7.95 -2.39 -0.02 0.58 16 32 H 0.11 -0.84 8.14 -2.39 -0.02 -0.86 16 33 H 0.08 -0.06 8.14 -2.39 -0.02 -0.08 16 34 H 0.09 0.87 8.10 -2.39 -0.02 0.85 16 35 H 0.08 0.45 7.30 -2.39 -0.02 0.43 16 Total: -1.00 -312.60 333.96 -4.45 -317.05 By element: Atomic # 1 Polarization: 21.52 SS G_CDS: -1.69 Total: 19.82 kcal Atomic # 6 Polarization: 52.81 SS G_CDS: 3.75 Total: 56.56 kcal Atomic # 7 Polarization: 1.77 SS G_CDS: -7.40 Total: -5.64 kcal Atomic # 8 Polarization: -44.91 SS G_CDS: -1.15 Total: -46.06 kcal Atomic # 9 Polarization: -296.85 SS G_CDS: 3.41 Total: -293.44 kcal Atomic # 16 Polarization: -46.93 SS G_CDS: -1.37 Total: -48.30 kcal Total: -312.60 -4.45 -317.05 kcal The number of atoms in the molecule is 35 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. REAL300032853570.mol2 36 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 588.798 kcal (2) G-P(sol) polarization free energy of solvation -312.603 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 276.195 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.451 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -317.054 kcal (6) G-S(sol) free energy of system = (1) + (5) 271.744 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.80 seconds