Wall clock time and date at job start Mon Jan 13 2020 18:57:26 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 C 2 2 C 1.52997 * 1 3 3 C 1.53002 * 115.54846 * 2 1 4 4 C 1.53002 * 117.50212 * 145.70692 * 2 1 3 5 5 C 1.50701 * 117.49423 * 0.02562 * 4 2 1 6 6 O 1.21923 * 119.99733 * 121.82251 * 5 4 2 7 7 O 1.21917 * 120.00387 * 301.81781 * 5 4 2 8 8 C 1.52995 * 117.50233 * 214.33137 * 2 1 3 9 9 C 1.50708 * 117.49724 * 0.02562 * 8 2 1 10 10 O 1.21275 * 119.99775 * 359.97438 * 9 8 2 11 11 N 1.34773 * 119.99827 * 179.97438 * 9 8 2 12 12 C 1.46501 * 119.99886 * 179.97438 * 11 9 8 13 13 C 1.50697 * 109.47289 * 179.97438 * 12 11 9 14 14 C 1.38215 * 120.00140 * 270.27820 * 13 12 11 15 15 C 1.38253 * 120.00184 * 180.02562 * 14 13 12 16 16 C 1.38209 * 119.99952 * 359.97371 * 15 14 13 17 17 C 1.38254 * 120.00236 * 359.97438 * 16 15 14 18 Xx 1.80994 * 120.00279 * 179.97438 * 17 16 15 19 18 F 9.49431 * 119.77131 * 240.49966 * 4 1 2 20 19 F 1.61005 * 90.00161 * 315.00176 * 18 17 16 21 20 F 1.61004 * 90.00270 * 134.99919 * 18 17 16 22 21 F 1.61003 * 90.00099 * 45.00216 * 18 17 16 23 22 F 1.60996 * 90.00332 * 225.00250 * 18 17 16 24 23 C 1.38216 * 119.99754 * 359.81744 * 17 16 15 25 24 H 1.09000 * 109.46876 * 201.60830 * 1 2 3 26 25 H 1.09001 * 109.47296 * 321.60869 * 1 2 3 27 26 H 1.08997 * 109.47402 * 81.61400 * 1 2 3 28 27 H 1.09007 * 109.46824 * 34.41990 * 3 2 1 29 28 H 1.08997 * 109.47355 * 154.41706 * 3 2 1 30 29 H 1.08994 * 109.47294 * 274.42149 * 3 2 1 31 30 H 1.08994 * 117.49813 * 215.00482 * 4 2 1 32 31 H 1.09002 * 117.50070 * 145.01795 * 8 2 1 33 32 H 0.97004 * 120.00516 * 359.97438 * 11 9 8 34 33 H 1.08998 * 109.47550 * 300.00410 * 12 11 9 35 34 H 1.09004 * 109.46583 * 60.00143 * 12 11 9 36 35 H 1.08005 * 119.99891 * 359.97438 * 14 13 12 37 36 H 1.08003 * 120.00104 * 179.97438 * 15 14 13 38 37 H 1.08004 * 119.99985 * 179.97438 * 16 15 14 39 38 H 1.08000 * 119.99776 * 180.02562 * 24 17 16 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.1898 1.3804 0.0000 4 6 2.2365 -1.1212 0.7646 5 6 1.3720 -2.1414 1.4596 6 8 1.4788 -3.3232 1.1795 7 8 0.5660 -1.7850 2.3021 8 6 2.2365 -1.1206 -0.7653 9 6 1.3720 -2.1398 -1.4621 10 8 0.1639 -2.0524 -1.4024 11 7 1.9416 -3.1481 -2.1514 12 6 1.1014 -4.1391 -2.8282 13 6 1.9770 -5.1511 -3.5210 14 6 2.3825 -4.9369 -4.8248 15 6 3.1854 -5.8656 -5.4606 16 6 3.5831 -7.0081 -4.7921 17 6 3.1785 -7.2219 -3.4875 18 9 4.1616 -10.0493 -1.8286 19 9 3.3453 -9.6011 -3.9115 20 9 4.0524 -7.8356 -1.3131 21 9 5.1998 -8.5158 -3.1584 22 9 2.1979 -8.9209 -2.0663 23 6 2.3793 -6.2914 -2.8505 24 1 -0.3633 -0.9555 0.3785 25 1 -0.3634 0.8055 0.6382 26 1 -0.3634 0.1499 -1.0166 27 1 1.5816 2.0738 0.5809 28 1 3.1828 1.3085 0.4437 29 1 2.2751 1.7424 -1.0245 30 1 3.1713 -0.8754 1.2683 31 1 3.1716 -0.8746 -1.2686 32 1 2.9080 -3.2178 -2.1994 33 1 0.4723 -4.6438 -2.0950 34 1 0.4717 -3.6394 -3.5645 35 1 2.0713 -4.0443 -5.3474 36 1 3.5019 -5.6984 -6.4796 37 1 4.2101 -7.7338 -5.2889 38 1 2.0636 -6.4582 -1.8313 RHF calculation, no. of doubly occupied orbitals= 65 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 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 REAL300000721126.mol2 39 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 18:57:26 Heat of formation + Delta-G solvation = 219.656462 kcal Electronic energy + Delta-G solvation = -32348.542923 eV Core-core repulsion = 26779.162946 eV Total energy + Delta-G solvation = -5569.379978 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 340.111 amu Computer time = 51.53 seconds Orbital eigenvalues (eV) -44.38725 -44.24606 -44.19501 -44.10410 -43.55150 -41.66385 -41.11390 -39.38574 -37.61975 -36.09450 -34.81051 -33.07527 -32.43619 -30.45307 -28.29700 -28.01518 -25.37364 -23.99308 -22.84227 -22.23038 -20.52696 -19.25547 -18.33002 -17.92245 -17.32192 -17.02358 -16.64744 -16.08055 -15.77861 -15.66898 -15.36503 -15.24450 -15.20909 -14.98972 -14.87592 -14.77681 -14.62453 -14.46693 -14.23012 -14.18325 -14.14111 -13.98961 -13.95381 -13.90107 -13.77847 -13.62588 -13.62517 -13.61065 -13.29735 -13.07752 -12.85114 -12.73852 -12.34330 -12.20800 -11.94724 -11.38701 -11.05722 -10.97205 -10.77763 -10.71888 -10.40405 -10.25507 -10.14430 -10.09617 -9.48047 -5.26554 -4.81459 -3.10181 -0.71224 -0.55679 1.58798 1.79528 2.31377 2.63528 2.87688 2.93566 3.11337 3.30458 3.44941 3.64392 3.74597 3.82382 3.88580 3.98045 4.12335 4.24409 4.25308 4.36181 4.56749 4.61965 4.65581 4.73187 4.76846 4.86902 4.94747 4.96740 5.05438 5.13434 5.13947 5.18416 5.31215 5.43912 5.70333 6.55318 7.35417 8.10246 8.43037 Molecular weight = 340.11amu Principal moments of inertia in cm(-1) A = 0.016228 B = 0.003201 C = 0.002917 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1725.037645 B = 8746.106960 C = 9597.202169 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.095 4.095 2 C -0.077 4.077 3 C -0.102 4.102 4 C -0.204 4.204 5 C 0.501 3.499 6 O -0.729 6.729 7 O -0.735 6.735 8 C -0.160 4.160 9 C 0.550 3.450 10 O -0.570 6.570 11 N -0.713 5.713 12 C 0.161 3.839 13 C -0.041 4.041 14 C -0.050 4.050 15 C -0.020 4.020 16 C -0.096 4.096 17 C 0.322 3.678 18 F -0.218 7.218 19 F -0.151 7.151 20 F -0.170 7.170 21 F -0.154 7.154 22 F -0.172 7.172 23 C -0.115 4.115 24 H 0.024 0.976 25 H 0.048 0.952 26 H 0.065 0.935 27 H 0.064 0.936 28 H 0.070 0.930 29 H 0.090 0.910 30 H 0.125 0.875 31 H 0.168 0.832 32 H 0.413 0.587 33 H 0.045 0.955 34 H 0.124 0.876 35 H 0.216 0.784 36 H 0.243 0.757 37 H 0.196 0.804 38 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.697 3.502 -28.275 29.789 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 C -0.152 4.152 2 C -0.078 4.078 3 C -0.159 4.159 4 C -0.225 4.225 5 C 0.340 3.660 6 O -0.647 6.647 7 O -0.653 6.653 8 C -0.180 4.180 9 C 0.339 3.661 10 O -0.449 6.449 11 N -0.366 5.366 12 C 0.038 3.962 13 C -0.041 4.041 14 C -0.067 4.067 15 C -0.037 4.037 16 C -0.113 4.113 17 C 0.318 3.682 18 F -0.218 7.218 19 F -0.150 7.150 20 F -0.169 7.169 21 F -0.152 7.152 22 F -0.171 7.171 23 C -0.134 4.134 24 H 0.043 0.957 25 H 0.067 0.933 26 H 0.084 0.916 27 H 0.083 0.917 28 H 0.089 0.911 29 H 0.109 0.891 30 H 0.142 0.858 31 H 0.186 0.814 32 H 0.250 0.750 33 H 0.064 0.936 34 H 0.142 0.858 35 H 0.233 0.767 36 H 0.260 0.740 37 H 0.213 0.787 38 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges 7.571 3.309 -28.056 29.247 hybrid contribution 0.627 -2.029 2.145 3.019 sum 8.198 1.280 -25.911 27.207 Atomic orbital electron populations 1.21213 0.93151 1.00369 1.00501 1.21643 0.94792 0.91920 0.99450 1.21374 1.00016 0.90813 1.03647 1.23576 1.03018 1.02866 0.93047 1.18302 0.80910 0.86252 0.80504 1.90567 1.77234 1.23205 1.73659 1.90567 1.45885 1.85623 1.43227 1.22486 1.02671 0.99478 0.93392 1.19850 0.87795 0.81826 0.76667 1.90654 1.16606 1.76367 1.61290 1.45616 1.10760 1.26564 1.53701 1.20274 0.91655 0.87690 0.96581 1.19900 0.99007 0.90006 0.95213 1.22350 0.92189 1.01277 0.90925 1.22271 0.94002 0.85482 1.01923 1.22483 1.01504 1.00542 0.86778 1.27708 1.02501 0.55493 0.82496 1.99998 1.76926 1.84583 1.60254 1.99917 1.95503 1.92397 1.27168 1.99926 1.89837 1.67826 1.59290 1.99917 1.65940 1.99299 1.50089 1.99924 1.54893 1.86238 1.76052 1.21701 0.97110 0.90647 1.03915 0.95660 0.93316 0.91590 0.91676 0.91070 0.89085 0.85750 0.81444 0.75045 0.93640 0.85824 0.76690 0.74045 0.78699 0.83814 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 996. 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 C -0.10 -4.31 7.64 71.98 0.55 -3.76 16 2 C -0.08 -3.01 2.70 -52.18 -0.14 -3.15 16 3 C -0.10 -2.66 9.85 71.98 0.71 -1.95 16 4 C -0.20 -9.82 5.86 -11.54 -0.07 -9.89 16 5 C 0.50 33.51 5.62 71.24 0.40 33.91 16 6 O -0.73 -52.64 17.04 19.05 0.32 -52.32 16 7 O -0.73 -55.06 16.78 19.06 0.32 -54.74 16 8 C -0.16 -5.75 5.91 -11.54 -0.07 -5.82 16 9 C 0.55 21.37 5.99 87.66 0.53 21.89 16 10 O -0.57 -27.14 12.95 -3.01 -0.04 -27.18 16 11 N -0.71 -19.40 5.55 -466.79 -2.59 -21.99 16 12 C 0.16 3.46 5.80 85.63 0.50 3.96 16 13 C -0.04 -0.50 5.25 -19.87 -0.10 -0.61 16 14 C -0.05 0.01 9.70 22.27 0.22 0.23 16 15 C -0.02 0.07 10.05 22.27 0.22 0.29 16 16 C -0.10 -0.67 8.62 22.27 0.19 -0.48 16 17 C 0.32 6.46 4.82 22.27 0.11 6.57 16 18 F -0.22 -9.90 16.68 44.97 0.75 -9.15 16 19 F -0.15 -4.83 15.32 44.97 0.69 -4.15 16 20 F -0.17 -7.02 15.30 44.97 0.69 -6.33 16 21 F -0.15 -5.01 15.32 44.97 0.69 -4.32 16 22 F -0.17 -6.84 15.32 44.97 0.69 -6.16 16 23 C -0.12 -2.39 8.28 22.27 0.18 -2.20 16 24 H 0.02 1.44 4.70 -2.39 -0.01 1.43 16 25 H 0.05 2.04 7.99 -2.39 -0.02 2.02 16 26 H 0.07 2.66 7.51 -2.39 -0.02 2.65 16 27 H 0.06 1.68 7.97 -2.38 -0.02 1.66 16 28 H 0.07 1.65 7.90 -2.39 -0.02 1.63 16 29 H 0.09 1.77 8.14 -2.39 -0.02 1.75 16 30 H 0.12 5.29 8.05 -2.39 -0.02 5.27 16 31 H 0.17 3.97 8.14 -2.39 -0.02 3.95 16 32 H 0.41 8.55 8.46 -92.71 -0.78 7.76 16 33 H 0.05 1.42 8.09 -2.39 -0.02 1.40 16 34 H 0.12 1.94 8.09 -2.38 -0.02 1.92 16 35 H 0.22 -1.75 8.06 -2.91 -0.02 -1.78 16 36 H 0.24 -3.52 8.06 -2.91 -0.02 -3.55 16 37 H 0.20 0.88 7.40 -2.91 -0.02 0.86 16 38 H 0.14 4.24 7.40 -2.91 -0.02 4.22 16 Total: -1.00 -119.84 342.29 3.69 -116.15 By element: Atomic # 1 Polarization: 32.25 SS G_CDS: -1.06 Total: 31.19 kcal Atomic # 6 Polarization: 35.76 SS G_CDS: 3.22 Total: 38.98 kcal Atomic # 7 Polarization: -19.40 SS G_CDS: -2.59 Total: -21.99 kcal Atomic # 8 Polarization: -134.84 SS G_CDS: 0.61 Total: -134.23 kcal Atomic # 9 Polarization: -33.61 SS G_CDS: 3.51 Total: -30.10 kcal Total: -119.84 3.69 -116.15 kcal The number of atoms in the molecule is 38 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. REAL300000721126.mol2 39 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 335.810 kcal (2) G-P(sol) polarization free energy of solvation -119.841 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.969 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.687 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.154 kcal (6) G-S(sol) free energy of system = (1) + (5) 219.656 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 51.53 seconds