Wall clock time and date at job start Mon Jan 13 2020 17:38:47 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 1.21929 * 1 3 3 O 1.21926 * 120.00040 * 2 1 4 4 C 1.50698 * 119.99900 * 179.71686 * 2 1 3 5 5 H 1.08997 * 109.64370 * 270.00020 * 4 2 1 6 6 C 1.53021 * 109.64126 * 30.42418 * 4 2 1 7 7 C 1.50072 * 110.15025 * 169.12102 * 6 4 2 8 8 C 1.29439 * 124.06829 * 342.88547 * 7 6 4 9 9 C 1.50066 * 124.08374 * 0.47383 * 8 7 6 10 10 C 1.52991 * 110.27974 * 342.97862 * 9 8 7 11 11 H 1.09005 * 109.64004 * 169.12105 * 10 9 8 12 12 C 1.50701 * 109.63983 * 289.53568 * 10 9 8 13 13 O 1.21285 * 120.00028 * 30.31081 * 12 10 9 14 14 N 1.34781 * 119.99838 * 210.30252 * 12 10 9 15 15 C 1.39921 * 119.99901 * 184.57699 * 14 12 10 16 16 C 1.38856 * 120.07037 * 144.41015 * 15 14 12 17 17 C 1.38132 * 119.92788 * 180.02562 * 16 15 14 18 18 C 1.38256 * 120.07121 * 0.02562 * 17 16 15 19 19 C 1.38298 * 120.14427 * 0.02562 * 18 17 16 20 Xx 1.81001 * 119.96821 * 179.97438 * 19 18 17 21 20 F 9.39319 * 106.88992 * 256.47814 * 2 1 3 22 21 F 1.61004 * 89.99817 * 314.99924 * 20 19 18 23 22 F 1.61004 * 90.00183 * 134.99924 * 20 19 18 24 23 F 1.60997 * 89.99908 * 45.00049 * 20 19 18 25 24 F 1.60997 * 90.00092 * 225.00049 * 20 19 18 26 25 C 1.38096 * 120.06955 * 359.67357 * 19 18 17 27 26 H 1.09007 * 109.35847 * 289.32775 * 6 4 2 28 27 H 1.08999 * 109.36519 * 48.90786 * 6 4 2 29 28 H 1.08001 * 117.96396 * 162.87209 * 7 6 4 30 29 H 1.08004 * 117.95707 * 180.44809 * 8 7 6 31 30 H 1.09001 * 109.35870 * 103.04615 * 9 8 7 32 31 H 1.08996 * 109.36117 * 222.63849 * 9 8 7 33 32 H 0.96997 * 119.99613 * 4.58056 * 14 12 10 34 33 H 1.08000 * 120.03499 * 359.97438 * 16 15 14 35 34 H 1.08003 * 119.96197 * 180.02562 * 17 16 15 36 35 H 1.08007 * 119.93167 * 179.97438 * 18 17 16 37 36 H 1.08003 * 120.03621 * 180.02562 * 26 19 18 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 0.0064 5 1 2.1560 -1.6173 1.0345 6 6 1.1537 -2.3755 -0.7181 7 6 1.9924 -3.5977 -0.9524 8 6 3.2849 -3.6139 -0.8854 9 6 4.1250 -2.4153 -0.5541 10 6 3.3094 -1.1324 -0.7259 11 1 3.8576 -0.2904 -0.3030 12 6 3.0546 -0.8865 -2.1907 13 8 2.9621 -1.8231 -2.9557 14 7 2.9294 0.3742 -2.6506 15 6 2.5980 0.6002 -3.9911 16 6 1.7829 1.6703 -4.3354 17 6 1.4572 1.8904 -5.6597 18 6 1.9415 1.0463 -6.6417 19 6 2.7528 -0.0210 -6.3020 20 9 3.9483 -2.1015 -8.7389 21 9 1.9223 -1.1708 -8.2658 22 9 4.8449 -1.0762 -6.9171 23 9 3.7606 0.1525 -8.4979 24 9 3.0066 -2.3995 -6.6849 25 6 3.0871 -0.2429 -4.9806 26 1 0.2889 -2.6418 -0.1102 27 1 0.8122 -1.9826 -1.6757 28 1 1.4860 -4.5212 -1.1916 29 1 3.7903 -4.5484 -1.0796 30 1 4.4658 -2.4873 0.4787 31 1 4.9899 -2.3860 -1.2167 32 1 3.0690 1.1248 -2.0523 33 1 1.4032 2.3293 -3.5686 34 1 0.8236 2.7228 -5.9281 35 1 1.6851 1.2202 -7.6764 36 1 3.7210 -1.0763 -4.7160 RHF calculation, no. of doubly occupied orbitals= 64 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674685.mol2 37 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 17:38:47 Heat of formation + Delta-G solvation = 219.540204 kcal Electronic energy + Delta-G solvation = -33073.109184 eV Core-core repulsion = 27531.035643 eV Total energy + Delta-G solvation = -5542.073541 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 338.095 amu Computer time = 36.40 seconds Orbital eigenvalues (eV) -44.35496 -44.21706 -44.15372 -44.06304 -43.48916 -42.44386 -40.91360 -39.42419 -37.90359 -36.11746 -34.84767 -32.68724 -32.41503 -31.71686 -30.95014 -25.83901 -24.73652 -24.23945 -23.31771 -21.77720 -20.00813 -19.54807 -18.69753 -18.04760 -17.45236 -17.22538 -17.04038 -16.31097 -15.72709 -15.60920 -15.40433 -15.26037 -15.22498 -15.06883 -14.96039 -14.85712 -14.73338 -14.32851 -14.16018 -14.12644 -14.08137 -14.00059 -13.90689 -13.86978 -13.63980 -13.58953 -13.56792 -13.46258 -13.40818 -13.23535 -12.69648 -12.25953 -12.00837 -11.86418 -11.78128 -11.39872 -11.36158 -10.99294 -10.74916 -10.20908 -10.12412 -9.84200 -9.77537 -9.40160 -5.22744 -4.77055 -3.17694 -0.72989 -0.51182 1.24115 1.48898 1.67991 2.00998 2.79929 3.00389 3.09153 3.32399 3.57995 3.60683 3.67973 3.70571 3.75703 4.19228 4.25416 4.29706 4.39214 4.40015 4.43787 4.47544 4.66970 4.68716 4.73672 4.86651 4.89784 4.93212 5.03367 5.10737 5.24058 5.25697 5.74719 6.05660 6.11198 6.84187 8.07350 8.43537 Molecular weight = 338.10amu Principal moments of inertia in cm(-1) A = 0.015038 B = 0.004508 C = 0.003890 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1861.470021 B = 6210.006085 C = 7195.873036 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.733 6.733 2 C 0.484 3.516 3 O -0.709 6.709 4 C -0.137 4.137 5 H 0.094 0.906 6 C -0.059 4.059 7 C -0.161 4.161 8 C -0.142 4.142 9 C -0.071 4.071 10 C -0.083 4.083 11 H 0.113 0.887 12 C 0.525 3.475 13 O -0.532 6.532 14 N -0.656 5.656 15 C 0.203 3.797 16 C -0.114 4.114 17 C 0.002 3.998 18 C -0.117 4.117 19 C 0.351 3.649 20 F -0.224 7.224 21 F -0.156 7.156 22 F -0.174 7.174 23 F -0.148 7.148 24 F -0.162 7.162 25 C -0.152 4.152 26 H 0.059 0.941 27 H 0.036 0.964 28 H 0.107 0.893 29 H 0.121 0.879 30 H 0.108 0.892 31 H 0.085 0.915 32 H 0.438 0.562 33 H 0.191 0.809 34 H 0.247 0.753 35 H 0.202 0.798 36 H 0.165 0.835 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.013 5.757 -5.771 9.086 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 -0.651 6.651 2 C 0.322 3.678 3 O -0.626 6.626 4 C -0.158 4.158 5 H 0.112 0.888 6 C -0.097 4.097 7 C -0.179 4.179 8 C -0.160 4.160 9 C -0.108 4.108 10 C -0.104 4.104 11 H 0.131 0.869 12 C 0.314 3.686 13 O -0.407 6.407 14 N -0.303 5.303 15 C 0.105 3.895 16 C -0.134 4.134 17 C -0.015 4.015 18 C -0.135 4.135 19 C 0.345 3.655 20 F -0.224 7.224 21 F -0.154 7.154 22 F -0.172 7.172 23 F -0.147 7.147 24 F -0.161 7.161 25 C -0.173 4.173 26 H 0.077 0.923 27 H 0.054 0.946 28 H 0.125 0.875 29 H 0.139 0.861 30 H 0.126 0.874 31 H 0.104 0.896 32 H 0.281 0.719 33 H 0.208 0.792 34 H 0.263 0.737 35 H 0.219 0.781 36 H 0.183 0.817 Dipole moment (debyes) X Y Z Total from point charges 3.755 5.425 -6.140 9.013 hybrid contribution 0.588 -1.323 -0.488 1.528 sum 4.343 4.102 -6.628 8.923 Atomic orbital electron populations 1.90629 1.20259 1.91243 1.63008 1.18782 0.85965 0.87745 0.75270 1.90501 1.73795 1.35423 1.62892 1.22049 0.94880 0.98844 1.00010 0.88826 1.20019 0.97587 0.93580 0.98478 1.21952 0.95958 0.97720 1.02266 1.22020 0.94713 0.99243 1.00014 1.20442 0.96945 0.89737 1.03696 1.21220 0.97945 1.01596 0.89680 0.86943 1.21256 0.73906 0.81703 0.91713 1.90702 1.48614 1.42761 1.58662 1.43938 1.68064 1.10641 1.07655 1.17659 0.94611 0.94561 0.82628 1.22163 0.94034 0.97010 1.00160 1.21953 0.96384 0.96355 0.86827 1.22359 0.94928 0.89781 1.06479 1.27315 0.98297 0.75475 0.64388 2.00000 1.84804 1.79549 1.58044 1.99916 1.56970 1.79326 1.79224 1.99921 1.73364 1.95801 1.48127 1.99917 1.90827 1.48093 1.75826 1.99926 1.97925 1.78816 1.39409 1.21471 1.04579 1.04762 0.86446 0.92252 0.94590 0.87476 0.86134 0.87441 0.89608 0.71881 0.79185 0.73659 0.78131 0.81748 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 772. 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 -0.73 -46.49 17.28 19.02 0.33 -46.16 16 2 C 0.48 26.37 6.95 71.24 0.49 26.87 16 3 O -0.71 -38.71 15.50 19.04 0.30 -38.41 16 4 C -0.14 -5.85 2.49 -11.40 -0.03 -5.88 16 5 H 0.09 3.77 8.13 -2.39 -0.02 3.75 16 6 C -0.06 -2.51 4.28 29.66 0.13 -2.38 16 7 C -0.16 -5.64 8.96 27.04 0.24 -5.40 16 8 C -0.14 -4.36 8.74 27.04 0.24 -4.12 16 9 C -0.07 -2.00 5.37 29.65 0.16 -1.85 16 10 C -0.08 -2.89 2.27 -11.41 -0.03 -2.92 16 11 H 0.11 3.68 7.64 -2.38 -0.02 3.66 16 12 C 0.52 18.87 5.24 87.66 0.46 19.33 16 13 O -0.53 -21.04 11.40 -3.05 -0.03 -21.08 16 14 N -0.66 -20.24 5.01 -303.50 -1.52 -21.76 16 15 C 0.20 5.19 6.29 38.15 0.24 5.43 16 16 C -0.11 -1.80 9.97 22.39 0.22 -1.58 16 17 C 0.00 0.02 10.04 22.25 0.22 0.24 16 18 C -0.12 -1.79 8.62 22.29 0.19 -1.60 16 19 C 0.35 9.46 4.82 22.25 0.11 9.56 16 20 F -0.22 -10.44 16.66 44.97 0.75 -9.69 16 21 F -0.16 -5.72 15.31 44.97 0.69 -5.03 16 22 F -0.17 -7.06 15.29 44.97 0.69 -6.38 16 23 F -0.15 -5.14 15.30 44.97 0.69 -4.45 16 24 F -0.16 -7.11 15.33 44.97 0.69 -6.42 16 25 C -0.15 -4.43 7.27 22.39 0.16 -4.27 16 26 H 0.06 2.58 8.14 -2.38 -0.02 2.56 16 27 H 0.04 1.70 7.12 -2.39 -0.02 1.69 16 28 H 0.11 3.42 8.06 -2.91 -0.02 3.39 16 29 H 0.12 3.15 8.06 -2.91 -0.02 3.12 16 30 H 0.11 2.48 8.14 -2.39 -0.02 2.46 16 31 H 0.09 2.18 8.11 -2.39 -0.02 2.16 16 32 H 0.44 13.06 7.53 -92.71 -0.70 12.36 16 33 H 0.19 2.51 8.06 -2.91 -0.02 2.49 16 34 H 0.25 -0.85 8.06 -2.91 -0.02 -0.88 16 35 H 0.20 2.19 7.39 -2.91 -0.02 2.17 16 36 H 0.17 5.82 5.61 -2.91 -0.02 5.81 16 Total: -1.00 -87.62 318.39 4.44 -83.18 By element: Atomic # 1 Polarization: 45.70 SS G_CDS: -0.94 Total: 44.75 kcal Atomic # 6 Polarization: 28.63 SS G_CDS: 2.81 Total: 31.44 kcal Atomic # 7 Polarization: -20.24 SS G_CDS: -1.52 Total: -21.76 kcal Atomic # 8 Polarization: -106.24 SS G_CDS: 0.59 Total: -105.65 kcal Atomic # 9 Polarization: -35.46 SS G_CDS: 3.50 Total: -31.96 kcal Total: -87.62 4.44 -83.18 kcal The number of atoms in the molecule is 36 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. REAL300000674685.mol2 37 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 302.719 kcal (2) G-P(sol) polarization free energy of solvation -87.620 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.099 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.442 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -83.179 kcal (6) G-S(sol) free energy of system = (1) + (5) 219.540 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.40 seconds