Wall clock time and date at job start Tue Jan 14 2020 12:04:24 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53779 * 113.61742 * 52.49689 * 4 2 1 6 6 C 1.53783 * 87.08346 * 139.98543 * 5 4 2 7 7 N 1.46493 * 113.61491 * 220.02210 * 6 5 4 8 8 C 1.39677 * 120.00138 * 204.99333 * 7 6 5 9 9 C 1.38893 * 120.07433 * 0.28704 * 8 7 6 10 10 C 1.38120 * 119.92730 * 179.97438 * 9 8 7 11 11 C 1.38261 * 120.07382 * 359.97438 * 10 9 8 12 12 C 1.38307 * 120.15248 * 0.02576 * 11 10 9 13 Xx 1.80997 * 119.96409 * 180.02562 * 12 11 10 14 13 F 9.08327 * 144.29534 * 291.03586 * 5 1 2 15 14 F 1.60998 * 89.99843 * 314.99796 * 13 12 11 16 15 F 1.60998 * 90.00156 * 134.99796 * 13 12 11 17 16 F 1.60997 * 90.00190 * 44.99628 * 13 12 11 18 17 F 1.60997 * 89.99810 * 224.99628 * 13 12 11 19 18 C 1.38085 * 120.07279 * 359.69706 * 12 11 10 20 19 C 1.53783 * 113.62054 * 150.00065 * 4 2 1 21 20 H 1.09008 * 112.84690 * 281.19342 * 4 2 1 22 21 H 1.08999 * 113.61749 * 254.53878 * 5 4 2 23 22 H 1.09005 * 113.60936 * 25.43582 * 5 4 2 24 23 H 1.08995 * 113.61183 * 89.19999 * 6 5 4 25 24 H 0.97008 * 120.00378 * 25.00449 * 7 6 5 26 25 H 1.08006 * 120.03298 * 359.94642 * 9 8 7 27 26 H 1.08000 * 119.96126 * 179.97438 * 10 9 8 28 27 H 1.08001 * 119.92250 * 179.97438 * 11 10 9 29 28 H 1.07998 * 120.03809 * 180.02562 * 19 12 11 30 29 H 1.09006 * 113.60835 * 334.56441 * 20 4 2 31 30 H 1.09001 * 113.61475 * 105.46505 * 20 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 1.5381 -2.2727 -1.1071 6 6 3.0260 -2.6226 -1.2759 7 7 3.4362 -2.7835 -2.6730 8 6 4.5409 -3.5774 -2.9896 9 6 5.2482 -4.2197 -1.9815 10 6 6.3398 -5.0045 -2.2980 11 6 6.7285 -5.1513 -3.6167 12 6 6.0266 -4.5131 -4.6231 13 9 6.9975 -4.8817 -7.8816 14 9 8.0739 -4.4805 -5.9175 15 9 5.0050 -4.9384 -6.7780 16 9 6.7109 -6.2935 -6.1165 17 9 6.3679 -3.1254 -6.5790 18 6 4.9308 -3.7317 -4.3142 19 6 3.3376 -1.2317 -0.6987 20 1 2.0156 -1.7644 0.9938 21 1 0.9316 -3.1050 -0.7500 22 1 1.1056 -1.7741 -1.9746 23 1 3.3561 -3.4444 -0.6405 24 1 2.9406 -2.3386 -3.3784 25 1 4.9450 -4.1054 -0.9512 26 1 6.8904 -5.5039 -1.5146 27 1 7.5828 -5.7652 -3.8614 28 1 4.3828 -3.2339 -5.1005 29 1 3.3971 -0.4485 -1.4546 30 1 4.1839 -1.2235 -0.0118 RHF calculation, no. of doubly occupied orbitals= 54 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300014426679.mol2 31 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:04:24 Heat of formation + Delta-G solvation = 291.473629 kcal Electronic energy + Delta-G solvation = -24172.144412 eV Core-core repulsion = 19363.862231 eV Total energy + Delta-G solvation = -4808.282181 eV No. of doubly occupied orbitals = 54 Molecular weight (most abundant/longest-lived isotopes) = 284.080 amu Computer time = 13.36 seconds Orbital eigenvalues (eV) -42.96475 -42.84559 -42.73228 -42.66858 -42.37171 -40.63134 -38.97616 -36.52305 -34.47483 -32.32206 -31.74864 -29.65747 -25.30250 -25.25055 -23.52627 -22.14119 -19.93370 -18.25793 -17.54688 -16.94847 -16.21862 -15.25207 -14.89870 -14.71245 -14.59887 -14.09357 -13.77454 -13.60915 -13.38976 -13.35338 -13.09112 -13.04875 -12.89303 -12.77500 -12.73770 -12.60812 -12.38358 -12.29874 -12.27505 -12.18412 -12.15828 -12.04869 -10.96709 -10.92952 -10.75183 -10.50941 -10.45950 -10.16242 -9.96670 -9.90864 -8.15002 -7.75169 -7.63898 -7.14103 -3.90260 -3.41167 -2.31068 0.13707 0.49084 2.72717 2.78933 3.69406 3.94701 4.11669 4.30476 4.42242 4.68049 4.86189 4.91372 4.95795 5.19908 5.33545 5.40144 5.48716 5.53618 5.56667 5.88582 6.11833 6.15691 6.34912 6.42662 6.67455 6.72333 7.02789 7.16915 10.44134 10.82369 Molecular weight = 284.08amu Principal moments of inertia in cm(-1) A = 0.030354 B = 0.003874 C = 0.003711 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 922.231922 B = 7225.326428 C = 7543.486368 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.697 6.697 2 C 0.500 3.500 3 O -0.695 6.695 4 C -0.175 4.175 5 C -0.115 4.115 6 C 0.108 3.892 7 N -0.703 5.703 8 C 0.285 3.715 9 C -0.189 4.189 10 C -0.010 4.010 11 C -0.187 4.187 12 C 0.433 3.567 13 F -0.149 7.149 14 F -0.169 7.169 15 F -0.171 7.171 16 F -0.173 7.173 17 F -0.164 7.164 18 C -0.217 4.217 19 C -0.122 4.122 20 H 0.087 0.913 21 H 0.070 0.930 22 H 0.084 0.916 23 H 0.110 0.890 24 H 0.412 0.588 25 H 0.163 0.837 26 H 0.177 0.823 27 H 0.176 0.824 28 H 0.179 0.821 29 H 0.088 0.912 30 H 0.064 0.936 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.160 -15.654 -2.638 19.997 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 -0.613 6.613 2 C 0.335 3.665 3 O -0.611 6.611 4 C -0.196 4.196 5 C -0.153 4.153 6 C 0.004 3.996 7 N -0.326 5.326 8 C 0.175 3.825 9 C -0.211 4.211 10 C -0.028 4.028 11 C -0.207 4.207 12 C 0.427 3.573 13 F -0.149 7.149 14 F -0.168 7.168 15 F -0.169 7.169 16 F -0.172 7.172 17 F -0.163 7.163 18 C -0.240 4.240 19 C -0.161 4.161 20 H 0.105 0.895 21 H 0.089 0.911 22 H 0.102 0.898 23 H 0.128 0.872 24 H 0.249 0.751 25 H 0.180 0.820 26 H 0.194 0.806 27 H 0.193 0.807 28 H 0.196 0.804 29 H 0.106 0.894 30 H 0.083 0.917 Dipole moment (debyes) X Y Z Total from point charges 11.816 -15.227 -2.377 19.420 hybrid contribution 0.350 -0.262 -1.764 1.817 sum 12.166 -15.489 -4.141 20.126 Atomic orbital electron populations 1.90641 1.17949 1.90399 1.62334 1.17980 0.86137 0.85891 0.76479 1.90639 1.74065 1.34142 1.62215 1.23527 0.96680 1.02369 0.97050 1.23040 0.92830 0.99197 1.00231 1.23249 0.97692 0.98871 0.79753 1.45399 1.28026 1.49411 1.09756 1.17371 0.88317 0.89773 0.87060 1.21350 0.97838 1.01243 1.00686 1.21030 0.95262 0.96108 0.90401 1.21548 1.06057 1.06636 0.86457 1.26291 0.93814 1.01035 0.36169 2.00000 1.71358 1.45286 1.98228 1.99920 1.59388 1.70840 1.86623 1.99920 1.44726 1.74889 1.97356 1.99920 1.85516 1.36123 1.95627 1.99920 1.93635 1.29040 1.93678 1.20905 0.99649 1.07027 0.96383 1.23237 0.98077 0.94837 0.99973 0.89500 0.91142 0.89781 0.87218 0.75090 0.81981 0.80637 0.80713 0.80416 0.89360 0.91683 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 467. 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 -0.70 -23.61 17.88 -20.23 -0.36 -23.97 16 2 C 0.50 15.16 7.47 36.00 0.27 15.42 16 3 O -0.69 -23.36 17.42 -20.23 -0.35 -23.72 16 4 C -0.17 -3.67 4.23 -90.96 -0.38 -4.06 16 5 C -0.11 -1.88 7.29 -25.92 -0.19 -2.06 16 6 C 0.11 1.28 4.05 -67.12 -0.27 1.00 16 7 N -0.70 -6.89 5.53 -51.38 -0.28 -7.17 16 8 C 0.29 2.35 6.65 -83.78 -0.56 1.79 16 9 C -0.19 -1.10 9.26 -39.38 -0.36 -1.46 16 10 C -0.01 -0.04 10.04 -39.62 -0.40 -0.44 16 11 C -0.19 -1.33 8.62 -39.55 -0.34 -1.67 16 12 C 0.43 4.62 4.82 -39.61 -0.19 4.43 16 13 F -0.15 -3.00 16.66 2.25 0.04 -2.96 16 14 F -0.17 -2.78 15.30 2.25 0.03 -2.74 16 15 F -0.17 -2.92 15.30 2.25 0.03 -2.88 16 16 F -0.17 -2.82 15.31 2.25 0.03 -2.79 16 17 F -0.16 -2.85 15.31 2.25 0.03 -2.81 16 18 C -0.22 -2.04 8.47 -39.38 -0.33 -2.37 16 19 C -0.12 -2.03 7.10 -25.92 -0.18 -2.22 16 20 H 0.09 1.67 8.14 -51.92 -0.42 1.25 16 21 H 0.07 1.04 8.14 -51.93 -0.42 0.62 16 22 H 0.08 1.49 8.07 -51.93 -0.42 1.07 16 23 H 0.11 0.96 6.13 -51.93 -0.32 0.64 16 24 H 0.41 3.93 8.74 -40.82 -0.36 3.57 16 25 H 0.16 0.71 6.05 -52.48 -0.32 0.40 16 26 H 0.18 0.08 8.06 -52.49 -0.42 -0.35 16 27 H 0.18 1.11 7.39 -52.49 -0.39 0.72 16 28 H 0.18 1.70 7.39 -52.49 -0.39 1.31 16 29 H 0.09 1.68 7.98 -51.93 -0.41 1.26 16 30 H 0.06 0.96 8.14 -51.93 -0.42 0.54 16 LS Contribution 280.94 15.07 4.23 4.23 Total: -1.00 -41.58 280.94 -3.83 -45.41 By element: Atomic # 1 Polarization: 15.32 SS G_CDS: -4.29 Total: 11.03 kcal Atomic # 6 Polarization: 11.31 SS G_CDS: -2.95 Total: 8.37 kcal Atomic # 7 Polarization: -6.89 SS G_CDS: -0.28 Total: -7.17 kcal Atomic # 8 Polarization: -46.97 SS G_CDS: -0.71 Total: -47.69 kcal Atomic # 9 Polarization: -14.36 SS G_CDS: 0.18 Total: -14.19 kcal Total LS contribution 4.23 Total: 4.23 kcal Total: -41.58 -3.83 -45.41 kcal The number of atoms in the molecule is 30 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. REAL300014426679.mol2 31 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 336.886 kcal (2) G-P(sol) polarization free energy of solvation -41.584 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 295.301 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.828 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.412 kcal (6) G-S(sol) free energy of system = (1) + (5) 291.474 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.36 seconds