Wall clock time and date at job start Mon Jan 13 2020 19:21:03 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 1.21588 * 1 3 3 N 1.34772 * 119.99916 * 2 1 4 4 C 1.39984 * 120.00428 * 354.46177 * 3 2 1 5 5 C 1.38592 * 120.01730 * 335.16524 * 4 3 2 6 6 C 1.39247 * 119.83107 * 179.79958 * 5 4 3 7 7 C 1.48481 * 120.05904 * 180.21102 * 6 5 4 8 8 N 1.32847 * 126.65990 * 359.95106 * 7 6 5 9 9 N 1.28932 * 107.55064 * 179.84175 * 8 7 6 10 10 N 1.28728 * 109.10604 * 0.43600 * 9 8 7 11 11 N 1.28932 * 109.11238 * 359.72534 * 10 9 8 12 12 C 1.39293 * 119.87942 * 0.47591 * 6 5 4 13 13 C 1.38100 * 120.04339 * 359.74728 * 12 6 5 14 14 C 1.38337 * 120.16507 * 0.02793 * 13 12 6 15 15 F 1.35104 * 119.93767 * 179.97438 * 14 13 12 16 16 C 1.47694 * 119.99688 * 179.72020 * 2 1 3 17 17 C 1.39292 * 120.10430 * 179.72934 * 16 2 1 18 18 C 1.39148 * 119.75368 * 179.76996 * 17 16 2 19 Xx 1.57001 * 120.01638 * 180.24612 * 18 17 16 20 19 O 1.41997 * 119.99841 * 180.27863 * 19 18 17 21 20 O 1.41999 * 119.99646 * 0.28138 * 19 18 17 22 21 C 1.39615 * 119.97106 * 0.52746 * 18 17 16 23 22 C 1.37907 * 120.22155 * 359.72489 * 22 18 17 24 23 C 1.38482 * 120.24174 * 359.97438 * 23 22 18 25 24 F 1.35098 * 119.98516 * 180.02562 * 24 23 22 26 25 H 0.97003 * 119.99999 * 174.45350 * 3 2 1 27 26 H 1.08003 * 120.08211 * 0.02562 * 5 4 3 28 27 H 1.07999 * 119.97777 * 179.73131 * 12 6 5 29 28 H 1.08001 * 119.91444 * 179.97438 * 13 12 6 30 29 H 1.07998 * 120.12423 * 0.02562 * 17 16 2 31 30 H 0.96705 * 113.99421 * 180.02562 * 20 19 18 32 31 H 0.96705 * 113.99567 * 180.02562 * 21 19 18 33 32 H 1.07998 * 119.89208 * 179.69803 * 22 18 17 34 33 H 1.07994 * 119.87766 * 179.97438 * 23 22 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 1.2159 0.0000 0.0000 3 7 1.8897 1.1672 0.0000 4 6 1.1948 2.3767 -0.1170 5 6 -0.0483 2.4057 -0.7292 6 6 -0.7380 3.6102 -0.8397 7 6 -2.0722 3.6463 -1.4904 8 7 -2.7287 2.6156 -2.0114 9 7 -3.8471 3.0605 -2.4736 10 7 -3.9118 4.3300 -2.2705 11 7 -2.8384 4.7167 -1.6700 12 6 -0.1717 4.7822 -0.3437 13 6 1.0693 4.7483 0.2612 14 6 1.7541 3.5518 0.3762 15 9 2.9681 3.5240 0.9684 16 6 1.9543 -1.2791 0.0062 17 6 3.3472 -1.2817 0.0006 18 6 4.0355 -2.4910 0.0114 19 8 6.3075 -3.7354 0.0159 20 8 6.3233 -1.2760 0.0055 21 6 3.3294 -3.6954 0.0167 22 6 1.9503 -3.6916 0.0170 23 6 1.2562 -2.4933 0.0126 24 9 -0.0948 -2.4956 0.0134 25 1 2.8564 1.1692 0.0812 26 1 -0.4825 1.4956 -1.1162 27 1 -0.7034 5.7181 -0.4325 28 1 1.5066 5.6583 0.6447 29 1 3.8910 -0.3487 -0.0080 30 1 7.2699 -3.6405 0.0156 31 1 7.2844 -1.3833 0.0052 32 1 3.8649 -4.6333 0.0201 33 1 1.4097 -4.6265 0.0207 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 No. of singly occupied orbitals= 1 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. 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 REAL300019814578.mol2 34 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 19:21:03 Heat of formation + Delta-G solvation = 115.406430 kcal Electronic energy + Delta-G solvation = -28920.839231 eV Core-core repulsion = 24048.971050 eV Total energy + Delta-G solvation = -4871.868181 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 333.081 amu Computer time = 4.65 seconds Orbital eigenvalues (eV) -49.67557 -48.80492 -41.22936 -41.06824 -39.58813 -38.08913 -35.23029 -32.93357 -32.46958 -31.88052 -31.45615 -31.07201 -30.77739 -29.61238 -28.11842 -25.34881 -23.82170 -23.24116 -22.53938 -21.08094 -20.35100 -20.04933 -18.94148 -17.97969 -17.70368 -17.17338 -16.68008 -16.58168 -15.90435 -15.67464 -15.49129 -15.30455 -15.11373 -14.94218 -14.60805 -14.38805 -14.27211 -14.21193 -14.09534 -13.62502 -13.50998 -12.97337 -12.66269 -12.53093 -12.28508 -11.74126 -11.46666 -10.78923 -10.62734 -10.53889 -10.49899 -10.35212 -10.08027 -9.96406 -9.32965 -9.09120 -9.02645 -8.52576 -8.49795 -8.18919 -7.28660 -5.67774 -2.53786 -0.55069 -0.23708 1.19337 1.45587 1.89688 2.33898 2.68463 3.00159 3.25601 3.42372 3.62638 3.64931 3.88637 4.23882 4.31359 4.41009 4.51206 4.69806 4.72554 4.78763 4.93853 5.00264 5.05995 5.32465 5.38418 5.46899 5.70957 6.03170 6.22754 6.37305 6.44529 6.74900 6.93002 7.07468 7.13092 7.25931 7.42720 7.61710 7.81420 7.84755 8.40789 11.18050 Molecular weight = 333.08amu Principal moments of inertia in cm(-1) A = 0.013921 B = 0.003530 C = 0.002908 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2010.898031 B = 7930.427626 C = 9626.965687 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.465 6.465 2 C 0.557 3.443 3 N -0.655 5.655 4 C 0.108 3.892 5 C -0.088 4.088 6 C 0.063 3.937 7 C 0.076 3.924 8 N -0.361 5.361 9 N -0.188 5.188 10 N -0.189 5.189 11 N -0.367 5.367 12 C -0.089 4.089 13 C -0.130 4.130 14 C 0.052 3.948 15 F -0.145 7.145 16 C -0.130 4.130 17 C -0.052 4.052 18 C 0.291 3.709 19 O -0.658 6.658 20 O -0.646 6.646 21 C -0.052 4.052 22 C -0.119 4.119 23 C 0.182 3.818 24 F -0.083 7.083 25 H 0.412 0.588 26 H 0.163 0.837 27 H 0.143 0.857 28 H 0.140 0.860 29 H 0.181 0.819 30 H 0.337 0.663 31 H 0.339 0.661 32 H 0.186 0.814 33 H 0.187 0.813 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.164 -13.330 7.071 22.854 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 -0.338 6.338 2 C 0.343 3.657 3 N -0.300 5.300 4 C 0.014 3.986 5 C -0.110 4.110 6 C 0.058 3.942 7 C -0.201 4.201 8 N -0.226 5.226 9 N -0.179 5.179 10 N -0.179 5.179 11 N -0.233 5.233 12 C -0.109 4.109 13 C -0.149 4.149 14 C 0.030 3.970 15 F -0.124 7.124 16 C -0.135 4.135 17 C -0.071 4.071 18 C 0.279 3.721 19 O -0.487 6.487 20 O -0.475 6.475 21 C -0.070 4.070 22 C -0.138 4.138 23 C 0.161 3.839 24 F -0.060 7.060 25 H 0.249 0.751 26 H 0.181 0.819 27 H 0.161 0.839 28 H 0.157 0.843 29 H 0.198 0.802 30 H 0.173 0.827 31 H 0.175 0.825 32 H 0.203 0.797 33 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges 13.735 -13.337 6.553 20.235 hybrid contribution 3.647 0.006 0.532 3.685 sum 17.381 -13.332 7.085 23.023 Atomic orbital electron populations 1.91026 1.11670 1.85798 1.45282 1.17544 0.87232 0.82464 0.78478 1.43023 1.10884 1.03995 1.72135 1.17413 0.95025 0.83362 1.02795 1.21339 0.92165 1.00147 0.97335 1.17535 0.90181 0.92106 0.94337 1.23573 0.97771 0.89474 1.09272 1.74916 1.02913 1.29229 1.15591 1.77965 1.13435 1.05367 1.21172 1.77945 1.16460 1.07073 1.16466 1.74856 1.01680 1.28477 1.18298 1.21146 0.93920 0.99031 0.96847 1.20814 0.95635 0.96155 1.02309 1.17282 0.83326 0.93895 1.02544 1.91435 1.41604 1.97272 1.82059 1.19925 0.89149 0.94761 1.09622 1.21467 0.89718 1.00089 0.95776 1.28367 0.44227 0.92319 1.07181 1.93482 1.23265 1.31928 1.99984 1.93481 1.23500 1.30555 1.99983 1.21531 0.90547 0.99587 0.95348 1.21173 0.89758 0.99007 1.03844 1.17970 0.79110 0.92234 0.94618 1.91766 1.25697 1.96960 1.91600 0.75082 0.81941 0.83934 0.84266 0.80221 0.82747 0.82507 0.79732 0.79560 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 62. 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 -0.47 -8.08 12.49 5.29 0.07 -8.02 16 2 C 0.56 7.18 7.57 -12.40 -0.09 7.09 16 3 N -0.65 -8.14 5.25 -10.73 -0.06 -8.19 16 4 C 0.11 1.73 6.43 -83.66 -0.54 1.19 16 5 C -0.09 -1.75 8.37 -39.08 -0.33 -2.08 16 6 C 0.06 1.39 5.87 -104.91 -0.62 0.78 16 7 C 0.08 2.12 7.93 -156.44 -1.24 0.88 16 8 N -0.36 -10.84 12.15 32.14 0.39 -10.45 16 9 N -0.19 -5.91 13.45 60.35 0.81 -5.09 16 10 N -0.19 -5.87 13.45 60.35 0.81 -5.06 16 11 N -0.37 -10.80 12.15 32.14 0.39 -10.41 16 12 C -0.09 -1.63 9.69 -39.24 -0.38 -2.01 16 13 C -0.13 -1.94 10.00 -39.60 -0.40 -2.34 16 14 C 0.05 0.77 7.31 -39.20 -0.29 0.49 16 15 F -0.14 -1.95 16.80 2.25 0.04 -1.91 16 16 C -0.13 -1.13 5.87 -104.96 -0.62 -1.75 16 17 C -0.05 -0.38 9.23 -38.85 -0.36 -0.74 16 18 C 0.29 2.29 9.79 -38.73 -0.38 1.91 16 19 O -0.66 -8.63 17.23 -57.73 -0.99 -9.62 16 20 O -0.65 -8.80 17.23 -57.73 -0.99 -9.79 16 21 C -0.05 -0.24 9.74 -39.19 -0.38 -0.63 16 22 C -0.12 -0.45 10.00 -39.61 -0.40 -0.85 16 23 C 0.18 1.38 7.29 -38.81 -0.28 1.10 16 24 F -0.08 -0.89 15.54 2.25 0.03 -0.86 16 25 H 0.41 3.79 6.49 -40.82 -0.26 3.52 16 26 H 0.16 3.56 5.60 -52.48 -0.29 3.27 16 27 H 0.14 2.60 7.88 -52.49 -0.41 2.18 16 28 H 0.14 1.64 8.06 -52.49 -0.42 1.22 16 29 H 0.18 1.21 6.12 -52.49 -0.32 0.89 16 30 H 0.34 3.52 8.90 45.56 0.41 3.93 16 31 H 0.34 3.65 8.90 45.56 0.41 4.05 16 32 H 0.19 0.63 7.76 -52.49 -0.41 0.22 16 33 H 0.19 0.10 8.06 -52.49 -0.42 -0.33 16 LS Contribution 318.62 15.07 4.80 4.80 Total: -1.00 -39.87 318.62 -2.73 -42.60 By element: Atomic # 1 Polarization: 20.69 SS G_CDS: -1.73 Total: 18.96 kcal Atomic # 6 Polarization: 9.34 SS G_CDS: -6.29 Total: 3.04 kcal Atomic # 7 Polarization: -41.55 SS G_CDS: 2.35 Total: -39.20 kcal Atomic # 8 Polarization: -25.51 SS G_CDS: -1.92 Total: -27.43 kcal Atomic # 9 Polarization: -2.84 SS G_CDS: 0.07 Total: -2.77 kcal Total LS contribution 4.80 Total: 4.80 kcal Total: -39.87 -2.73 -42.60 kcal The number of atoms in the molecule is 33 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. REAL300019814578.mol2 34 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 158.008 kcal (2) G-P(sol) polarization free energy of solvation -39.872 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 118.136 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.730 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.602 kcal (6) G-S(sol) free energy of system = (1) + (5) 115.406 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.65 seconds