Wall clock time and date at job start Tue Jan 14 2020 13:40:55 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 1.21925 * 1 3 3 O 1.21930 * 120.00067 * 2 1 4 4 C 1.50703 * 120.00145 * 179.72754 * 2 1 3 5 5 H 1.08992 * 109.49923 * 119.99769 * 4 2 1 6 6 C 1.53037 * 109.49605 * 240.06334 * 4 2 1 7 7 C 1.53042 * 109.53739 * 181.31147 * 6 4 2 8 8 C 1.53190 * 109.31546 * 298.63574 * 7 6 4 9 9 N 1.46929 * 108.77181 * 54.63125 * 8 7 6 10 10 C 1.34779 * 120.62784 * 126.41273 * 9 8 7 11 11 O 1.21590 * 120.00210 * 175.47389 * 10 9 8 12 12 N 1.34780 * 119.99981 * 355.47513 * 10 9 8 13 13 C 1.39947 * 119.99808 * 187.09458 * 12 10 9 14 14 C 1.38846 * 120.07023 * 33.56719 * 13 12 10 15 15 C 1.38134 * 119.92711 * 179.97438 * 14 13 12 16 16 C 1.38261 * 120.07277 * 0.02562 * 15 14 13 17 17 C 1.38312 * 120.13674 * 359.97438 * 16 15 14 18 Xx 1.81001 * 119.96132 * 179.97438 * 17 16 15 19 18 F 8.99709 * 132.56383 * 233.33483 * 8 1 2 20 19 F 1.61000 * 90.00185 * 315.00302 * 18 17 16 21 20 F 1.61000 * 89.99814 * 135.00302 * 18 17 16 22 21 F 1.61005 * 90.00104 * 45.00207 * 18 17 16 23 22 F 1.60992 * 90.00041 * 225.00006 * 18 17 16 24 23 C 1.38085 * 120.07018 * 359.70276 * 17 16 15 25 24 C 1.46934 * 118.76926 * 306.41152 * 9 8 7 26 25 H 1.08998 * 109.46207 * 301.33857 * 6 4 2 27 26 H 1.09000 * 109.45933 * 61.29568 * 6 4 2 28 27 H 1.08999 * 109.49425 * 58.58731 * 7 6 4 29 28 H 1.09000 * 109.49878 * 178.68226 * 7 6 4 30 29 H 1.08991 * 109.58714 * 174.41855 * 8 7 6 31 30 H 1.08996 * 109.58829 * 294.84628 * 8 7 6 32 31 H 0.97000 * 119.99939 * 7.09817 * 12 10 9 33 32 H 1.07992 * 120.03730 * 359.95335 * 14 13 12 34 33 H 1.08001 * 119.96376 * 179.97438 * 15 14 13 35 34 H 1.07997 * 119.93504 * 179.97438 * 16 15 14 36 35 H 1.08007 * 120.03451 * 180.02562 * 24 17 16 37 36 H 1.08997 * 109.58546 * 293.82295 * 25 9 8 38 37 H 1.09001 * 109.58701 * 173.39663 * 25 9 8 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 0.0062 5 1 2.5996 -1.3675 -0.8833 6 6 2.8517 -1.3815 1.2567 7 6 3.6420 -2.6920 1.2476 8 6 2.6660 -3.8725 1.2697 9 7 1.7239 -3.7281 0.1515 10 6 1.5471 -4.7310 -0.7313 11 8 0.7057 -4.6320 -1.6035 12 7 2.3029 -5.8438 -0.6473 13 6 2.2252 -6.8196 -1.6475 14 6 1.9922 -6.4483 -2.9650 15 6 1.9166 -7.4139 -3.9499 16 6 2.0721 -8.7487 -3.6250 17 6 2.3044 -9.1217 -2.3135 18 9 2.6863 -12.4263 -1.5196 19 9 1.2377 -11.2384 -2.8135 20 9 3.7756 -10.5027 -0.9733 21 9 3.4811 -11.0624 -3.1606 22 9 1.5323 -10.6788 -0.6262 23 6 2.3877 -8.1608 -1.3253 24 6 0.9778 -2.4698 0.0135 25 1 3.5441 -0.5398 1.2659 26 1 2.2222 -1.3433 2.1458 27 1 4.2530 -2.7420 0.3463 28 1 4.2852 -2.7351 2.1265 29 1 3.2189 -4.8057 1.1635 30 1 2.1175 -3.8755 2.2116 31 1 2.9007 -5.9683 0.1064 32 1 1.8698 -5.4060 -3.2193 33 1 1.7349 -7.1258 -4.9748 34 1 2.0122 -9.5018 -4.3968 35 1 2.5695 -8.4526 -0.3015 36 1 0.2915 -2.3580 0.8528 37 1 0.4169 -2.4782 -0.9212 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013493713.mol2 38 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 13:40:55 Heat of formation + Delta-G solvation = 217.206885 kcal Electronic energy + Delta-G solvation = -32254.453665 eV Core-core repulsion = 26619.541554 eV Total energy + Delta-G solvation = -5634.912110 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 341.106 amu Computer time = 5.91 seconds Orbital eigenvalues (eV) -44.29508 -44.17433 -44.07279 -43.99790 -43.48825 -42.38219 -40.84796 -39.85653 -38.10522 -36.37176 -34.98559 -33.97767 -32.55043 -32.10936 -30.91458 -26.62300 -25.25305 -24.25313 -23.84997 -22.42218 -20.90508 -19.95462 -19.67911 -18.48786 -17.86129 -17.19610 -16.97849 -16.50079 -16.16322 -15.87381 -15.73094 -15.42823 -15.41807 -15.21328 -15.08322 -14.96147 -14.79149 -14.68610 -14.35851 -14.29503 -14.09346 -14.06909 -14.00227 -13.89531 -13.85622 -13.73701 -13.58686 -13.52233 -13.39717 -13.17735 -12.46605 -12.20370 -12.09149 -12.05892 -11.93786 -11.80601 -11.58250 -11.43761 -11.36862 -10.77098 -10.39293 -10.28918 -10.03986 -9.71407 -9.41351 -5.17374 -4.72627 -3.17927 -0.67389 -0.49457 1.10966 1.64592 2.09178 2.42774 2.83327 2.99068 3.14661 3.30844 3.58457 3.66790 3.75157 3.89627 4.00055 4.06699 4.17024 4.23750 4.37557 4.43617 4.54434 4.69683 4.71541 4.72726 4.78715 4.79975 4.89932 4.97177 5.07348 5.22239 5.28493 5.31117 5.41384 5.63022 6.56836 7.12290 8.00175 8.30242 Molecular weight = 341.11amu Principal moments of inertia in cm(-1) A = 0.024194 B = 0.002629 C = 0.002514 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1157.018619 B =10647.232643 C =11135.641135 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 0.474 3.526 3 O -0.740 6.740 4 C -0.150 4.150 5 H 0.071 0.929 6 C -0.098 4.098 7 C -0.120 4.120 8 C 0.101 3.899 9 N -0.612 5.612 10 C 0.708 3.292 11 O -0.599 6.599 12 N -0.663 5.663 13 C 0.233 3.767 14 C -0.108 4.108 15 C -0.007 4.007 16 C -0.120 4.120 17 C 0.359 3.641 18 F -0.216 7.216 19 F -0.155 7.155 20 F -0.168 7.168 21 F -0.156 7.156 22 F -0.167 7.167 23 C -0.153 4.153 24 C 0.171 3.829 25 H 0.052 0.948 26 H 0.053 0.947 27 H 0.073 0.927 28 H 0.112 0.888 29 H 0.121 0.879 30 H 0.088 0.912 31 H 0.431 0.569 32 H 0.169 0.831 33 H 0.229 0.771 34 H 0.199 0.801 35 H 0.193 0.807 36 H 0.059 0.941 37 H 0.067 0.933 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.970 -19.812 -4.813 22.275 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 0.314 3.686 3 O -0.659 6.659 4 C -0.171 4.171 5 H 0.090 0.910 6 C -0.136 4.136 7 C -0.158 4.158 8 C -0.020 4.020 9 N -0.347 5.347 10 C 0.410 3.590 11 O -0.477 6.477 12 N -0.314 5.314 13 C 0.135 3.865 14 C -0.128 4.128 15 C -0.024 4.024 16 C -0.138 4.138 17 C 0.353 3.647 18 F -0.216 7.216 19 F -0.153 7.153 20 F -0.166 7.166 21 F -0.155 7.155 22 F -0.166 7.166 23 C -0.173 4.173 24 C 0.048 3.952 25 H 0.071 0.929 26 H 0.072 0.928 27 H 0.092 0.908 28 H 0.131 0.869 29 H 0.138 0.862 30 H 0.106 0.894 31 H 0.275 0.725 32 H 0.187 0.813 33 H 0.246 0.754 34 H 0.216 0.784 35 H 0.210 0.790 36 H 0.077 0.923 37 H 0.085 0.915 Dipole moment (debyes) X Y Z Total from point charges 8.174 -19.211 -5.325 21.546 hybrid contribution 0.257 -1.039 0.990 1.458 sum 8.431 -20.250 -4.335 22.359 Atomic orbital electron populations 1.90595 1.19989 1.91570 1.62921 1.19167 0.86122 0.88401 0.74954 1.90585 1.74476 1.37246 1.63576 1.22192 0.98465 0.95871 1.00596 0.91022 1.21287 0.97754 0.99359 0.95220 1.21911 0.97394 0.91874 1.04611 1.22131 0.90717 1.00041 0.89142 1.47455 1.44713 1.13756 1.28733 1.15748 0.80973 0.80161 0.82068 1.90959 1.37390 1.80729 1.38623 1.42639 1.44852 1.17047 1.26904 1.16896 0.98490 0.82539 0.88617 1.22099 0.96640 1.03866 0.90219 1.21795 0.94195 0.83696 1.02757 1.22317 1.01605 0.97569 0.92334 1.27114 1.09806 0.35380 0.92364 2.00000 1.23603 1.99665 1.98322 1.99923 1.20567 1.97198 1.97651 1.99918 1.30394 1.87682 1.98645 1.99919 1.38389 1.93499 1.83657 1.99920 1.32728 1.94442 1.89503 1.21215 1.06512 0.85973 1.03644 1.20903 0.92269 0.79881 1.02178 0.92939 0.92833 0.90812 0.86946 0.86155 0.89369 0.72545 0.81337 0.75433 0.78430 0.79035 0.92265 0.91463 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 105. 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 -50.67 16.82 19.04 0.32 -50.35 16 2 C 0.47 29.80 7.39 71.24 0.53 30.33 16 3 O -0.74 -51.91 17.81 19.02 0.34 -51.57 16 4 C -0.15 -6.61 2.75 -11.46 -0.03 -6.64 16 5 H 0.07 3.08 8.14 -2.39 -0.02 3.06 16 6 C -0.10 -3.37 5.09 30.62 0.16 -3.22 16 7 C -0.12 -2.31 6.08 30.67 0.19 -2.12 16 8 C 0.10 1.57 6.43 86.36 0.56 2.13 16 9 N -0.61 -15.46 2.97 -836.89 -2.49 -17.94 16 10 C 0.71 16.33 8.01 179.05 1.43 17.76 16 11 O -0.60 -18.24 13.56 -4.00 -0.05 -18.30 16 12 N -0.66 -8.32 5.25 -317.16 -1.67 -9.99 16 13 C 0.23 2.62 6.26 38.15 0.24 2.86 16 14 C -0.11 -1.04 8.65 22.39 0.19 -0.84 16 15 C -0.01 -0.02 10.04 22.25 0.22 0.20 16 16 C -0.12 -0.91 8.62 22.29 0.19 -0.72 16 17 C 0.36 5.35 4.82 22.25 0.11 5.46 16 18 F -0.22 -8.16 16.66 44.97 0.75 -7.41 16 19 F -0.15 -4.35 15.31 44.97 0.69 -3.66 16 20 F -0.17 -4.71 15.30 44.97 0.69 -4.02 16 21 F -0.16 -4.22 15.31 44.97 0.69 -3.53 16 22 F -0.17 -4.96 15.32 44.97 0.69 -4.27 16 23 C -0.15 -1.77 8.53 22.39 0.19 -1.58 16 24 C 0.17 6.60 5.05 86.36 0.44 7.04 16 25 H 0.05 1.99 8.05 -2.39 -0.02 1.97 16 26 H 0.05 1.87 8.14 -2.39 -0.02 1.85 16 27 H 0.07 1.36 8.14 -2.39 -0.02 1.34 16 28 H 0.11 1.44 8.14 -2.39 -0.02 1.42 16 29 H 0.12 0.67 5.58 -2.39 -0.01 0.66 16 30 H 0.09 1.28 8.14 -2.39 -0.02 1.26 16 31 H 0.43 2.42 6.29 -92.71 -0.58 1.84 16 32 H 0.17 2.18 6.49 -2.91 -0.02 2.17 16 33 H 0.23 -1.16 8.06 -2.91 -0.02 -1.18 16 34 H 0.20 0.99 7.39 -2.91 -0.02 0.97 16 35 H 0.19 1.92 7.39 -2.91 -0.02 1.90 16 36 H 0.06 2.46 7.95 -2.39 -0.02 2.44 16 37 H 0.07 2.96 7.03 -2.39 -0.02 2.94 16 Total: -1.00 -101.29 326.97 3.53 -97.76 By element: Atomic # 1 Polarization: 23.46 SS G_CDS: -0.83 Total: 22.63 kcal Atomic # 6 Polarization: 46.25 SS G_CDS: 4.41 Total: 50.66 kcal Atomic # 7 Polarization: -23.78 SS G_CDS: -4.15 Total: -27.93 kcal Atomic # 8 Polarization: -120.82 SS G_CDS: 0.60 Total: -120.21 kcal Atomic # 9 Polarization: -26.40 SS G_CDS: 3.50 Total: -22.90 kcal Total: -101.29 3.53 -97.76 kcal The number of atoms in the molecule is 37 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. REAL300013493713.mol2 38 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 314.964 kcal (2) G-P(sol) polarization free energy of solvation -101.287 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 213.677 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.530 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.758 kcal (6) G-S(sol) free energy of system = (1) + (5) 217.207 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.91 seconds