Wall clock time and date at job start Mon Jan 13 2020 19:38:30 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 N 1.46499 * 1 3 3 C 1.46504 * 120.00134 * 2 1 4 4 C 1.50705 * 109.46636 * 90.00377 * 3 2 1 5 5 C 1.38217 * 119.99442 * 270.26931 * 4 3 2 6 6 C 1.38256 * 119.99588 * 180.02562 * 5 4 3 7 7 C 1.38216 * 119.99990 * 359.97438 * 6 5 4 8 8 C 1.38254 * 119.99971 * 359.97438 * 7 6 5 9 Xx 1.81005 * 119.99970 * 179.97438 * 8 7 6 10 9 F 7.25610 * 136.06087 * 81.64972 * 2 1 3 11 10 F 1.60998 * 90.00094 * 315.00214 * 9 8 7 12 11 F 1.60996 * 90.00059 * 134.99906 * 9 8 7 13 12 F 1.61006 * 89.99763 * 44.99894 * 9 8 7 14 13 F 1.60994 * 89.99991 * 225.00271 * 9 8 7 15 14 C 1.38212 * 120.00186 * 359.81512 * 8 7 6 16 15 C 1.34777 * 120.00158 * 180.02562 * 2 1 3 17 16 O 1.21622 * 119.99898 * 186.11962 * 16 2 1 18 17 C 1.47218 * 120.00245 * 6.12004 * 16 2 1 19 18 C 1.36963 * 126.63133 * 188.16151 * 18 16 2 20 19 C 1.41034 * 105.46761 * 179.97438 * 19 18 16 21 20 C 1.47420 * 126.29097 * 180.02562 * 20 19 18 22 21 O 1.22304 * 120.00237 * 0.02562 * 21 20 19 23 22 O 1.22314 * 120.00099 * 179.97438 * 21 20 19 24 23 N 1.32082 * 107.42451 * 359.97438 * 20 19 18 25 24 N 1.28465 * 110.46883 * 359.71536 * 24 20 19 26 25 H 1.08996 * 109.47119 * 95.76876 * 1 2 3 27 26 H 1.09000 * 109.46575 * 215.76895 * 1 2 3 28 27 H 1.08996 * 109.47149 * 335.76278 * 1 2 3 29 28 H 1.08995 * 109.47332 * 210.00064 * 3 2 1 30 29 H 1.08996 * 109.46948 * 330.00796 * 3 2 1 31 30 H 1.07996 * 120.00139 * 359.97438 * 5 4 3 32 31 H 1.07998 * 119.99994 * 179.97438 * 6 5 4 33 32 H 1.08005 * 120.00144 * 179.97438 * 7 6 5 34 33 H 1.07998 * 120.00143 * 180.02562 * 15 8 7 35 34 H 1.08006 * 127.27093 * 359.97166 * 19 18 16 36 35 H 0.96991 * 125.05329 * 180.02562 * 25 24 20 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 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4487 1.7036 1.4209 5 6 1.5246 2.4970 2.0743 6 6 1.7553 2.8964 3.3777 7 6 2.9097 2.5019 4.0273 8 6 3.8335 1.7075 3.3740 9 9 6.6899 0.7312 4.9816 10 9 5.5484 2.6911 4.7740 11 9 5.1429 -0.3082 3.6751 12 9 4.4843 0.8278 5.5352 13 9 6.2070 1.5553 2.9139 14 6 3.6009 1.3046 2.0725 15 6 2.1389 -1.1672 -0.0005 16 8 3.3499 -1.1702 0.1118 17 6 1.4092 -2.4385 -0.1370 18 6 1.9293 -3.6981 0.0001 19 6 0.8487 -4.5772 -0.2198 20 6 0.9001 -6.0500 -0.1807 21 8 1.9553 -6.6189 0.0616 22 8 -0.1127 -6.7031 -0.3896 23 7 -0.2182 -3.8386 -0.4663 24 7 0.0790 -2.5898 -0.4180 25 1 -0.3633 -0.1033 -1.0224 26 1 -0.3632 -0.8339 0.6007 27 1 -0.3633 0.9370 0.4219 28 1 3.1499 1.1384 -0.5138 29 1 1.6084 2.0284 -0.5137 30 1 0.6228 2.8055 1.5665 31 1 1.0334 3.5166 3.8882 32 1 3.0901 2.8143 5.0454 33 1 4.3224 0.6837 1.5623 34 1 2.9513 -3.9624 0.2285 35 1 -0.5453 -1.8624 -0.5660 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300005947778.mol2 36 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 19:38:30 Heat of formation + Delta-G solvation = 297.050440 kcal Electronic energy + Delta-G solvation = -33461.436739 eV Core-core repulsion = 27663.646333 eV Total energy + Delta-G solvation = -5797.790407 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 352.086 amu Computer time = 9.63 seconds Orbital eigenvalues (eV) -44.65056 -44.36575 -43.92556 -43.81833 -43.71406 -43.59445 -41.51272 -40.37971 -39.37003 -37.13777 -35.02825 -33.96570 -32.72693 -32.40155 -31.86014 -28.72052 -27.58726 -24.90776 -24.26325 -23.72492 -22.50692 -21.65857 -20.18048 -18.89491 -18.27813 -17.57955 -17.42162 -17.28908 -16.96521 -16.47398 -16.24254 -15.72795 -15.61433 -15.37129 -15.24456 -15.21798 -14.99067 -14.87411 -14.78145 -14.67978 -14.61411 -14.35976 -14.23679 -14.14776 -14.07512 -14.00208 -13.58675 -13.50208 -13.33645 -13.27921 -13.23230 -12.89920 -12.72014 -12.57343 -12.20291 -12.12480 -11.42762 -11.15804 -10.71710 -10.62904 -10.52693 -10.44600 -10.40240 -10.34788 -10.11129 -9.98354 -5.33327 -4.89173 -2.95349 -0.65459 -0.48250 0.05911 0.97891 1.47858 1.81099 1.97026 2.12996 2.70265 2.99794 3.17603 3.41490 3.42635 3.50874 3.53979 3.69875 3.89079 4.01531 4.05913 4.23635 4.39751 4.43713 4.48148 4.57882 4.64051 4.71229 4.72957 4.80643 4.94713 5.17610 5.19514 5.23638 5.84557 5.99954 6.71509 6.81403 7.72511 8.18515 Molecular weight = 352.09amu Principal moments of inertia in cm(-1) A = 0.012584 B = 0.003285 C = 0.002843 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2224.550657 B = 8520.869525 C = 9847.745569 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.032 3.968 2 N -0.598 5.598 3 C 0.153 3.847 4 C -0.055 4.055 5 C -0.055 4.055 6 C -0.036 4.036 7 C -0.114 4.114 8 C 0.335 3.665 9 F -0.082 7.082 10 F -0.204 7.204 11 F -0.124 7.124 12 F -0.216 7.216 13 F -0.258 7.258 14 C -0.119 4.119 15 C 0.600 3.400 16 O -0.547 6.547 17 C -0.038 4.038 18 C -0.139 4.139 19 C -0.057 4.057 20 C 0.543 3.457 21 O -0.715 6.715 22 O -0.712 6.712 23 N -0.237 5.237 24 N -0.348 5.348 25 H 0.093 0.907 26 H 0.061 0.939 27 H 0.154 0.846 28 H 0.089 0.911 29 H 0.183 0.817 30 H 0.233 0.767 31 H 0.233 0.767 32 H 0.182 0.818 33 H 0.150 0.850 34 H 0.147 0.853 35 H 0.464 0.536 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.356 39.079 2.125 40.240 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 -0.109 4.109 2 N -0.330 5.330 3 C 0.032 3.968 4 C -0.057 4.057 5 C -0.072 4.072 6 C -0.052 4.052 7 C -0.132 4.132 8 C 0.331 3.669 9 F -0.082 7.082 10 F -0.202 7.202 11 F -0.123 7.123 12 F -0.215 7.215 13 F -0.257 7.257 14 C -0.137 4.137 15 C 0.386 3.614 16 O -0.423 6.423 17 C -0.166 4.166 18 C -0.168 4.168 19 C -0.214 4.214 20 C 0.380 3.620 21 O -0.630 6.630 22 O -0.627 6.627 23 N -0.077 5.077 24 N -0.079 5.079 25 H 0.111 0.889 26 H 0.079 0.921 27 H 0.172 0.828 28 H 0.108 0.892 29 H 0.200 0.800 30 H 0.249 0.751 31 H 0.249 0.751 32 H 0.199 0.801 33 H 0.168 0.832 34 H 0.165 0.835 35 H 0.322 0.678 Dipole moment (debyes) X Y Z Total from point charges -9.842 38.578 1.909 39.859 hybrid contribution 2.784 -1.166 1.049 3.195 sum -7.058 37.412 2.957 38.186 Atomic orbital electron populations 1.22766 0.76490 1.07335 1.04322 1.47730 1.08609 1.03894 1.72790 1.21003 1.00807 0.85246 0.89696 1.20834 0.88972 0.97697 0.98180 1.22482 0.99485 0.91369 0.93823 1.22253 0.90907 0.97823 0.94251 1.22429 0.90008 0.95503 1.05245 1.27639 0.51697 1.03184 0.84349 1.99965 1.66674 1.50291 1.91258 1.99911 1.78213 1.45068 1.97053 1.99950 1.77046 1.96240 1.39050 1.99930 1.91611 1.71308 1.58610 1.99927 1.93389 1.47596 1.84740 1.22052 1.00447 1.01379 0.89850 1.16891 0.85871 0.82248 0.76343 1.90861 1.14531 1.86643 1.50225 1.21186 0.86394 0.95497 1.13540 1.22009 1.00315 0.90843 1.03641 1.24132 0.90695 0.99062 1.07543 1.16263 0.85050 0.84469 0.76241 1.90710 1.37293 1.73167 1.61867 1.90685 1.41454 1.68878 1.61696 1.73622 1.26019 0.90949 1.17104 1.44964 1.07457 1.06032 1.49449 0.88874 0.92096 0.82776 0.89238 0.79976 0.75106 0.75061 0.80101 0.83242 0.83530 0.67787 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 168. 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 0.03 -0.02 8.81 127.77 1.13 1.11 16 2 N -0.60 -5.31 2.86 -855.30 -2.44 -7.75 16 3 C 0.15 0.30 5.46 85.63 0.47 0.76 16 4 C -0.06 -0.19 5.46 -19.86 -0.11 -0.29 16 5 C -0.05 0.41 9.70 22.27 0.22 0.63 16 6 C -0.04 0.20 10.05 22.27 0.22 0.42 16 7 C -0.11 -0.85 8.62 22.27 0.19 -0.65 16 8 C 0.34 6.43 4.82 22.27 0.11 6.54 16 9 F -0.08 -3.43 16.66 44.97 0.75 -2.68 16 10 F -0.20 -6.68 15.31 44.97 0.69 -6.00 16 11 F -0.12 -4.91 15.30 44.97 0.69 -4.22 16 12 F -0.22 -7.43 15.31 44.97 0.69 -6.74 16 13 F -0.26 -9.76 15.32 44.97 0.69 -9.07 16 14 C -0.12 -1.93 8.11 22.27 0.18 -1.75 16 15 C 0.60 14.92 7.64 86.60 0.66 15.58 16 16 O -0.55 -18.11 15.69 -4.10 -0.06 -18.17 16 17 C -0.04 -1.28 6.65 40.43 0.27 -1.01 16 18 C -0.14 -6.57 10.56 22.66 0.24 -6.33 16 19 C -0.06 -3.18 7.10 42.21 0.30 -2.88 16 20 C 0.54 38.57 8.06 70.24 0.57 39.14 16 21 O -0.71 -54.45 17.81 17.76 0.32 -54.14 16 22 O -0.71 -53.96 17.99 17.73 0.32 -53.64 16 23 N -0.24 -10.63 12.20 -48.56 -0.59 -11.22 16 24 N -0.35 -10.14 5.95 -48.69 -0.29 -10.43 16 25 H 0.09 -0.33 7.46 -2.39 -0.02 -0.35 16 26 H 0.06 0.29 5.69 -2.39 -0.01 0.27 16 27 H 0.15 -1.93 8.03 -2.39 -0.02 -1.95 16 28 H 0.09 0.70 7.46 -2.39 -0.02 0.68 16 29 H 0.18 -2.01 8.02 -2.39 -0.02 -2.03 16 30 H 0.23 -4.59 8.06 -2.91 -0.02 -4.61 16 31 H 0.23 -3.62 8.06 -2.91 -0.02 -3.64 16 32 H 0.18 1.33 7.40 -2.91 -0.02 1.31 16 33 H 0.15 3.69 6.70 -2.91 -0.02 3.67 16 34 H 0.15 7.30 8.06 -2.91 -0.02 7.27 16 35 H 0.46 7.21 4.95 -220.01 -1.09 6.12 16 Total: -1.00 -129.96 331.32 3.90 -126.05 By element: Atomic # 1 Polarization: 8.03 SS G_CDS: -1.29 Total: 6.74 kcal Atomic # 6 Polarization: 46.82 SS G_CDS: 4.44 Total: 51.26 kcal Atomic # 7 Polarization: -26.08 SS G_CDS: -3.33 Total: -29.40 kcal Atomic # 8 Polarization: -126.52 SS G_CDS: 0.57 Total: -125.95 kcal Atomic # 9 Polarization: -32.21 SS G_CDS: 3.50 Total: -28.71 kcal Total: -129.96 3.90 -126.05 kcal The number of atoms in the molecule is 35 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. REAL300005947778.mol2 36 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 423.105 kcal (2) G-P(sol) polarization free energy of solvation -129.956 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 293.149 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.902 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -126.054 kcal (6) G-S(sol) free energy of system = (1) + (5) 297.050 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.63 seconds