Wall clock time and date at job start Mon Jan 13 2020 17:51:30 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 O 2 2 C 1.22288 * 1 3 3 O 1.22287 * 119.99986 * 2 1 4 4 C 1.47384 * 119.99967 * 179.71765 * 2 1 3 5 5 C 1.32956 * 118.19899 * 85.09988 * 4 2 1 6 6 C 1.47804 * 118.19294 * 0.38882 * 5 4 2 7 7 O 1.21527 * 120.00166 * 5.32847 * 6 5 4 8 8 N 1.34776 * 119.99471 * 185.32852 * 6 5 4 9 9 C 1.39736 * 119.99536 * 185.84058 * 8 6 5 10 10 C 1.38908 * 120.07858 * 26.25631 * 9 8 6 11 11 C 1.38122 * 119.92277 * 180.02562 * 10 9 8 12 12 C 1.38268 * 120.07602 * 0.02562 * 11 10 9 13 13 C 1.38315 * 120.15549 * 359.97438 * 12 11 10 14 Xx 1.81001 * 119.96296 * 180.02562 * 13 12 11 15 14 F 9.03871 * 103.72093 * 229.96585 * 5 1 2 16 15 F 1.60995 * 89.99712 * 314.99817 * 14 13 12 17 16 F 1.61005 * 89.99916 * 134.99755 * 14 13 12 18 17 F 1.61003 * 89.99931 * 44.99634 * 14 13 12 19 18 F 1.61004 * 89.99830 * 224.99896 * 14 13 12 20 19 C 1.38076 * 120.07335 * 359.71881 * 13 12 11 21 20 C 1.50114 * 123.60599 * 180.36945 * 5 4 2 22 21 C 1.52995 * 110.12216 * 342.82620 * 21 5 4 23 22 C 1.53339 * 108.55637 * 49.95839 * 22 21 5 24 23 C 1.50119 * 118.19975 * 264.83238 * 4 2 1 25 24 H 0.96996 * 120.00073 * 5.84638 * 8 6 5 26 25 H 1.07996 * 120.03504 * 359.97438 * 10 9 8 27 26 H 1.07999 * 119.95573 * 179.97438 * 11 10 9 28 27 H 1.07999 * 119.91957 * 179.97438 * 12 11 10 29 28 H 1.08001 * 120.04069 * 180.02562 * 20 13 12 30 29 H 1.08998 * 109.36248 * 103.02937 * 21 5 4 31 30 H 1.09002 * 109.35812 * 222.62314 * 21 5 4 32 31 H 1.09001 * 109.61821 * 169.67653 * 22 21 5 33 32 H 1.09002 * 109.62487 * 290.23252 * 22 21 5 34 33 H 1.08992 * 109.62545 * 51.28337 * 23 22 21 35 34 H 1.09005 * 109.62215 * 171.84535 * 23 22 21 36 35 H 1.08995 * 109.72026 * 282.98517 * 24 4 2 37 36 H 1.08999 * 109.09868 * 42.64547 * 24 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 1.2229 0.0000 0.0000 3 8 1.8343 1.0590 0.0000 4 6 1.9598 -1.2764 0.0063 5 6 2.1872 -1.8763 -1.1582 6 6 1.6948 -1.2220 -2.3887 7 8 1.1864 -0.1198 -2.3291 8 7 1.8096 -1.8479 -3.5768 9 6 1.4572 -1.1824 -4.7539 10 6 1.5166 0.2041 -4.8143 11 6 1.1670 0.8586 -5.9793 12 6 0.7578 0.1354 -7.0844 13 6 0.6974 -1.2453 -7.0277 14 9 -0.3129 -3.0246 -9.7681 15 9 -1.0541 -1.1548 -8.6987 16 9 1.3773 -3.2191 -8.2567 17 9 1.1034 -1.2784 -9.4157 18 9 -0.7802 -3.0954 -7.5397 19 6 1.0515 -1.9064 -5.8684 20 6 2.9170 -3.1812 -1.2921 21 6 3.7017 -3.4790 -0.0129 22 6 2.7615 -3.3108 1.1867 23 6 2.4177 -1.8246 1.3266 24 1 2.1367 -2.7602 -3.6147 25 1 1.8350 0.7696 -3.9511 26 1 1.2127 1.9366 -6.0267 27 1 0.4846 0.6498 -7.9938 28 1 1.0045 -2.9845 -5.8249 29 1 2.1979 -3.9809 -1.4694 30 1 3.6067 -3.1248 -2.1343 31 1 4.0768 -4.5020 -0.0434 32 1 4.5359 -2.7829 0.0753 33 1 1.8513 -3.8874 1.0221 34 1 3.2586 -3.6572 2.0928 35 1 3.2991 -1.2801 1.6652 36 1 1.6187 -1.7059 2.0585 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674694.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 17:51:30 Heat of formation + Delta-G solvation = 219.310688 kcal Electronic energy + Delta-G solvation = -31887.427268 eV Core-core repulsion = 26345.343774 eV Total energy + Delta-G solvation = -5542.083493 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 338.095 amu Computer time = 21.35 seconds Orbital eigenvalues (eV) -44.58585 -44.32933 -43.88617 -43.74340 -43.47304 -42.36050 -40.78061 -39.30981 -38.22556 -36.34443 -34.72169 -32.73492 -32.55900 -31.82206 -30.78980 -25.68629 -24.68712 -24.34267 -23.58205 -21.76125 -21.08089 -19.80043 -18.51429 -17.93415 -17.75188 -17.05657 -16.38956 -16.27830 -15.79623 -15.53831 -15.44142 -15.37107 -15.28344 -15.23800 -14.90717 -14.79988 -14.66702 -14.53270 -14.38773 -14.25249 -14.09674 -13.98634 -13.90186 -13.65265 -13.56780 -13.51506 -13.34993 -13.23656 -13.15814 -13.05674 -12.50355 -12.25866 -12.01885 -11.97345 -11.67380 -11.57486 -11.11361 -10.98828 -10.77108 -10.35836 -10.15042 -9.95056 -9.70927 -9.51527 -5.25537 -4.82276 -3.18261 -0.73818 -0.60075 0.32112 1.52497 1.75856 2.18410 2.77725 3.06156 3.09640 3.21772 3.36879 3.59791 3.69184 3.78222 4.03970 4.10760 4.13792 4.20179 4.35935 4.41615 4.55608 4.63884 4.67309 4.71084 4.81372 4.85722 4.93019 5.03748 5.11340 5.16729 5.22606 5.42344 5.48953 5.63219 6.14137 6.87379 8.13281 8.39434 Molecular weight = 338.10amu Principal moments of inertia in cm(-1) A = 0.018521 B = 0.003261 C = 0.002979 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1511.452706 B = 8583.023249 C = 9396.141591 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.735 6.735 2 C 0.517 3.483 3 O -0.733 6.733 4 C -0.087 4.087 5 C -0.186 4.186 6 C 0.536 3.464 7 O -0.515 6.515 8 N -0.645 5.645 9 C 0.218 3.782 10 C -0.129 4.129 11 C -0.007 4.007 12 C -0.123 4.123 13 C 0.385 3.615 14 F -0.073 7.073 15 F -0.205 7.205 16 F -0.117 7.117 17 F -0.203 7.203 18 F -0.265 7.265 19 C -0.153 4.153 20 C -0.074 4.074 21 C -0.114 4.114 22 C -0.111 4.111 23 C -0.082 4.082 24 H 0.437 0.563 25 H 0.158 0.842 26 H 0.225 0.775 27 H 0.198 0.802 28 H 0.195 0.805 29 H 0.101 0.899 30 H 0.103 0.897 31 H 0.109 0.891 32 H 0.063 0.937 33 H 0.068 0.932 34 H 0.097 0.903 35 H 0.088 0.912 36 H 0.060 0.940 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.899 -9.274 -8.993 16.274 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 -0.654 6.654 2 C 0.357 3.643 3 O -0.652 6.652 4 C -0.091 4.091 5 C -0.189 4.189 6 C 0.328 3.672 7 O -0.390 6.390 8 N -0.292 5.292 9 C 0.120 3.880 10 C -0.149 4.149 11 C -0.024 4.024 12 C -0.141 4.141 13 C 0.379 3.621 14 F -0.073 7.073 15 F -0.204 7.204 16 F -0.116 7.116 17 F -0.201 7.201 18 F -0.264 7.264 19 C -0.173 4.173 20 C -0.111 4.111 21 C -0.151 4.151 22 C -0.149 4.149 23 C -0.119 4.119 24 H 0.279 0.721 25 H 0.175 0.825 26 H 0.241 0.759 27 H 0.215 0.785 28 H 0.212 0.788 29 H 0.119 0.881 30 H 0.121 0.879 31 H 0.127 0.873 32 H 0.082 0.918 33 H 0.087 0.913 34 H 0.115 0.885 35 H 0.106 0.894 36 H 0.079 0.921 Dipole moment (debyes) X Y Z Total from point charges 9.386 -8.164 -8.791 15.233 hybrid contribution -0.776 -0.828 -0.904 1.451 sum 8.610 -8.992 -9.695 15.779 Atomic orbital electron populations 1.90685 1.19641 1.91200 1.63897 1.17317 0.85790 0.86998 0.74189 1.90662 1.74370 1.36276 1.63846 1.23430 0.91766 0.96332 0.97560 1.21081 1.07235 1.01195 0.89399 1.19533 0.77724 0.85476 0.84450 1.90909 1.41455 1.21638 1.84951 1.43323 1.64515 1.19149 1.02253 1.17272 0.95996 0.90600 0.84130 1.22191 0.98832 0.93121 1.00748 1.21730 0.93363 1.01955 0.85377 1.22162 1.02183 0.86371 1.03429 1.26675 1.02154 0.76988 0.56274 1.99962 1.96380 1.52767 1.58155 1.99917 1.92122 1.52907 1.75445 1.99948 1.76800 1.65735 1.69155 1.99931 1.97436 1.38412 1.84324 1.99927 1.52380 1.95584 1.78459 1.21104 1.04145 1.05775 0.86277 1.20567 0.98881 0.90731 1.00926 1.21610 0.97338 1.03648 0.92474 1.21683 1.00677 0.91877 1.00623 1.20540 1.00908 0.98951 0.91458 0.72088 0.82456 0.75902 0.78500 0.78841 0.88124 0.87894 0.87290 0.91817 0.91307 0.88491 0.89434 0.92116 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 392. 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 -0.74 -54.11 17.48 23.91 0.42 -53.69 16 2 C 0.52 33.86 4.46 70.23 0.31 34.17 16 3 O -0.73 -53.17 17.72 23.36 0.41 -52.76 16 4 C -0.09 -4.08 5.68 -18.81 -0.11 -4.19 16 5 C -0.19 -6.74 5.85 -18.69 -0.11 -6.85 16 6 C 0.54 20.48 7.46 86.77 0.65 21.12 16 7 O -0.51 -26.25 10.42 23.47 0.24 -26.01 16 8 N -0.65 -15.59 5.25 -306.19 -1.61 -17.19 16 9 C 0.22 4.93 6.40 38.21 0.24 5.18 16 10 C -0.13 -2.99 8.70 22.40 0.19 -2.79 16 11 C -0.01 -0.10 10.04 22.25 0.22 0.12 16 12 C -0.12 -2.03 8.62 22.30 0.19 -1.84 16 13 C 0.38 8.70 4.82 22.25 0.11 8.81 16 14 F -0.07 -2.71 16.66 44.97 0.75 -1.97 16 15 F -0.21 -7.05 15.31 44.97 0.69 -6.36 16 16 F -0.12 -3.54 15.29 44.97 0.69 -2.85 16 17 F -0.20 -6.28 15.30 44.97 0.69 -5.59 16 18 F -0.27 -9.51 15.32 44.97 0.69 -8.82 16 19 C -0.15 -3.07 8.51 22.40 0.19 -2.88 16 20 C -0.07 -1.49 4.86 29.66 0.14 -1.35 16 21 C -0.11 -2.02 5.99 30.71 0.18 -1.84 16 22 C -0.11 -2.51 6.00 30.77 0.18 -2.33 16 23 C -0.08 -2.92 5.80 29.73 0.17 -2.75 16 24 H 0.44 6.47 7.28 -92.71 -0.67 5.80 16 25 H 0.16 4.87 5.90 -2.91 -0.02 4.85 16 26 H 0.22 1.45 8.06 -2.91 -0.02 1.42 16 27 H 0.20 2.60 7.39 -2.91 -0.02 2.57 16 28 H 0.19 3.31 7.39 -2.91 -0.02 3.29 16 29 H 0.10 1.55 8.14 -2.39 -0.02 1.53 16 30 H 0.10 1.39 7.57 -2.39 -0.02 1.38 16 31 H 0.11 1.14 8.14 -2.39 -0.02 1.12 16 32 H 0.06 1.22 8.11 -2.39 -0.02 1.20 16 33 H 0.07 1.54 8.12 -2.39 -0.02 1.52 16 34 H 0.10 1.63 8.14 -2.38 -0.02 1.61 16 35 H 0.09 3.01 8.14 -2.39 -0.02 2.99 16 36 H 0.06 2.34 8.14 -2.39 -0.02 2.32 16 Total: -1.00 -105.71 322.48 4.64 -101.06 By element: Atomic # 1 Polarization: 32.50 SS G_CDS: -0.91 Total: 31.58 kcal Atomic # 6 Polarization: 40.02 SS G_CDS: 2.58 Total: 42.60 kcal Atomic # 7 Polarization: -15.59 SS G_CDS: -1.61 Total: -17.19 kcal Atomic # 8 Polarization: -133.54 SS G_CDS: 1.08 Total: -132.46 kcal Atomic # 9 Polarization: -29.10 SS G_CDS: 3.50 Total: -25.60 kcal Total: -105.71 4.64 -101.06 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. REAL300000674694.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 320.375 kcal (2) G-P(sol) polarization free energy of solvation -105.705 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 214.670 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.641 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.064 kcal (6) G-S(sol) free energy of system = (1) + (5) 219.311 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.35 seconds