Wall clock time and date at job start Mon Jan 13 2020 21:25:32 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 C 2 2 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 17 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 18 C 1.50703 * 109.46923 * 60.00006 * 18 16 2 20 19 O 1.21917 * 120.00066 * 60.00235 * 19 18 16 21 20 O 1.21922 * 120.00043 * 239.99935 * 19 18 16 22 21 C 1.52999 * 109.47172 * 179.97438 * 18 16 2 23 22 C 1.53005 * 117.49692 * 111.38098 * 22 18 16 24 23 C 1.53000 * 117.49484 * 180.02562 * 22 18 16 25 24 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 26 25 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 27 26 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 28 27 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 29 28 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 30 29 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 31 30 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 32 31 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 33 32 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 34 33 H 1.09000 * 109.47357 * 300.00116 * 18 16 2 35 34 H 1.08995 * 115.54982 * 325.67449 * 22 18 16 36 35 H 1.09001 * 117.49461 * 214.98146 * 23 22 18 37 36 H 1.08998 * 117.49728 * 359.97438 * 23 22 18 38 37 H 1.08992 * 117.50242 * 359.97438 * 24 22 18 39 38 H 1.09005 * 117.49671 * 145.02598 * 24 22 18 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 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 6 0.5196 -2.5524 -1.2303 19 8 1.0280 -2.5058 -2.3374 20 8 -0.6894 -2.6638 -1.1189 21 6 2.3798 -3.6352 0.0005 22 6 2.4628 -4.4936 1.2643 23 6 1.8073 -5.0540 -0.0001 24 1 -0.3633 -0.0001 -1.0277 25 1 -0.3633 -0.8900 0.5139 26 1 -0.3634 0.8900 0.5138 27 1 3.1499 1.1384 -0.5139 28 1 1.6084 2.0284 -0.5139 29 1 0.6226 2.8057 1.5663 30 1 1.0328 3.5163 3.8882 31 1 3.0886 2.8126 5.0461 32 1 4.3222 0.6837 1.5625 33 1 0.7585 -2.5299 0.8903 34 1 3.3025 -3.4647 -0.5540 35 1 3.4405 -4.8880 1.5415 36 1 1.8094 -4.2296 2.0958 37 1 0.7224 -5.1590 -0.0001 38 1 2.3539 -5.8170 -0.5544 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. 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 REAL300009700702.mol2 39 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 21:25:32 Heat of formation + Delta-G solvation = 267.483934 kcal Electronic energy + Delta-G solvation = -33293.810626 eV Core-core repulsion = 27726.504603 eV Total energy + Delta-G solvation = -5567.306023 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 340.111 amu Computer time = 17.07 seconds Orbital eigenvalues (eV) -43.22306 -43.16916 -42.52078 -42.42230 -42.23082 -40.67613 -39.52678 -37.32142 -36.09565 -35.26860 -32.68963 -32.39125 -31.69917 -29.25997 -27.33564 -25.63037 -23.24303 -22.27282 -21.79748 -20.53420 -19.50727 -17.71127 -17.55034 -16.71596 -16.16948 -16.02126 -15.73328 -14.94211 -14.84075 -14.18008 -14.10568 -14.04533 -13.93488 -13.67407 -13.60330 -13.44805 -13.19246 -13.07053 -13.02435 -12.85050 -12.70508 -12.67725 -12.43339 -12.33565 -12.23589 -12.11251 -12.09934 -12.01733 -11.91826 -11.82428 -11.69753 -11.13036 -10.97003 -10.80169 -10.50486 -10.05541 -9.99348 -9.77132 -9.74992 -9.63206 -9.20081 -8.52428 -7.82322 -7.70460 -7.22182 -3.88544 -3.54114 -2.18840 0.07547 0.20988 2.52943 3.13202 3.37519 3.55667 3.76486 4.08668 4.17266 4.24646 4.46107 4.60590 4.87282 4.99998 5.05471 5.23385 5.26682 5.32189 5.39414 5.45552 5.55945 5.57937 5.71172 5.72208 5.89796 6.07620 6.13168 6.20335 6.29781 6.32122 6.46103 6.58816 6.70565 6.73353 7.02987 7.61904 8.63091 10.30560 10.71433 Molecular weight = 340.11amu Principal moments of inertia in cm(-1) A = 0.013788 B = 0.004216 C = 0.003597 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2030.248454 B = 6639.026015 C = 7783.106420 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.080 3.920 2 N -0.617 5.617 3 C 0.153 3.847 4 C -0.046 4.046 5 C -0.091 4.091 6 C -0.070 4.070 7 C -0.113 4.113 8 C 0.370 3.630 9 F -0.024 7.024 10 F -0.250 7.250 11 F -0.197 7.197 12 F -0.198 7.198 13 F -0.122 7.122 14 C -0.093 4.093 15 C 0.549 3.451 16 O -0.543 6.543 17 C -0.151 4.151 18 C 0.516 3.484 19 O -0.678 6.678 20 O -0.687 6.687 21 C -0.103 4.103 22 C -0.189 4.189 23 C -0.174 4.174 24 H 0.067 0.933 25 H 0.088 0.912 26 H 0.059 0.941 27 H 0.105 0.895 28 H 0.106 0.894 29 H 0.164 0.836 30 H 0.174 0.826 31 H 0.176 0.824 32 H 0.184 0.816 33 H 0.089 0.911 34 H 0.110 0.890 35 H 0.088 0.912 36 H 0.086 0.914 37 H 0.094 0.906 38 H 0.089 0.911 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.578 14.358 9.959 17.483 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 -0.062 4.062 2 N -0.351 5.351 3 C 0.030 3.970 4 C -0.048 4.048 5 C -0.109 4.109 6 C -0.088 4.088 7 C -0.130 4.130 8 C 0.364 3.636 9 F -0.023 7.023 10 F -0.247 7.247 11 F -0.195 7.195 12 F -0.197 7.197 13 F -0.121 7.121 14 C -0.111 4.111 15 C 0.340 3.660 16 O -0.420 6.420 17 C -0.174 4.174 18 C 0.349 3.651 19 O -0.592 6.592 20 O -0.604 6.604 21 C -0.122 4.122 22 C -0.226 4.226 23 C -0.211 4.211 24 H 0.086 0.914 25 H 0.106 0.894 26 H 0.078 0.922 27 H 0.123 0.877 28 H 0.124 0.876 29 H 0.181 0.819 30 H 0.191 0.809 31 H 0.194 0.806 32 H 0.201 0.799 33 H 0.107 0.893 34 H 0.129 0.871 35 H 0.106 0.894 36 H 0.105 0.895 37 H 0.113 0.887 38 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges -0.203 14.303 9.572 17.212 hybrid contribution 1.329 -0.437 1.119 1.792 sum 1.126 13.866 10.691 17.545 Atomic orbital electron populations 1.21989 0.77931 1.02811 1.03459 1.47873 1.07608 1.04398 1.75213 1.20406 1.00596 0.87337 0.88695 1.20801 0.89357 0.96110 0.98559 1.21758 0.99541 0.95122 0.94508 1.21378 0.93282 0.99839 0.94300 1.21806 0.89668 0.97117 1.04456 1.26751 0.56996 0.98022 0.81871 1.99965 1.04122 1.98476 1.99775 1.99925 1.91908 1.79235 1.53638 1.99928 1.79539 1.42957 1.97072 1.99915 1.23794 1.99299 1.96675 1.99954 1.95801 1.25967 1.90408 1.21996 0.98926 1.00488 0.89720 1.20592 0.87521 0.84968 0.72907 1.90575 1.14181 1.87295 1.49959 1.22442 0.98585 0.90386 1.06023 1.17590 0.85553 0.76817 0.85171 1.90685 1.78891 1.61417 1.28200 1.90667 1.17683 1.62424 1.89584 1.21661 1.00039 0.90346 1.00161 1.23023 1.01749 1.05844 0.92004 1.22869 1.00737 0.96999 1.00507 0.91414 0.89376 0.92234 0.87687 0.87592 0.81860 0.80864 0.80631 0.79930 0.89302 0.87149 0.89359 0.89522 0.88726 0.89262 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 338. 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 0.08 1.25 8.92 59.85 0.53 1.78 16 2 N -0.62 -10.26 2.86 -182.95 -0.52 -10.78 16 3 C 0.15 1.77 5.53 -5.20 -0.03 1.74 16 4 C -0.05 -0.44 5.46 -104.62 -0.57 -1.01 16 5 C -0.09 -0.51 9.70 -39.58 -0.38 -0.89 16 6 C -0.07 -0.33 10.05 -39.59 -0.40 -0.72 16 7 C -0.11 -0.93 8.62 -39.59 -0.34 -1.27 16 8 C 0.37 4.63 4.82 -39.58 -0.19 4.44 16 9 F -0.02 -0.46 16.66 2.25 0.04 -0.42 16 10 F -0.25 -4.32 15.31 2.25 0.03 -4.28 16 11 F -0.20 -3.96 15.31 2.25 0.03 -3.92 16 12 F -0.20 -3.56 15.32 2.25 0.03 -3.53 16 13 F -0.12 -2.18 15.31 2.25 0.03 -2.15 16 14 C -0.09 -1.14 8.28 -39.58 -0.33 -1.47 16 15 C 0.55 11.81 6.97 -10.99 -0.08 11.73 16 16 O -0.54 -12.36 14.76 5.55 0.08 -12.28 16 17 C -0.15 -3.58 1.94 -92.92 -0.18 -3.76 16 18 C 0.52 15.05 4.75 36.01 0.17 15.22 16 19 O -0.68 -22.45 17.74 -20.22 -0.36 -22.80 16 20 O -0.69 -21.35 16.90 -20.23 -0.34 -21.69 16 21 C -0.10 -2.34 4.66 -90.62 -0.42 -2.77 16 22 C -0.19 -3.54 10.18 -26.70 -0.27 -3.81 16 23 C -0.17 -3.55 9.87 -26.70 -0.26 -3.82 16 24 H 0.07 1.23 7.84 -51.93 -0.41 0.82 16 25 H 0.09 1.58 5.65 -51.93 -0.29 1.28 16 26 H 0.06 0.58 8.06 -51.93 -0.42 0.16 16 27 H 0.10 1.36 7.37 -51.93 -0.38 0.97 16 28 H 0.11 0.82 8.02 -51.93 -0.42 0.41 16 29 H 0.16 0.41 8.05 -52.49 -0.42 -0.01 16 30 H 0.17 0.12 8.06 -52.48 -0.42 -0.31 16 31 H 0.18 1.30 7.40 -52.48 -0.39 0.91 16 32 H 0.18 2.71 6.93 -52.48 -0.36 2.34 16 33 H 0.09 1.97 7.14 -51.93 -0.37 1.60 16 34 H 0.11 2.65 7.47 -51.93 -0.39 2.26 16 35 H 0.09 1.50 8.14 -51.93 -0.42 1.08 16 36 H 0.09 1.52 8.05 -51.93 -0.42 1.11 16 37 H 0.09 2.03 8.14 -51.93 -0.42 1.61 16 38 H 0.09 1.65 8.14 -51.93 -0.42 1.23 16 LS Contribution 344.37 15.07 5.19 5.19 Total: -1.00 -41.32 344.37 -4.49 -45.80 By element: Atomic # 1 Polarization: 21.44 SS G_CDS: -5.96 Total: 15.47 kcal Atomic # 6 Polarization: 18.15 SS G_CDS: -2.75 Total: 15.40 kcal Atomic # 7 Polarization: -10.26 SS G_CDS: -0.52 Total: -10.78 kcal Atomic # 8 Polarization: -56.16 SS G_CDS: -0.62 Total: -56.77 kcal Atomic # 9 Polarization: -14.48 SS G_CDS: 0.18 Total: -14.30 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -41.32 -4.49 -45.80 kcal The number of atoms in the molecule is 38 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. REAL300009700702.mol2 39 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 313.287 kcal (2) G-P(sol) polarization free energy of solvation -41.316 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 271.971 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.487 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.803 kcal (6) G-S(sol) free energy of system = (1) + (5) 267.484 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.07 seconds