GENERAL INFO
| Title: | Acrinathrin_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453079 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H21F6NO5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C30 | 1.331693 |
| F2 | C30 | 1.334394 |
| F3 | C30 | 1.330322 |
| F4 | C31 | 1.330612 |
| F5 | C31 | 1.331304 |
| F6 | C31 | 1.333008 |
| O7 | C21 | 1.419824 |
| O7 | C19 | 1.346530 |
| O8 | C19 | 1.203666 |
| O9 | C22 | 1.358080 |
| O9 | C26 | 1.403679 |
| O10 | C22 | 1.202613 |
| O11 | C33 | 1.370482 |
| O11 | C28 | 1.362163 |
| N12 | C24 | 1.147906 |
| C13 | C16 | 1.509384 |
| C13 | C15 | 1.508099 |
| C13 | C17 | 1.508905 |
| C13 | C14 | 1.506727 |
| C14 | H39 | 1.081269 |
| C14 | C18 | 1.463143 |
| C14 | C15 | 1.531915 |
| C15 | C19 | 1.471348 |
| C15 | H40 | 1.083428 |
| C16 | H41 | 1.091224 |
| C16 | H43 | 1.090345 |
| C16 | H42 | 1.091686 |
| C17 | H46 | 1.091083 |
| C17 | H44 | 1.085830 |
| C17 | H45 | 1.091048 |
| C18 | C20 | 1.340847 |
| C18 | H47 | 1.082468 |
| C20 | H48 | 1.082267 |
| C20 | C22 | 1.459980 |
| C21 | C23 | 1.514715 |
| C21 | C24 | 1.467345 |
| C21 | H49 | 1.093682 |
| C23 | C25 | 1.389978 |
| C23 | C27 | 1.386349 |
| C25 | C28 | 1.387121 |
| C25 | H50 | 1.082953 |
| C26 | H51 | 1.096344 |
| C26 | C31 | 1.529273 |
| C26 | C30 | 1.529234 |
| C27 | C29 | 1.388496 |
| C27 | H52 | 1.082144 |
| C28 | C32 | 1.389456 |
| C29 | C32 | 1.383791 |
| C29 | H53 | 1.081913 |
| C32 | H54 | 1.082639 |
| C33 | C35 | 1.390236 |
| C33 | C34 | 1.386829 |
| C34 | C36 | 1.387921 |
| C34 | H55 | 1.082742 |
| C35 | H56 | 1.083108 |
| C35 | C37 | 1.386666 |
| C36 | C38 | 1.387406 |
| C36 | H57 | 1.082200 |
| C37 | H58 | 1.081930 |
| C37 | C38 | 1.388754 |
| C38 | H59 | 1.081956 |
Solvation input
| CPCM Dielectric | -0.03881865Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.58862707 | Eh |
| Nuclear Repulsion | 4411.75879178 | Eh |
| Electronic Energy | -6445.34741885 | Eh |
| One Electron Energy | -11569.50570749 | Eh |
| Two Electron Energy | 5124.15828865 | Eh |
| Potential Energy | -4059.35584555 | Eh |
| Kinetic Energy | 2025.76721848 | Eh |
| Virial Ratio | 2.00386096 | |
| Dispersion correction | -0.035011711 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -58.62837 | 58.87608 | 0.24770 |
| y | 0.79585 | -0.84729 | -0.05144 |
| z | -12.75750 | 11.14039 | -1.61711 |
| μ [Debye] | 4.16036 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58862707 | Eh |
| Final Single Point Energy | -2033.62363878 | |
| CPCM Dielectric | -0.03881865 | Eh |
| Nuclear Repulsion | 4411.75879178 | Eh |
| Dispersion correction | -0.035011711 | Eh |
Report data
This HTML file
