GENERAL INFO
| Title: | Acrinathrin_CONF117_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453088 |
| 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 | 1.333174 |
| F2 | C30 | 1.330899 |
| F3 | C30 | 1.332340 |
| F4 | C31 | 1.331579 |
| F5 | C31 | 1.331770 |
| F6 | C31 | 1.332892 |
| O7 | C21 | 1.425090 |
| O7 | C19 | 1.337673 |
| O8 | C19 | 1.205699 |
| O9 | C26 | 1.403317 |
| O9 | C22 | 1.352684 |
| O10 | C22 | 1.202998 |
| O11 | C33 | 1.369500 |
| O11 | C28 | 1.362768 |
| N12 | C24 | 1.148534 |
| C13 | C15 | 1.520991 |
| C13 | C16 | 1.510547 |
| C13 | C17 | 1.508344 |
| C13 | C14 | 1.491872 |
| C14 | C15 | 1.521413 |
| C14 | C18 | 1.478326 |
| C14 | H39 | 1.085825 |
| C15 | C19 | 1.472459 |
| C15 | H40 | 1.082866 |
| C16 | H41 | 1.091771 |
| C16 | H42 | 1.091444 |
| C16 | H43 | 1.090798 |
| C17 | H44 | 1.091705 |
| C17 | H46 | 1.091202 |
| C17 | H45 | 1.086815 |
| C18 | H47 | 1.085154 |
| C18 | C20 | 1.336946 |
| C20 | H48 | 1.082425 |
| C20 | C22 | 1.460600 |
| C21 | C24 | 1.464699 |
| C21 | H49 | 1.094954 |
| C21 | C23 | 1.510299 |
| C23 | C27 | 1.390200 |
| C23 | C25 | 1.386583 |
| C25 | H50 | 1.082869 |
| C25 | C28 | 1.389148 |
| C26 | H51 | 1.096472 |
| C26 | C30 | 1.528711 |
| C26 | C31 | 1.528725 |
| C27 | C29 | 1.385475 |
| C27 | H52 | 1.083074 |
| C28 | C32 | 1.387664 |
| C29 | H53 | 1.081914 |
| C29 | C32 | 1.386648 |
| C32 | H54 | 1.082805 |
| C33 | C34 | 1.387734 |
| C33 | C35 | 1.390200 |
| C34 | C36 | 1.387476 |
| C34 | H55 | 1.082985 |
| C35 | H56 | 1.082266 |
| C35 | C37 | 1.387461 |
| C36 | C38 | 1.387978 |
| C36 | H57 | 1.082390 |
| C37 | H58 | 1.082439 |
| C37 | C38 | 1.388296 |
| C38 | H59 | 1.082079 |
Solvation input
| CPCM Dielectric | -0.03969419Eh |
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 | -2033.58432092 | Eh |
| Nuclear Repulsion | 4699.12883518 | Eh |
| Electronic Energy | -6732.71315610 | Eh |
| One Electron Energy | -12144.59624986 | Eh |
| Two Electron Energy | 5411.88309376 | Eh |
| Potential Energy | -4059.34756397 | Eh |
| Kinetic Energy | 2025.76324306 | Eh |
| Virial Ratio | 2.00386081 | |
| Dispersion correction | -0.039615050 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.30485 | 37.40318 | 0.09833 |
| y | -6.01282 | 7.22652 | 1.21370 |
| z | -15.29071 | 13.87166 | -1.41905 |
| μ [Debye] | 4.75285 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58432092 | Eh |
| Final Single Point Energy | -2033.62393597 | |
| CPCM Dielectric | -0.03969419 | Eh |
| Nuclear Repulsion | 4699.12883518 | Eh |
| Dispersion correction | -0.039615050 | Eh |
Report data
This HTML file
