GENERAL INFO
| Title: | Acrinathrin_CONF273_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453160 |
| 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 | 1.333108 |
| F2 | C30 | 1.332302 |
| F3 | C30 | 1.331354 |
| F4 | C31 | 1.334053 |
| F5 | C31 | 1.331514 |
| F6 | C31 | 1.331053 |
| O7 | C19 | 1.344571 |
| O7 | C21 | 1.419530 |
| O8 | C19 | 1.204021 |
| O9 | C22 | 1.359640 |
| O9 | C26 | 1.402985 |
| O10 | C22 | 1.202453 |
| O11 | C33 | 1.370564 |
| O11 | C28 | 1.360706 |
| N12 | C24 | 1.148972 |
| C13 | C15 | 1.509614 |
| C13 | C17 | 1.508165 |
| C13 | C16 | 1.509567 |
| C13 | C14 | 1.508897 |
| C14 | C15 | 1.528544 |
| C14 | H39 | 1.080142 |
| C14 | C18 | 1.461421 |
| C15 | H40 | 1.083598 |
| C15 | C19 | 1.472670 |
| C16 | H42 | 1.091374 |
| C16 | H41 | 1.090434 |
| C16 | H43 | 1.091541 |
| C17 | H45 | 1.086419 |
| C17 | H44 | 1.091238 |
| C17 | H46 | 1.091107 |
| C18 | C20 | 1.341724 |
| C18 | H47 | 1.081359 |
| C20 | H48 | 1.082282 |
| C20 | C22 | 1.459440 |
| C21 | C24 | 1.469376 |
| C21 | H49 | 1.093910 |
| C21 | C23 | 1.507861 |
| C23 | C27 | 1.386383 |
| C23 | C25 | 1.391226 |
| C25 | H50 | 1.083577 |
| C25 | C28 | 1.387120 |
| C26 | H51 | 1.096045 |
| C26 | C31 | 1.527986 |
| C26 | C30 | 1.527730 |
| C27 | H52 | 1.082369 |
| C27 | C29 | 1.388527 |
| C28 | C32 | 1.391286 |
| C29 | H53 | 1.081779 |
| C29 | C32 | 1.382843 |
| C32 | H54 | 1.082749 |
| C33 | C34 | 1.386203 |
| C33 | C35 | 1.389302 |
| C34 | H55 | 1.082761 |
| C34 | C36 | 1.387843 |
| C35 | H56 | 1.082613 |
| C35 | C37 | 1.386976 |
| C36 | C38 | 1.387467 |
| C36 | H57 | 1.081970 |
| C37 | C38 | 1.388282 |
| C37 | H58 | 1.082226 |
| C38 | H59 | 1.081929 |
Solvation input
| CPCM Dielectric | -0.03876972Eh |
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 | -2033.59204849 | Eh |
| Nuclear Repulsion | 4053.50908807 | Eh |
| Electronic Energy | -6087.10113656 | Eh |
| One Electron Energy | -10853.81126500 | Eh |
| Two Electron Energy | 4766.71012844 | Eh |
| Potential Energy | -4059.35583462 | Eh |
| Kinetic Energy | 2025.76378613 | Eh |
| Virial Ratio | 2.00386435 | |
| Dispersion correction | -0.028406420 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.41582 | 72.10052 | -2.31531 |
| y | -32.24627 | 32.39378 | 0.14750 |
| z | -18.63215 | 16.64374 | -1.98842 |
| μ [Debye] | 7.76651 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59204849 | Eh |
| Final Single Point Energy | -2033.62045491 | |
| CPCM Dielectric | -0.03876972 | Eh |
| Nuclear Repulsion | 4053.50908807 | Eh |
| Dispersion correction | -0.028406420 | Eh |
Report data
This HTML file
