GENERAL INFO
| Title: | Acrinathrin_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453203 |
| 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 | 1.331525 |
| F2 | C30 | 1.333335 |
| F3 | C30 | 1.331782 |
| F4 | C31 | 1.333023 |
| F5 | C31 | 1.332243 |
| F6 | C31 | 1.331284 |
| O7 | C19 | 1.348283 |
| O7 | C21 | 1.413799 |
| O8 | C19 | 1.202501 |
| O9 | C22 | 1.359095 |
| O9 | C26 | 1.402745 |
| O10 | C22 | 1.203078 |
| O11 | C33 | 1.368757 |
| O11 | C28 | 1.364389 |
| N12 | C24 | 1.148343 |
| C13 | C14 | 1.510236 |
| C13 | C17 | 1.509435 |
| C13 | C15 | 1.498873 |
| C13 | C16 | 1.511211 |
| C14 | H39 | 1.079971 |
| C14 | C18 | 1.460832 |
| C14 | C15 | 1.539224 |
| C15 | H40 | 1.083807 |
| C15 | C19 | 1.472578 |
| C16 | H42 | 1.091337 |
| C16 | H41 | 1.090674 |
| C16 | H43 | 1.091690 |
| C17 | H44 | 1.085720 |
| C17 | H45 | 1.091357 |
| C17 | H46 | 1.091511 |
| C18 | C20 | 1.341551 |
| C18 | H47 | 1.083390 |
| C20 | H48 | 1.081407 |
| C20 | C22 | 1.459355 |
| C21 | C23 | 1.517165 |
| C21 | C24 | 1.468518 |
| C21 | H49 | 1.093893 |
| C23 | C27 | 1.387466 |
| C23 | C25 | 1.390337 |
| C25 | H50 | 1.083241 |
| C25 | C28 | 1.386175 |
| C26 | H51 | 1.096516 |
| C26 | C30 | 1.532599 |
| C26 | C31 | 1.527523 |
| C27 | C29 | 1.388186 |
| C27 | H52 | 1.082507 |
| C28 | C32 | 1.389740 |
| C29 | C32 | 1.384267 |
| C29 | H53 | 1.081975 |
| C32 | H54 | 1.082585 |
| C33 | C34 | 1.387664 |
| C33 | C35 | 1.389963 |
| C34 | C36 | 1.387446 |
| C34 | H55 | 1.083012 |
| C35 | C37 | 1.387618 |
| C35 | H56 | 1.082783 |
| C36 | C38 | 1.387953 |
| C36 | H57 | 1.082372 |
| C37 | C38 | 1.388434 |
| C37 | H58 | 1.082569 |
| C38 | H59 | 1.082013 |
Solvation input
| CPCM Dielectric | -0.03919813Eh |
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 | -2033.58731258 | Eh |
| Nuclear Repulsion | 4514.26396595 | Eh |
| Electronic Energy | -6547.85127853 | Eh |
| One Electron Energy | -11775.60008805 | Eh |
| Two Electron Energy | 5227.74880952 | Eh |
| Potential Energy | -4059.34369491 | Eh |
| Kinetic Energy | 2025.75638233 | Eh |
| Virial Ratio | 2.00386568 | |
| Dispersion correction | -0.035984912 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.38925 | 51.89571 | 0.50646 |
| y | 5.74863 | -5.48419 | 0.26444 |
| z | 10.52560 | -10.98553 | -0.45993 |
| μ [Debye] | 1.86432 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58731258 | Eh |
| Final Single Point Energy | -2033.62329749 | |
| CPCM Dielectric | -0.03919813 | Eh |
| Nuclear Repulsion | 4514.26396595 | Eh |
| Dispersion correction | -0.035984912 | Eh |
Report data
This HTML file
