GENERAL INFO
| Title: | Acrinathrin_CONF416_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453194 |
| 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 | 1.332336 |
| F2 | C30 | 1.330849 |
| F3 | C30 | 1.331351 |
| F4 | C31 | 1.332342 |
| F5 | C31 | 1.332196 |
| F6 | C31 | 1.332797 |
| O7 | C19 | 1.341199 |
| O7 | C21 | 1.411715 |
| O8 | C19 | 1.204818 |
| O9 | C26 | 1.403268 |
| O9 | C22 | 1.358349 |
| O10 | C22 | 1.201566 |
| O11 | C28 | 1.369306 |
| O11 | C33 | 1.366198 |
| N12 | C24 | 1.148515 |
| C13 | C16 | 1.509478 |
| C13 | C17 | 1.508391 |
| C13 | C15 | 1.525336 |
| C13 | C14 | 1.495880 |
| C14 | C15 | 1.514480 |
| C14 | C18 | 1.477094 |
| C14 | H39 | 1.086478 |
| C15 | H40 | 1.083750 |
| C15 | C19 | 1.471132 |
| C16 | H42 | 1.091549 |
| C16 | H43 | 1.090380 |
| C16 | H41 | 1.090961 |
| C17 | H45 | 1.086451 |
| C17 | H46 | 1.091331 |
| C17 | H44 | 1.091649 |
| C18 | C20 | 1.337323 |
| C18 | H47 | 1.082487 |
| C20 | H48 | 1.081857 |
| C20 | C22 | 1.459334 |
| C21 | C24 | 1.470596 |
| C21 | C23 | 1.512659 |
| C21 | H49 | 1.095068 |
| C23 | C27 | 1.391059 |
| C23 | C25 | 1.386295 |
| C25 | C28 | 1.388954 |
| C25 | H50 | 1.082079 |
| C26 | H51 | 1.096337 |
| C26 | C31 | 1.527022 |
| C26 | C30 | 1.527537 |
| C27 | C29 | 1.384465 |
| C27 | H52 | 1.083443 |
| C28 | C32 | 1.383459 |
| C29 | C32 | 1.388549 |
| C29 | H53 | 1.081711 |
| C32 | H54 | 1.082586 |
| C33 | C35 | 1.389983 |
| C33 | C34 | 1.389841 |
| C34 | C36 | 1.385641 |
| C34 | H55 | 1.082994 |
| C35 | H56 | 1.082758 |
| C35 | C37 | 1.389490 |
| C36 | H57 | 1.081528 |
| C36 | C38 | 1.389061 |
| C37 | C38 | 1.387427 |
| C37 | H58 | 1.082427 |
| C38 | H59 | 1.081963 |
Solvation input
| CPCM Dielectric | -0.04003061Eh |
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 | -2033.58451820 | Eh |
| Nuclear Repulsion | 4483.65648574 | Eh |
| Electronic Energy | -6517.24100393 | Eh |
| One Electron Energy | -11712.48944997 | Eh |
| Two Electron Energy | 5195.24844604 | Eh |
| Potential Energy | -4059.36603666 | Eh |
| Kinetic Energy | 2025.78151847 | Eh |
| Virial Ratio | 2.00385185 | |
| Dispersion correction | -0.037766382 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.65014 | 52.45008 | 0.79994 |
| y | -6.12873 | 5.05401 | -1.07471 |
| z | -1.18840 | -0.40579 | -1.59419 |
| μ [Debye] | 5.29302 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.5845182 | Eh |
| Final Single Point Energy | -2033.62228458 | |
| CPCM Dielectric | -0.04003061 | Eh |
| Nuclear Repulsion | 4483.65648574 | Eh |
| Dispersion correction | -0.037766382 | Eh |
Report data
This HTML file
