GENERAL INFO
| Title: | Acrinathrin_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453209 |
| 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 | 1.331116 |
| F2 | C30 | 1.330359 |
| F3 | C30 | 1.333052 |
| F4 | C31 | 1.331527 |
| F5 | C31 | 1.333341 |
| F6 | C31 | 1.331283 |
| O7 | C19 | 1.349310 |
| O7 | C21 | 1.417825 |
| O8 | C19 | 1.203730 |
| O9 | C26 | 1.403721 |
| O9 | C22 | 1.356317 |
| O10 | C22 | 1.201191 |
| O11 | C33 | 1.371899 |
| O11 | C28 | 1.361120 |
| N12 | C24 | 1.148800 |
| C13 | C15 | 1.525293 |
| C13 | C14 | 1.490551 |
| C13 | C16 | 1.508434 |
| C13 | C17 | 1.508427 |
| C14 | C15 | 1.510083 |
| C14 | C18 | 1.479080 |
| C14 | H39 | 1.088262 |
| C15 | C19 | 1.470790 |
| C15 | H40 | 1.083479 |
| C16 | H43 | 1.090723 |
| C16 | H41 | 1.091985 |
| C16 | H42 | 1.091581 |
| C17 | H45 | 1.088351 |
| C17 | H44 | 1.091724 |
| C17 | H46 | 1.091434 |
| C18 | C20 | 1.334052 |
| C18 | H47 | 1.086121 |
| C20 | H48 | 1.082455 |
| C20 | C22 | 1.462570 |
| C21 | C23 | 1.508778 |
| C21 | H49 | 1.093810 |
| C21 | C24 | 1.469331 |
| C23 | C27 | 1.386233 |
| C23 | C25 | 1.391595 |
| C25 | H50 | 1.083904 |
| C25 | C28 | 1.387190 |
| C26 | C31 | 1.529680 |
| C26 | C30 | 1.530821 |
| C26 | H51 | 1.096503 |
| C27 | C29 | 1.389093 |
| C27 | H52 | 1.082427 |
| C28 | C32 | 1.391660 |
| C29 | H53 | 1.081960 |
| C29 | C32 | 1.382925 |
| C32 | H54 | 1.082889 |
| C33 | C34 | 1.386232 |
| C33 | C35 | 1.389397 |
| C34 | C36 | 1.388485 |
| C34 | H55 | 1.082863 |
| C35 | C37 | 1.387054 |
| C35 | H56 | 1.083243 |
| C36 | H57 | 1.082437 |
| C36 | C38 | 1.387641 |
| C37 | H58 | 1.082358 |
| C37 | C38 | 1.389129 |
| C38 | H59 | 1.082073 |
Solvation input
| CPCM Dielectric | -0.03764725Eh |
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 | -2033.58823581 | Eh |
| Nuclear Repulsion | 4420.35796697 | Eh |
| Electronic Energy | -6453.94620279 | Eh |
| One Electron Energy | -11590.22781074 | Eh |
| Two Electron Energy | 5136.28160795 | Eh |
| Potential Energy | -4059.34371537 | Eh |
| Kinetic Energy | 2025.75547956 | Eh |
| Virial Ratio | 2.00386659 | |
| Dispersion correction | -0.032868636 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -58.17395 | 55.25762 | -2.91633 |
| y | -7.80665 | 8.62801 | 0.82136 |
| z | -29.41861 | 27.95429 | -1.46433 |
| μ [Debye] | 8.55339 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58823581 | Eh |
| Final Single Point Energy | -2033.62110445 | |
| CPCM Dielectric | -0.03764725 | Eh |
| Nuclear Repulsion | 4420.35796697 | Eh |
| Dispersion correction | -0.032868636 | Eh |
Report data
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