GENERAL INFO
| Title: | Acrinathrin_CONF246_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453151 |
| 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 | 1.330827 |
| F2 | C30 | 1.331300 |
| F3 | C30 | 1.333566 |
| F4 | C31 | 1.333362 |
| F5 | C31 | 1.330807 |
| F6 | C31 | 1.332065 |
| O7 | C19 | 1.345176 |
| O7 | C21 | 1.420384 |
| O8 | C19 | 1.203356 |
| O9 | C22 | 1.359133 |
| O9 | C26 | 1.403985 |
| O10 | C22 | 1.202423 |
| O11 | C28 | 1.360733 |
| O11 | C33 | 1.370357 |
| N12 | C24 | 1.148225 |
| C13 | C17 | 1.508240 |
| C13 | C14 | 1.509583 |
| C13 | C15 | 1.510995 |
| C13 | C16 | 1.508835 |
| C14 | H39 | 1.080474 |
| C14 | C18 | 1.462135 |
| C14 | C15 | 1.525525 |
| C15 | C19 | 1.472936 |
| C15 | H40 | 1.083530 |
| C16 | H42 | 1.091433 |
| C16 | H41 | 1.090254 |
| C16 | H43 | 1.091617 |
| C17 | H45 | 1.086632 |
| C17 | H46 | 1.091503 |
| C17 | H44 | 1.090804 |
| C18 | H47 | 1.081751 |
| C18 | C20 | 1.341541 |
| C20 | C22 | 1.460084 |
| C20 | H48 | 1.082278 |
| C21 | H49 | 1.095156 |
| C21 | C24 | 1.463919 |
| C21 | C23 | 1.512395 |
| C23 | C25 | 1.384678 |
| C23 | C27 | 1.390267 |
| C25 | H50 | 1.083662 |
| C25 | C28 | 1.389519 |
| C26 | C30 | 1.529283 |
| C26 | H51 | 1.095973 |
| C26 | C31 | 1.528542 |
| C27 | H52 | 1.082639 |
| C27 | C29 | 1.385378 |
| C28 | C32 | 1.388961 |
| C29 | H53 | 1.081952 |
| C29 | C32 | 1.387654 |
| C32 | H54 | 1.082288 |
| C33 | C35 | 1.386578 |
| C33 | C34 | 1.389314 |
| C34 | C36 | 1.387164 |
| C34 | H55 | 1.083017 |
| C35 | C37 | 1.387962 |
| C35 | H56 | 1.082872 |
| C36 | H57 | 1.082376 |
| C36 | C38 | 1.388692 |
| C37 | H58 | 1.082341 |
| C37 | C38 | 1.387583 |
| C38 | H59 | 1.082033 |
Solvation input
| CPCM Dielectric | -0.03763829Eh |
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 | -2033.59064450 | Eh |
| Nuclear Repulsion | 3996.24605903 | Eh |
| Electronic Energy | -6029.83670353 | Eh |
| One Electron Energy | -10738.80610746 | Eh |
| Two Electron Energy | 4708.96940393 | Eh |
| Potential Energy | -4059.35460706 | Eh |
| Kinetic Energy | 2025.76396256 | Eh |
| Virial Ratio | 2.00386357 | |
| Dispersion correction | -0.029290773 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -72.31625 | 71.65322 | -0.66303 |
| y | -51.15677 | 50.49885 | -0.65792 |
| z | 39.89800 | -37.59502 | 2.30297 |
| μ [Debye] | 6.31684 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.5906445 | Eh |
| Final Single Point Energy | -2033.61993528 | |
| CPCM Dielectric | -0.03763829 | Eh |
| Nuclear Repulsion | 3996.24605903 | Eh |
| Dispersion correction | -0.029290773 | Eh |
Report data
This HTML file
