GENERAL INFO
| Title: | Acrinathrin_CONF221_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453143 |
| 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 | 1.333735 |
| F2 | C30 | 1.332115 |
| F3 | C30 | 1.330974 |
| F4 | C31 | 1.332127 |
| F5 | C31 | 1.331366 |
| F6 | C31 | 1.334251 |
| O7 | C21 | 1.419671 |
| O7 | C19 | 1.344843 |
| O8 | C19 | 1.203775 |
| O9 | C22 | 1.359391 |
| O9 | C26 | 1.403105 |
| O10 | C22 | 1.202656 |
| O11 | C28 | 1.363098 |
| O11 | C33 | 1.370153 |
| N12 | C24 | 1.148335 |
| C13 | C17 | 1.508686 |
| C13 | C15 | 1.509652 |
| C13 | C14 | 1.508222 |
| C13 | C16 | 1.509686 |
| C14 | C18 | 1.461146 |
| C14 | C15 | 1.529249 |
| C14 | H39 | 1.080044 |
| C15 | C19 | 1.472227 |
| C15 | H40 | 1.083366 |
| C16 | H42 | 1.090416 |
| C16 | H43 | 1.091426 |
| C16 | H41 | 1.091558 |
| C17 | H44 | 1.090401 |
| C17 | H45 | 1.085451 |
| C17 | H46 | 1.090643 |
| C18 | C20 | 1.341420 |
| C18 | H47 | 1.081846 |
| C20 | H48 | 1.082051 |
| C20 | C22 | 1.459398 |
| C21 | C23 | 1.511875 |
| C21 | H49 | 1.094911 |
| C21 | C24 | 1.464445 |
| C23 | C27 | 1.389724 |
| C23 | C25 | 1.385718 |
| C25 | H50 | 1.083380 |
| C25 | C28 | 1.389891 |
| C26 | C30 | 1.528283 |
| C26 | H51 | 1.096790 |
| C26 | C31 | 1.529857 |
| C27 | C29 | 1.385814 |
| C27 | H52 | 1.082617 |
| C28 | C32 | 1.386996 |
| C29 | H53 | 1.081762 |
| C29 | C32 | 1.386847 |
| C32 | H54 | 1.082676 |
| C33 | C35 | 1.389230 |
| C33 | C34 | 1.386861 |
| C34 | H55 | 1.082354 |
| C34 | C36 | 1.387685 |
| C35 | C37 | 1.387067 |
| C35 | H56 | 1.082597 |
| C36 | C38 | 1.387253 |
| C36 | H57 | 1.082020 |
| C37 | H58 | 1.081989 |
| C37 | C38 | 1.388164 |
| C38 | H59 | 1.081903 |
Solvation input
| CPCM Dielectric | -0.03742677Eh |
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 | -2033.59092679 | Eh |
| Nuclear Repulsion | 4029.29330443 | Eh |
| Electronic Energy | -6062.88423122 | Eh |
| One Electron Energy | -10804.80782611 | Eh |
| Two Electron Energy | 4741.92359489 | Eh |
| Potential Energy | -4059.36157525 | Eh |
| Kinetic Energy | 2025.77064846 | Eh |
| Virial Ratio | 2.00386040 | |
| Dispersion correction | -0.029247928 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.72981 | 73.92522 | -0.80458 |
| y | -40.98461 | 41.01578 | 0.03118 |
| z | 26.84793 | -25.34678 | 1.50115 |
| μ [Debye] | 4.32986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59092679 | Eh |
| Final Single Point Energy | -2033.62017472 | |
| CPCM Dielectric | -0.03742677 | Eh |
| Nuclear Repulsion | 4029.29330443 | Eh |
| Dispersion correction | -0.029247928 | Eh |
Report data
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