GENERAL INFO
| Title: | Acrinathrin_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453224 |
| 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 | 1.332654 |
| F2 | C30 | 1.332494 |
| F3 | C30 | 1.330720 |
| F4 | C31 | 1.332118 |
| F5 | C31 | 1.331904 |
| F6 | C31 | 1.331604 |
| O7 | C19 | 1.343453 |
| O7 | C21 | 1.423617 |
| O8 | C19 | 1.203972 |
| O9 | C22 | 1.360111 |
| O9 | C26 | 1.402916 |
| O10 | C22 | 1.201758 |
| O11 | C28 | 1.367513 |
| O11 | C33 | 1.367276 |
| N12 | C24 | 1.148664 |
| C13 | C17 | 1.508211 |
| C13 | C16 | 1.510504 |
| C13 | C14 | 1.493475 |
| C13 | C15 | 1.516735 |
| C14 | C18 | 1.473089 |
| C14 | C15 | 1.530863 |
| C14 | H39 | 1.083299 |
| C15 | H40 | 1.083291 |
| C15 | C19 | 1.469455 |
| C16 | H43 | 1.091349 |
| C16 | H41 | 1.090721 |
| C16 | H42 | 1.091558 |
| C17 | H44 | 1.091536 |
| C17 | H46 | 1.091146 |
| C17 | H45 | 1.086163 |
| C18 | C20 | 1.339253 |
| C18 | H47 | 1.083488 |
| C20 | C22 | 1.460020 |
| C20 | H48 | 1.082191 |
| C21 | H49 | 1.092694 |
| C21 | C23 | 1.511493 |
| C21 | C24 | 1.466949 |
| C23 | C27 | 1.390386 |
| C23 | C25 | 1.388519 |
| C25 | C28 | 1.385387 |
| C25 | H50 | 1.082639 |
| C26 | C31 | 1.529685 |
| C26 | H51 | 1.096637 |
| C26 | C30 | 1.529318 |
| C27 | H52 | 1.083014 |
| C27 | C29 | 1.386500 |
| C28 | C32 | 1.388167 |
| C29 | C32 | 1.386089 |
| C29 | H53 | 1.081731 |
| C32 | H54 | 1.082974 |
| C33 | C34 | 1.389648 |
| C33 | C35 | 1.389331 |
| C34 | C36 | 1.388777 |
| C34 | H55 | 1.082608 |
| C35 | C37 | 1.386293 |
| C35 | H56 | 1.082887 |
| C36 | C38 | 1.387488 |
| C36 | H57 | 1.082009 |
| C37 | H58 | 1.082474 |
| C37 | C38 | 1.388830 |
| C38 | H59 | 1.081927 |
Solvation input
| CPCM Dielectric | -0.03945656Eh |
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 | -2033.58763693 | Eh |
| Nuclear Repulsion | 4567.63564109 | Eh |
| Electronic Energy | -6601.22327802 | Eh |
| One Electron Energy | -11882.40875978 | Eh |
| Two Electron Energy | 5281.18548176 | Eh |
| Potential Energy | -4059.35269793 | Eh |
| Kinetic Energy | 2025.76506100 | Eh |
| Virial Ratio | 2.00386154 | |
| Dispersion correction | -0.036252091 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.65004 | 46.49750 | 0.84746 |
| y | 12.52810 | -10.58652 | 1.94158 |
| z | 16.82310 | -18.00960 | -1.18650 |
| μ [Debye] | 6.17175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58763693 | Eh |
| Final Single Point Energy | -2033.62388902 | |
| CPCM Dielectric | -0.03945656 | Eh |
| Nuclear Repulsion | 4567.63564109 | Eh |
| Dispersion correction | -0.036252091 | Eh |
Report data
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