GENERAL INFO
| Title: | Acrinathrin_CONF255_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453153 |
| 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 | 1.335191 |
| F2 | C30 | 1.331148 |
| F3 | C30 | 1.331443 |
| F4 | C31 | 1.332690 |
| F5 | C31 | 1.331649 |
| F6 | C31 | 1.332109 |
| O7 | C21 | 1.418507 |
| O7 | C19 | 1.347818 |
| O8 | C19 | 1.203362 |
| O9 | C22 | 1.358372 |
| O9 | C26 | 1.403247 |
| O10 | C22 | 1.201234 |
| O11 | C33 | 1.369795 |
| O11 | C28 | 1.362118 |
| N12 | C24 | 1.148678 |
| C13 | C17 | 1.508490 |
| C13 | C16 | 1.508557 |
| C13 | C15 | 1.528180 |
| C13 | C14 | 1.490350 |
| C14 | H39 | 1.088009 |
| C14 | C18 | 1.479777 |
| C14 | C15 | 1.508051 |
| C15 | C19 | 1.469502 |
| C15 | H40 | 1.083535 |
| C16 | H41 | 1.091895 |
| C16 | H42 | 1.091727 |
| C16 | H43 | 1.090514 |
| C17 | H44 | 1.091913 |
| C17 | H45 | 1.091717 |
| C17 | H46 | 1.088178 |
| C18 | H47 | 1.085643 |
| C18 | C20 | 1.334905 |
| C20 | C22 | 1.460881 |
| C20 | H48 | 1.082321 |
| C21 | C23 | 1.512481 |
| C21 | H49 | 1.094670 |
| C21 | C24 | 1.464617 |
| C23 | C27 | 1.386718 |
| C23 | C25 | 1.388470 |
| C25 | H50 | 1.083963 |
| C25 | C28 | 1.387577 |
| C26 | H51 | 1.096793 |
| C26 | C31 | 1.528466 |
| C26 | C30 | 1.529394 |
| C27 | C29 | 1.387261 |
| C27 | H52 | 1.082675 |
| C28 | C32 | 1.390994 |
| C29 | H53 | 1.082060 |
| C29 | C32 | 1.385940 |
| C32 | H54 | 1.082419 |
| C33 | C34 | 1.387206 |
| C33 | C35 | 1.389570 |
| C34 | C36 | 1.387816 |
| C34 | H55 | 1.082867 |
| C35 | H56 | 1.083123 |
| C35 | C37 | 1.387476 |
| C36 | C38 | 1.387775 |
| C36 | H57 | 1.082438 |
| C37 | H58 | 1.082409 |
| C37 | C38 | 1.388865 |
| C38 | H59 | 1.082080 |
Solvation input
| CPCM Dielectric | -0.03926505Eh |
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 | -2033.58760338 | Eh |
| Nuclear Repulsion | 4316.50394871 | Eh |
| Electronic Energy | -6350.09155209 | Eh |
| One Electron Energy | -11380.49512387 | Eh |
| Two Electron Energy | 5030.40357178 | Eh |
| Potential Energy | -4059.34173191 | Eh |
| Kinetic Energy | 2025.75412853 | Eh |
| Virial Ratio | 2.00386694 | |
| Dispersion correction | -0.032680427 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -65.19467 | 64.57649 | -0.61818 |
| y | -28.82925 | 28.66964 | -0.15961 |
| z | 45.10584 | -42.26393 | 2.84191 |
| μ [Debye] | 7.40360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58760338 | Eh |
| Final Single Point Energy | -2033.62028381 | |
| CPCM Dielectric | -0.03926505 | Eh |
| Nuclear Repulsion | 4316.50394871 | Eh |
| Dispersion correction | -0.032680427 | Eh |
Report data
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