GENERAL INFO
| Title: | Acrinathrin_CONF20_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453237 |
| 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 | 1.332496 |
| F2 | C30 | 1.332509 |
| F3 | C30 | 1.332449 |
| F4 | C31 | 1.331597 |
| F5 | C31 | 1.332896 |
| F6 | C31 | 1.331459 |
| O7 | C21 | 1.420879 |
| O7 | C19 | 1.337262 |
| O8 | C19 | 1.207526 |
| O9 | C22 | 1.358968 |
| O9 | C26 | 1.404191 |
| O10 | C22 | 1.203930 |
| O11 | C33 | 1.374527 |
| O11 | C28 | 1.363460 |
| N12 | C24 | 1.150257 |
| C13 | C16 | 1.510253 |
| C13 | C17 | 1.508014 |
| C13 | C15 | 1.524285 |
| C13 | C14 | 1.488250 |
| C14 | C18 | 1.477367 |
| C14 | C15 | 1.522221 |
| C14 | H39 | 1.086044 |
| C15 | H40 | 1.083254 |
| C15 | C19 | 1.470279 |
| C16 | H41 | 1.091334 |
| C16 | H42 | 1.090942 |
| C16 | H43 | 1.090355 |
| C17 | H46 | 1.086782 |
| C17 | H44 | 1.090834 |
| C17 | H45 | 1.091265 |
| C18 | C20 | 1.337504 |
| C18 | H47 | 1.084798 |
| C20 | C22 | 1.458253 |
| C20 | H48 | 1.082251 |
| C21 | H49 | 1.093384 |
| C21 | C23 | 1.509138 |
| C21 | C24 | 1.463923 |
| C23 | C25 | 1.392317 |
| C23 | C27 | 1.384746 |
| C25 | H50 | 1.082279 |
| C25 | C28 | 1.385902 |
| C26 | C31 | 1.527619 |
| C26 | H51 | 1.096144 |
| C26 | C30 | 1.529984 |
| C27 | C29 | 1.390105 |
| C27 | H52 | 1.082358 |
| C28 | C32 | 1.392718 |
| C29 | H53 | 1.081621 |
| C29 | C32 | 1.382478 |
| C32 | H54 | 1.082664 |
| C33 | C34 | 1.386536 |
| C33 | C35 | 1.389123 |
| C34 | C36 | 1.388014 |
| C34 | H55 | 1.081599 |
| C35 | C37 | 1.387512 |
| C35 | H56 | 1.082674 |
| C36 | H57 | 1.082033 |
| C36 | C38 | 1.387625 |
| C37 | C38 | 1.389007 |
| C37 | H58 | 1.082069 |
| C38 | H59 | 1.081750 |
Solvation input
| CPCM Dielectric | -0.04603797Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.57218924 | Eh |
| Nuclear Repulsion | 4719.08667895 | Eh |
| Electronic Energy | -6752.65886820 | Eh |
| One Electron Energy | -12185.02407196 | Eh |
| Two Electron Energy | 5432.36520377 | Eh |
| Potential Energy | -4059.32537559 | Eh |
| Kinetic Energy | 2025.75318635 | Eh |
| Virial Ratio | 2.00385980 | |
| Dispersion correction | -0.040258486 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.80069 | 46.86249 | 0.06180 |
| y | 12.13377 | -11.07331 | 1.06046 |
| z | 30.05159 | -28.59927 | 1.45232 |
| μ [Debye] | 4.57356 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.57218924 | Eh |
| Final Single Point Energy | -2033.61244773 | |
| CPCM Dielectric | -0.04603797 | Eh |
| Nuclear Repulsion | 4719.08667895 | Eh |
| Dispersion correction | -0.040258486 | Eh |
Report data
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