GENERAL INFO
| Title: | Acrinathrin_CONF75_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453242 |
| 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 | 1.332938 |
| F2 | C30 | 1.330254 |
| F3 | C30 | 1.332260 |
| F4 | C31 | 1.331812 |
| F5 | C31 | 1.331291 |
| F6 | C31 | 1.332301 |
| O7 | C19 | 1.345137 |
| O7 | C21 | 1.425282 |
| O8 | C19 | 1.206031 |
| O9 | C22 | 1.358158 |
| O9 | C26 | 1.405064 |
| O10 | C22 | 1.203639 |
| O11 | C33 | 1.374608 |
| O11 | C28 | 1.366215 |
| N12 | C24 | 1.150574 |
| C13 | C17 | 1.507214 |
| C13 | C16 | 1.509007 |
| C13 | C14 | 1.486830 |
| C13 | C15 | 1.526467 |
| C14 | C18 | 1.476440 |
| C14 | H39 | 1.084913 |
| C14 | C15 | 1.521059 |
| C15 | C19 | 1.468367 |
| C15 | H40 | 1.083078 |
| C16 | H43 | 1.090341 |
| C16 | H42 | 1.090877 |
| C16 | H41 | 1.091321 |
| C17 | H45 | 1.091145 |
| C17 | H44 | 1.090830 |
| C17 | H46 | 1.086761 |
| C18 | C20 | 1.337225 |
| C18 | H47 | 1.084404 |
| C20 | C22 | 1.458242 |
| C20 | H48 | 1.081665 |
| C21 | C23 | 1.511123 |
| C21 | H49 | 1.092149 |
| C21 | C24 | 1.466631 |
| C23 | C27 | 1.390055 |
| C23 | C25 | 1.389313 |
| C25 | H50 | 1.081330 |
| C25 | C28 | 1.387616 |
| C26 | C31 | 1.526667 |
| C26 | H51 | 1.096191 |
| C26 | C30 | 1.529693 |
| C27 | C29 | 1.386642 |
| C27 | H52 | 1.082526 |
| C28 | C32 | 1.388420 |
| C29 | H53 | 1.081624 |
| C29 | C32 | 1.384469 |
| C32 | H54 | 1.082515 |
| C33 | C35 | 1.390420 |
| C33 | C34 | 1.387031 |
| C34 | H55 | 1.082529 |
| C34 | C36 | 1.387758 |
| C35 | H56 | 1.082460 |
| C35 | C37 | 1.387457 |
| C36 | C38 | 1.387623 |
| C36 | H57 | 1.081983 |
| C37 | H58 | 1.082043 |
| C37 | C38 | 1.388634 |
| C38 | H59 | 1.081688 |
Solvation input
| CPCM Dielectric | -0.04887590Eh |
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 | -2033.57311335 | Eh |
| Nuclear Repulsion | 4682.72653450 | Eh |
| Electronic Energy | -6716.29964784 | Eh |
| One Electron Energy | -12113.84494382 | Eh |
| Two Electron Energy | 5397.54529598 | Eh |
| Potential Energy | -4059.33386140 | Eh |
| Kinetic Energy | 2025.76074806 | Eh |
| Virial Ratio | 2.00385651 | |
| Dispersion correction | -0.038280352 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -48.26690 | 48.26668 | -0.00022 |
| y | 12.91597 | -10.59556 | 2.32041 |
| z | 23.97824 | -24.57865 | -0.60041 |
| μ [Debye] | 6.09225 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.57311335 | Eh |
| Final Single Point Energy | -2033.6113937 | |
| CPCM Dielectric | -0.0488759 | Eh |
| Nuclear Repulsion | 4682.7265345 | Eh |
| Dispersion correction | -0.038280352 | Eh |
Report data
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