GENERAL INFO
| Title: | Acrinathrin_CONF204_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453134 |
| 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 | 1.332069 |
| F2 | C30 | 1.332196 |
| F3 | C30 | 1.332048 |
| F4 | C31 | 1.332302 |
| F5 | C31 | 1.331103 |
| F6 | C31 | 1.333064 |
| O7 | C19 | 1.346515 |
| O7 | C21 | 1.418217 |
| O8 | C19 | 1.202648 |
| O9 | C22 | 1.359887 |
| O9 | C26 | 1.402579 |
| O10 | C22 | 1.202509 |
| O11 | C33 | 1.368037 |
| O11 | C28 | 1.365484 |
| N12 | C24 | 1.148406 |
| C13 | C16 | 1.507904 |
| C13 | C17 | 1.509447 |
| C13 | C14 | 1.513450 |
| C13 | C15 | 1.513248 |
| C14 | C18 | 1.463874 |
| C14 | H39 | 1.080697 |
| C14 | C15 | 1.516981 |
| C15 | H40 | 1.084335 |
| C15 | C19 | 1.473803 |
| C16 | H43 | 1.090328 |
| C16 | H41 | 1.091524 |
| C16 | H42 | 1.091853 |
| C17 | H46 | 1.091368 |
| C17 | H44 | 1.087494 |
| C17 | H45 | 1.091482 |
| C18 | H47 | 1.081459 |
| C18 | C20 | 1.341538 |
| C20 | H48 | 1.082130 |
| C20 | C22 | 1.459422 |
| C21 | C23 | 1.514027 |
| C21 | H49 | 1.095324 |
| C21 | C24 | 1.464801 |
| C23 | C25 | 1.389093 |
| C23 | C27 | 1.386587 |
| C25 | H50 | 1.083324 |
| C25 | C28 | 1.385336 |
| C26 | C30 | 1.528611 |
| C26 | H51 | 1.096743 |
| C26 | C31 | 1.529145 |
| C27 | H52 | 1.082818 |
| C27 | C29 | 1.388060 |
| C28 | C32 | 1.390062 |
| C29 | C32 | 1.385309 |
| C29 | H53 | 1.081962 |
| C32 | H54 | 1.082899 |
| C33 | C34 | 1.390022 |
| C33 | C35 | 1.388500 |
| C34 | H55 | 1.082876 |
| C34 | C36 | 1.387978 |
| C35 | H56 | 1.083017 |
| C35 | C37 | 1.387093 |
| C36 | H57 | 1.082451 |
| C36 | C38 | 1.388019 |
| C37 | H58 | 1.082472 |
| C37 | C38 | 1.388372 |
| C38 | H59 | 1.081973 |
Solvation input
| CPCM Dielectric | -0.03789946Eh |
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 | -2033.58916705 | Eh |
| Nuclear Repulsion | 4133.93131414 | Eh |
| Electronic Energy | -6167.52048119 | Eh |
| One Electron Energy | -11013.69513467 | Eh |
| Two Electron Energy | 4846.17465347 | Eh |
| Potential Energy | -4059.33768638 | Eh |
| Kinetic Energy | 2025.74851933 | Eh |
| Virial Ratio | 2.00387049 | |
| Dispersion correction | -0.031989458 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -62.00051 | 62.35908 | 0.35857 |
| y | -45.86749 | 44.25142 | -1.61607 |
| z | 32.96217 | -32.46614 | 0.49603 |
| μ [Debye] | 4.39245 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58916705 | Eh |
| Final Single Point Energy | -2033.62115651 | |
| CPCM Dielectric | -0.03789946 | Eh |
| Nuclear Repulsion | 4133.93131414 | Eh |
| Dispersion correction | -0.031989458 | Eh |
Report data
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