GENERAL INFO
| Title: | Acrinathrin_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453168 |
| 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 | 1.331379 |
| F2 | C30 | 1.332298 |
| F3 | C30 | 1.333267 |
| F4 | C31 | 1.331154 |
| F5 | C31 | 1.332423 |
| F6 | C31 | 1.332365 |
| O7 | C19 | 1.348997 |
| O7 | C21 | 1.413735 |
| O8 | C19 | 1.202132 |
| O9 | C22 | 1.360791 |
| O9 | C26 | 1.402461 |
| O10 | C22 | 1.202487 |
| O11 | C33 | 1.367614 |
| O11 | C28 | 1.363913 |
| N12 | C24 | 1.148599 |
| C13 | C14 | 1.512008 |
| C13 | C17 | 1.509092 |
| C13 | C15 | 1.497171 |
| C13 | C16 | 1.510909 |
| C14 | H39 | 1.080153 |
| C14 | C18 | 1.460700 |
| C14 | C15 | 1.538986 |
| C15 | H40 | 1.083947 |
| C15 | C19 | 1.474054 |
| C16 | H42 | 1.091282 |
| C16 | H41 | 1.090673 |
| C16 | H43 | 1.091595 |
| C17 | H46 | 1.091417 |
| C17 | H44 | 1.085555 |
| C17 | H45 | 1.091280 |
| C18 | C20 | 1.341666 |
| C18 | H47 | 1.083492 |
| C20 | H48 | 1.081098 |
| C20 | C22 | 1.459382 |
| C21 | C23 | 1.517277 |
| C21 | C24 | 1.467721 |
| C21 | H49 | 1.093929 |
| C23 | C27 | 1.387607 |
| C23 | C25 | 1.389914 |
| C25 | H50 | 1.083116 |
| C25 | C28 | 1.386190 |
| C26 | H51 | 1.096359 |
| C26 | C30 | 1.531700 |
| C26 | C31 | 1.528921 |
| C27 | C29 | 1.388149 |
| C27 | H52 | 1.082581 |
| C28 | C32 | 1.389617 |
| C29 | C32 | 1.384713 |
| C29 | H53 | 1.081993 |
| C32 | H54 | 1.082456 |
| C33 | C34 | 1.388210 |
| C33 | C35 | 1.389613 |
| C34 | C36 | 1.386879 |
| C34 | H55 | 1.082938 |
| C35 | C37 | 1.387916 |
| C35 | H56 | 1.082642 |
| C36 | C38 | 1.388142 |
| C36 | H57 | 1.082056 |
| C37 | C38 | 1.387987 |
| C37 | H58 | 1.082461 |
| C38 | H59 | 1.081916 |
Solvation input
| CPCM Dielectric | -0.03914854Eh |
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 | -2033.58637987 | Eh |
| Nuclear Repulsion | 4514.85117410 | Eh |
| Electronic Energy | -6548.43755397 | Eh |
| One Electron Energy | -11776.67560606 | Eh |
| Two Electron Energy | 5228.23805209 | Eh |
| Potential Energy | -4059.34072905 | Eh |
| Kinetic Energy | 2025.75434918 | Eh |
| Virial Ratio | 2.00386623 | |
| Dispersion correction | -0.036489944 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.67204 | 52.16548 | 0.49344 |
| y | 4.61237 | -4.32724 | 0.28513 |
| z | 9.28566 | -9.78310 | -0.49744 |
| μ [Debye] | 1.92276 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58637987 | Eh |
| Final Single Point Energy | -2033.62286982 | |
| CPCM Dielectric | -0.03914854 | Eh |
| Nuclear Repulsion | 4514.8511741 | Eh |
| Dispersion correction | -0.036489944 | Eh |
Report data
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