GENERAL INFO
| Title: | Acrinathrin_CONF181_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453124 |
| 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 | 1.333788 |
| F2 | C30 | 1.331950 |
| F3 | C30 | 1.331906 |
| F4 | C31 | 1.331269 |
| F5 | C31 | 1.332087 |
| F6 | C31 | 1.333013 |
| O7 | C21 | 1.419875 |
| O7 | C19 | 1.344819 |
| O8 | C19 | 1.203380 |
| O9 | C26 | 1.402943 |
| O9 | C22 | 1.360065 |
| O10 | C22 | 1.202714 |
| O11 | C33 | 1.370058 |
| O11 | C28 | 1.361239 |
| N12 | C24 | 1.148616 |
| C13 | C16 | 1.509209 |
| C13 | C14 | 1.509282 |
| C13 | C17 | 1.508737 |
| C13 | C15 | 1.511092 |
| C14 | C18 | 1.462023 |
| C14 | C15 | 1.525301 |
| C14 | H39 | 1.080150 |
| C15 | H40 | 1.083627 |
| C15 | C19 | 1.471562 |
| C16 | H42 | 1.090281 |
| C16 | H43 | 1.091520 |
| C16 | H41 | 1.091776 |
| C17 | H44 | 1.091752 |
| C17 | H45 | 1.087079 |
| C17 | H46 | 1.092182 |
| C18 | C20 | 1.341798 |
| C18 | H47 | 1.081768 |
| C20 | C22 | 1.459648 |
| C20 | H48 | 1.082258 |
| C21 | C24 | 1.464834 |
| C21 | H49 | 1.095173 |
| C21 | C23 | 1.511943 |
| C23 | C27 | 1.385975 |
| C23 | C25 | 1.389650 |
| C25 | H50 | 1.083364 |
| C25 | C28 | 1.387482 |
| C26 | H51 | 1.096614 |
| C26 | C31 | 1.528174 |
| C26 | C30 | 1.527659 |
| C27 | H52 | 1.082498 |
| C27 | C29 | 1.387956 |
| C28 | C32 | 1.390464 |
| C29 | C32 | 1.384280 |
| C29 | H53 | 1.081869 |
| C32 | H54 | 1.082747 |
| C33 | C35 | 1.387276 |
| C33 | C34 | 1.389698 |
| C34 | C36 | 1.387123 |
| C34 | H55 | 1.082967 |
| C35 | H56 | 1.082886 |
| C35 | C37 | 1.387834 |
| C36 | H57 | 1.082447 |
| C36 | C38 | 1.388657 |
| C37 | C38 | 1.387673 |
| C37 | H58 | 1.082419 |
| C38 | H59 | 1.081992 |
Solvation input
| CPCM Dielectric | -0.03688279Eh |
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 | -2033.59076595 | Eh |
| Nuclear Repulsion | 4100.43688463 | Eh |
| Electronic Energy | -6134.02765058 | Eh |
| One Electron Energy | -10947.08376159 | Eh |
| Two Electron Energy | 4813.05611100 | Eh |
| Potential Energy | -4059.34863535 | Eh |
| Kinetic Energy | 2025.75786940 | Eh |
| Virial Ratio | 2.00386665 | |
| Dispersion correction | -0.030253414 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -64.11532 | 64.13395 | 0.01863 |
| y | -55.47528 | 53.93395 | -1.54133 |
| z | 34.76104 | -34.14968 | 0.61137 |
| μ [Debye] | 4.21496 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59076595 | Eh |
| Final Single Point Energy | -2033.62101937 | |
| CPCM Dielectric | -0.03688279 | Eh |
| Nuclear Repulsion | 4100.43688463 | Eh |
| Dispersion correction | -0.030253414 | Eh |
Report data
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