GENERAL INFO
| Title: | Acrinathrin_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453211 |
| 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 | 1.330140 |
| F2 | C30 | 1.331791 |
| F3 | C30 | 1.333502 |
| F4 | C31 | 1.331834 |
| F5 | C31 | 1.333686 |
| F6 | C31 | 1.331531 |
| O7 | C19 | 1.348411 |
| O7 | C21 | 1.419588 |
| O8 | C19 | 1.203346 |
| O9 | C26 | 1.403768 |
| O9 | C22 | 1.357275 |
| O10 | C22 | 1.201485 |
| O11 | C28 | 1.362963 |
| O11 | C33 | 1.368780 |
| N12 | C24 | 1.148766 |
| C13 | C15 | 1.524548 |
| C13 | C16 | 1.509035 |
| C13 | C17 | 1.508104 |
| C13 | C14 | 1.489962 |
| C14 | C18 | 1.479871 |
| C14 | H39 | 1.088080 |
| C14 | C15 | 1.511379 |
| C15 | H40 | 1.083390 |
| C15 | C19 | 1.469246 |
| C16 | H43 | 1.090725 |
| C16 | H41 | 1.091831 |
| C16 | H42 | 1.091630 |
| C17 | H44 | 1.091719 |
| C17 | H45 | 1.087888 |
| C17 | H46 | 1.091560 |
| C18 | C20 | 1.335076 |
| C18 | H47 | 1.085904 |
| C20 | H48 | 1.082308 |
| C20 | C22 | 1.462572 |
| C21 | H49 | 1.093465 |
| C21 | C23 | 1.506928 |
| C21 | C24 | 1.469246 |
| C23 | C27 | 1.387681 |
| C23 | C25 | 1.390690 |
| C25 | H50 | 1.084062 |
| C25 | C28 | 1.387210 |
| C26 | C30 | 1.530762 |
| C26 | C31 | 1.529421 |
| C26 | H51 | 1.096465 |
| C27 | C29 | 1.387968 |
| C27 | H52 | 1.082373 |
| C28 | C32 | 1.389943 |
| C29 | C32 | 1.383971 |
| C29 | H53 | 1.081874 |
| C32 | H54 | 1.082738 |
| C33 | C34 | 1.387878 |
| C33 | C35 | 1.389624 |
| C34 | C36 | 1.387212 |
| C34 | H55 | 1.082844 |
| C35 | H56 | 1.082880 |
| C35 | C37 | 1.387639 |
| C36 | H57 | 1.082396 |
| C36 | C38 | 1.387989 |
| C37 | C38 | 1.388335 |
| C37 | H58 | 1.082347 |
| C38 | H59 | 1.081988 |
Solvation input
| CPCM Dielectric | -0.03733270Eh |
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 | -2033.58821075 | Eh |
| Nuclear Repulsion | 4362.77168222 | Eh |
| Electronic Energy | -6396.35989297 | Eh |
| One Electron Energy | -11474.73850501 | Eh |
| Two Electron Energy | 5078.37861205 | Eh |
| Potential Energy | -4059.34471823 | Eh |
| Kinetic Energy | 2025.75650748 | Eh |
| Virial Ratio | 2.00386606 | |
| Dispersion correction | -0.032248322 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -62.39674 | 59.44676 | -2.94997 |
| y | -12.71719 | 13.41240 | 0.69522 |
| z | -25.07521 | 24.02128 | -1.05392 |
| μ [Debye] | 8.15613 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58821075 | Eh |
| Final Single Point Energy | -2033.62045907 | |
| CPCM Dielectric | -0.0373327 | Eh |
| Nuclear Repulsion | 4362.77168222 | Eh |
| Dispersion correction | -0.032248322 | Eh |
Report data
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