GENERAL INFO
| Title: | Acrinathrin_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453200 |
| 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 | 1.333518 |
| F2 | C30 | 1.331455 |
| F3 | C30 | 1.331546 |
| F4 | C31 | 1.330985 |
| F5 | C31 | 1.331665 |
| F6 | C31 | 1.334150 |
| O7 | C19 | 1.348621 |
| O7 | C21 | 1.412798 |
| O8 | C19 | 1.202794 |
| O9 | C26 | 1.403386 |
| O9 | C22 | 1.359376 |
| O10 | C22 | 1.202616 |
| O11 | C33 | 1.372511 |
| O11 | C28 | 1.360582 |
| N12 | C24 | 1.148497 |
| C13 | C14 | 1.509301 |
| C13 | C15 | 1.503141 |
| C13 | C16 | 1.510239 |
| C13 | C17 | 1.508737 |
| C14 | H39 | 1.080277 |
| C14 | C18 | 1.461747 |
| C14 | C15 | 1.535101 |
| C15 | C19 | 1.471738 |
| C15 | H40 | 1.083487 |
| C16 | H42 | 1.090381 |
| C16 | H41 | 1.091604 |
| C16 | H43 | 1.091185 |
| C17 | H44 | 1.091269 |
| C17 | H45 | 1.085619 |
| C17 | H46 | 1.091219 |
| C18 | C20 | 1.341120 |
| C18 | H47 | 1.082842 |
| C20 | H48 | 1.082136 |
| C20 | C22 | 1.459993 |
| C21 | C24 | 1.468941 |
| C21 | H49 | 1.094123 |
| C21 | C23 | 1.518627 |
| C23 | C25 | 1.390748 |
| C23 | C27 | 1.387352 |
| C25 | C28 | 1.388721 |
| C25 | H50 | 1.082102 |
| C26 | H51 | 1.096366 |
| C26 | C31 | 1.531251 |
| C26 | C30 | 1.528847 |
| C27 | C29 | 1.388336 |
| C27 | H52 | 1.082659 |
| C28 | C32 | 1.389989 |
| C29 | C32 | 1.383153 |
| C29 | H53 | 1.082014 |
| C32 | H54 | 1.082592 |
| C33 | C35 | 1.386602 |
| C33 | C34 | 1.389185 |
| C34 | C36 | 1.386732 |
| C34 | H55 | 1.083220 |
| C35 | H56 | 1.083000 |
| C35 | C37 | 1.388860 |
| C36 | C38 | 1.388957 |
| C36 | H57 | 1.082335 |
| C37 | C38 | 1.387242 |
| C37 | H58 | 1.081441 |
| C38 | H59 | 1.082056 |
Solvation input
| CPCM Dielectric | -0.04006952Eh |
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 | -2033.58843409 | Eh |
| Nuclear Repulsion | 4431.85674794 | Eh |
| Electronic Energy | -6465.44518203 | Eh |
| One Electron Energy | -11609.83957452 | Eh |
| Two Electron Energy | 5144.39439249 | Eh |
| Potential Energy | -4059.33042777 | Eh |
| Kinetic Energy | 2025.74199368 | Eh |
| Virial Ratio | 2.00387337 | |
| Dispersion correction | -0.035134122 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -58.33269 | 58.52432 | 0.19163 |
| y | 1.17882 | -1.41200 | -0.23318 |
| z | -16.55342 | 14.44891 | -2.10451 |
| μ [Debye] | 5.40398 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58843409 | Eh |
| Final Single Point Energy | -2033.62356821 | |
| CPCM Dielectric | -0.04006952 | Eh |
| Nuclear Repulsion | 4431.85674794 | Eh |
| Dispersion correction | -0.035134122 | Eh |
Report data
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