GENERAL INFO
| Title: | Acrinathrin_CONF280_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453163 |
| 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 | 1.335028 |
| F2 | C30 | 1.330731 |
| F3 | C30 | 1.331774 |
| F4 | C31 | 1.332342 |
| F5 | C31 | 1.332406 |
| F6 | C31 | 1.330633 |
| O7 | C19 | 1.347528 |
| O7 | C21 | 1.416937 |
| O8 | C19 | 1.202137 |
| O9 | C22 | 1.358936 |
| O9 | C26 | 1.403938 |
| O10 | C22 | 1.202325 |
| O11 | C28 | 1.361723 |
| O11 | C33 | 1.369908 |
| N12 | C24 | 1.148637 |
| C13 | C17 | 1.509359 |
| C13 | C15 | 1.505567 |
| C13 | C16 | 1.511731 |
| C13 | C14 | 1.498740 |
| C14 | C18 | 1.469131 |
| C14 | C15 | 1.538206 |
| C14 | H39 | 1.081886 |
| C15 | C19 | 1.472590 |
| C15 | H40 | 1.083640 |
| C16 | H43 | 1.091428 |
| C16 | H41 | 1.090907 |
| C16 | H42 | 1.091410 |
| C17 | H44 | 1.091398 |
| C17 | H46 | 1.091082 |
| C17 | H45 | 1.085479 |
| C18 | C20 | 1.339932 |
| C18 | H47 | 1.083723 |
| C20 | C22 | 1.461268 |
| C20 | H48 | 1.082081 |
| C21 | H49 | 1.093494 |
| C21 | C24 | 1.467740 |
| C21 | C23 | 1.517090 |
| C23 | C25 | 1.385868 |
| C23 | C27 | 1.391602 |
| C25 | C28 | 1.389651 |
| C25 | H50 | 1.083572 |
| C26 | C30 | 1.529299 |
| C26 | H51 | 1.096332 |
| C26 | C31 | 1.530745 |
| C27 | H52 | 1.082583 |
| C27 | C29 | 1.385633 |
| C28 | C32 | 1.387707 |
| C29 | H53 | 1.081185 |
| C29 | C32 | 1.386858 |
| C32 | H54 | 1.082227 |
| C33 | C35 | 1.387023 |
| C33 | C34 | 1.389778 |
| C34 | C36 | 1.387214 |
| C34 | H55 | 1.083094 |
| C35 | C37 | 1.387992 |
| C35 | H56 | 1.083045 |
| C36 | C38 | 1.388999 |
| C36 | H57 | 1.082582 |
| C37 | H58 | 1.082470 |
| C37 | C38 | 1.387877 |
| C38 | H59 | 1.082013 |
Solvation input
| CPCM Dielectric | -0.03974076Eh |
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 | -2033.58700518 | Eh |
| Nuclear Repulsion | 4352.27485576 | Eh |
| Electronic Energy | -6385.86186094 | Eh |
| One Electron Energy | -11451.16054574 | Eh |
| Two Electron Energy | 5065.29868480 | Eh |
| Potential Energy | -4059.32876145 | Eh |
| Kinetic Energy | 2025.74175626 | Eh |
| Virial Ratio | 2.00387278 | |
| Dispersion correction | -0.033596034 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -52.06543 | 53.48451 | 1.41907 |
| y | -6.61549 | 7.85907 | 1.24358 |
| z | 17.15734 | -17.52021 | -0.36286 |
| μ [Debye] | 4.88391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58700518 | Eh |
| Final Single Point Energy | -2033.62060122 | |
| CPCM Dielectric | -0.03974076 | Eh |
| Nuclear Repulsion | 4352.27485576 | Eh |
| Dispersion correction | -0.033596034 | Eh |
Report data
This HTML file
