GENERAL INFO
| Title: | Cyclaniliprole_CONF135_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348023 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H17Br2Cl2N5O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C21 | 1.883297 |
| Br2 | C28 | 1.856777 |
| Cl3 | C22 | 1.726276 |
| Cl4 | C29 | 1.717104 |
| O5 | C17 | 1.222461 |
| O6 | C24 | 1.216286 |
| N7 | H42 | 1.010067 |
| N7 | C15 | 1.456058 |
| N7 | C17 | 1.336476 |
| N8 | C19 | 1.400574 |
| N8 | C24 | 1.349155 |
| N8 | H44 | 1.022259 |
| N9 | N10 | 1.332839 |
| N9 | C27 | 1.412088 |
| N9 | C25 | 1.370564 |
| N10 | C28 | 1.306745 |
| N11 | C27 | 1.317331 |
| N11 | C31 | 1.324853 |
| C12 | C13 | 1.495889 |
| C12 | C14 | 1.495874 |
| C12 | H33 | 1.086739 |
| C12 | C15 | 1.507719 |
| C13 | H34 | 1.082219 |
| C13 | H35 | 1.083589 |
| C13 | C14 | 1.498710 |
| C14 | H37 | 1.082709 |
| C14 | H36 | 1.083784 |
| C15 | C16 | 1.522163 |
| C15 | H38 | 1.090987 |
| C16 | H39 | 1.090519 |
| C16 | H40 | 1.092251 |
| C16 | H41 | 1.090563 |
| C17 | C18 | 1.505803 |
| C18 | C20 | 1.388408 |
| C18 | C19 | 1.398266 |
| C19 | C21 | 1.398017 |
| C20 | H43 | 1.081560 |
| C20 | C22 | 1.381671 |
| C21 | C23 | 1.384275 |
| C22 | C23 | 1.383588 |
| C23 | H45 | 1.081647 |
| C24 | C25 | 1.488605 |
| C25 | C26 | 1.371966 |
| C26 | C28 | 1.399557 |
| C26 | H46 | 1.077006 |
| C27 | C29 | 1.394002 |
| C29 | C30 | 1.386280 |
| C30 | C32 | 1.383059 |
| C30 | H47 | 1.081671 |
| C31 | C32 | 1.383096 |
| C31 | H48 | 1.082198 |
| C32 | H49 | 1.080524 |
Solvation input
| CPCM Dielectric | -0.04672982Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -7303.65450142 | Eh |
| Nuclear Repulsion | 4930.31444923 | Eh |
| Electronic Energy | -12233.96895066 | Eh |
| One Electron Energy | -19937.59714445 | Eh |
| Two Electron Energy | 7703.62819379 | Eh |
| Potential Energy | -14593.56116892 | Eh |
| Kinetic Energy | 7289.90666750 | Eh |
| Virial Ratio | 2.00188587 | |
| Dispersion correction | -0.036585504 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.96487 | 6.95719 | 0.99231 |
| y | -50.05087 | 52.87398 | 2.82311 |
| z | -62.32223 | 58.24267 | -4.07957 |
| μ [Debye] | 12.85998 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65450142 | Eh |
| Final Single Point Energy | -7303.69108692 | |
| CPCM Dielectric | -0.04672982 | Eh |
| Nuclear Repulsion | 4930.31444923 | Eh |
| Dispersion correction | -0.036585504 | Eh |
Report data
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