GENERAL INFO
| Title: | Cyantraniliprole_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348074 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H14BrClN6O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C23 | 1.857118 |
| Cl2 | C24 | 1.718452 |
| O3 | C16 | 1.215650 |
| O4 | C20 | 1.222830 |
| N5 | H30 | 1.011261 |
| N5 | C11 | 1.400703 |
| N5 | C16 | 1.351076 |
| N6 | C22 | 1.420193 |
| N6 | N7 | 1.328983 |
| N6 | C14 | 1.354861 |
| N7 | C23 | 1.311912 |
| N8 | C29 | 1.443140 |
| N8 | C20 | 1.337655 |
| N8 | H37 | 1.007897 |
| N9 | C22 | 1.313100 |
| N9 | C27 | 1.325519 |
| N10 | C26 | 1.151885 |
| C11 | C12 | 1.402533 |
| C11 | C13 | 1.400033 |
| C12 | C19 | 1.498286 |
| C12 | C15 | 1.385368 |
| C13 | C20 | 1.502036 |
| C13 | C17 | 1.386230 |
| C14 | C21 | 1.372866 |
| C14 | C16 | 1.478908 |
| C15 | C18 | 1.391131 |
| C15 | H31 | 1.082560 |
| C17 | C18 | 1.390163 |
| C17 | H32 | 1.082027 |
| C18 | C26 | 1.425696 |
| C19 | H34 | 1.093103 |
| C19 | H33 | 1.088449 |
| C19 | H35 | 1.091403 |
| C21 | H36 | 1.077994 |
| C21 | C23 | 1.401888 |
| C22 | C24 | 1.389235 |
| C24 | C25 | 1.384884 |
| C25 | C28 | 1.383509 |
| C25 | H38 | 1.081687 |
| C27 | C28 | 1.387315 |
| C27 | H39 | 1.083034 |
| C28 | H40 | 1.081260 |
| C29 | H41 | 1.091984 |
| C29 | H42 | 1.087004 |
| C29 | H43 | 1.089075 |
Solvation input
| CPCM Dielectric | -0.05646412Eh |
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 | -4245.96571983 | Eh |
| Nuclear Repulsion | 3392.04785170 | Eh |
| Electronic Energy | -7638.01357153 | Eh |
| One Electron Energy | -12616.95727914 | Eh |
| Two Electron Energy | 4978.94370761 | Eh |
| Potential Energy | -8482.66424420 | Eh |
| Kinetic Energy | 4236.69852437 | Eh |
| Virial Ratio | 2.00218736 | |
| Dispersion correction | -0.027627613 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.61120 | 39.49077 | -0.12043 |
| y | -50.57747 | 50.23705 | -0.34042 |
| z | -34.46333 | 34.36033 | -0.10300 |
| μ [Debye] | 0.95444 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.96571983 | Eh |
| Final Single Point Energy | -4245.99334744 | |
| CPCM Dielectric | -0.05646412 | Eh |
| Nuclear Repulsion | 3392.0478517 | Eh |
| Dispersion correction | -0.027627613 | Eh |
Report data
This HTML file
