GENERAL INFO
| Title: | Cyantraniliprole_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348077 |
| 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 | 1.857756 |
| Cl2 | C24 | 1.721738 |
| O3 | C16 | 1.216340 |
| O4 | C20 | 1.226156 |
| N5 | C16 | 1.350967 |
| N5 | H30 | 1.011945 |
| N5 | C11 | 1.407536 |
| N6 | N7 | 1.328997 |
| N6 | C22 | 1.416151 |
| N6 | C14 | 1.356408 |
| N7 | C23 | 1.309963 |
| N8 | H37 | 1.007653 |
| N8 | C29 | 1.443822 |
| N8 | C20 | 1.333543 |
| N9 | C22 | 1.313211 |
| N9 | C27 | 1.324527 |
| N10 | C26 | 1.151438 |
| C11 | C13 | 1.399786 |
| C11 | C12 | 1.398055 |
| C12 | C19 | 1.496288 |
| C12 | C15 | 1.389613 |
| C13 | C17 | 1.383292 |
| C13 | C20 | 1.499045 |
| C14 | C16 | 1.478184 |
| C14 | C21 | 1.372733 |
| C15 | H31 | 1.082465 |
| C15 | C18 | 1.389222 |
| C17 | H32 | 1.082314 |
| C17 | C18 | 1.391239 |
| C18 | C26 | 1.426294 |
| C19 | H33 | 1.089533 |
| C19 | H34 | 1.090727 |
| C19 | H35 | 1.089079 |
| C21 | C23 | 1.402190 |
| C21 | H36 | 1.077640 |
| C22 | C24 | 1.390886 |
| C24 | C25 | 1.384087 |
| C25 | C28 | 1.383974 |
| C25 | H38 | 1.081651 |
| C27 | H39 | 1.082760 |
| C27 | C28 | 1.385028 |
| C28 | H40 | 1.080827 |
| C29 | H43 | 1.085944 |
| C29 | H41 | 1.090951 |
| C29 | H42 | 1.088058 |
Solvation input
| CPCM Dielectric | -0.05108533Eh |
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 | -4245.96880111 | Eh |
| Nuclear Repulsion | 3355.34555701 | Eh |
| Electronic Energy | -7601.31435812 | Eh |
| One Electron Energy | -12542.69914396 | Eh |
| Two Electron Energy | 4941.38478583 | Eh |
| Potential Energy | -8482.68670583 | Eh |
| Kinetic Energy | 4236.71790472 | Eh |
| Virial Ratio | 2.00218351 | |
| Dispersion correction | -0.025530889 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.76220 | 60.87545 | -0.88674 |
| y | 11.32051 | -9.41836 | 1.90214 |
| z | -28.75554 | 28.48734 | -0.26820 |
| μ [Debye] | 5.37781 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.96880111 | Eh |
| Final Single Point Energy | -4245.994332 | |
| CPCM Dielectric | -0.05108533 | Eh |
| Nuclear Repulsion | 3355.34555701 | Eh |
| Dispersion correction | -0.025530889 | Eh |
Report data
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