GENERAL INFO
| Title: | Cyantraniliprole_CONF67_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348056 |
| 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 | 1.856120 |
| Cl2 | C24 | 1.719559 |
| O3 | C16 | 1.219253 |
| O4 | C20 | 1.227666 |
| N5 | C11 | 1.401003 |
| N5 | H30 | 1.011724 |
| N5 | C16 | 1.350231 |
| N6 | N7 | 1.327944 |
| N6 | C22 | 1.419213 |
| N6 | C14 | 1.357184 |
| N7 | C23 | 1.312423 |
| N8 | C20 | 1.333159 |
| N8 | H37 | 1.007781 |
| N8 | C29 | 1.444237 |
| N9 | C27 | 1.326902 |
| N9 | C22 | 1.313379 |
| N10 | C26 | 1.153780 |
| C11 | C12 | 1.400720 |
| C11 | C13 | 1.400648 |
| C12 | C19 | 1.497549 |
| C12 | C15 | 1.385880 |
| C13 | C20 | 1.498900 |
| C13 | C17 | 1.385621 |
| C14 | C16 | 1.473360 |
| C14 | C21 | 1.374539 |
| C15 | H31 | 1.082086 |
| C15 | C18 | 1.390809 |
| C17 | C18 | 1.389907 |
| C17 | H32 | 1.081673 |
| C18 | C26 | 1.424808 |
| C19 | H33 | 1.090825 |
| C19 | H34 | 1.092259 |
| C19 | H35 | 1.087958 |
| C21 | H36 | 1.077591 |
| C21 | C23 | 1.398662 |
| C22 | C24 | 1.388636 |
| C24 | C25 | 1.383525 |
| C25 | C28 | 1.384253 |
| C25 | H38 | 1.081143 |
| C27 | C28 | 1.384208 |
| C27 | H39 | 1.081896 |
| C28 | H40 | 1.080460 |
| C29 | H42 | 1.087560 |
| C29 | H43 | 1.084616 |
| C29 | H41 | 1.089393 |
Solvation input
| CPCM Dielectric | -0.06977085Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4245.96586623 | Eh |
| Nuclear Repulsion | 3342.78141202 | Eh |
| Electronic Energy | -7588.74727825 | Eh |
| One Electron Energy | -12518.70485383 | Eh |
| Two Electron Energy | 4929.95757558 | Eh |
| Potential Energy | -8482.67455759 | Eh |
| Kinetic Energy | 4236.70869136 | Eh |
| Virial Ratio | 2.00218499 | |
| Dispersion correction | -0.024471350 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -50.93083 | 49.30276 | -1.62808 |
| y | -43.30449 | 43.27477 | -0.02971 |
| z | -20.42379 | 22.09589 | 1.67209 |
| μ [Debye] | 5.93247 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.96586623 | Eh |
| Final Single Point Energy | -4245.99033758 | |
| CPCM Dielectric | -0.06977085 | Eh |
| Nuclear Repulsion | 3342.78141202 | Eh |
| Dispersion correction | -0.024471350 | Eh |
Report data
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