GENERAL INFO
| Title: | Cyantraniliprole_CONF48_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348060 |
| 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 | 1.856443 |
| Cl2 | C24 | 1.717901 |
| O3 | C16 | 1.218348 |
| O4 | C20 | 1.226276 |
| N5 | C16 | 1.350162 |
| N5 | H30 | 1.011502 |
| N5 | C11 | 1.401863 |
| N6 | N7 | 1.328994 |
| N6 | C14 | 1.355935 |
| N6 | C22 | 1.418792 |
| N7 | C23 | 1.312477 |
| N8 | C20 | 1.334713 |
| N8 | H37 | 1.007607 |
| N8 | C29 | 1.444242 |
| N9 | C27 | 1.326319 |
| N9 | C22 | 1.313838 |
| N10 | C26 | 1.153808 |
| C11 | C12 | 1.402515 |
| C11 | C13 | 1.400471 |
| C12 | C15 | 1.384764 |
| C12 | C19 | 1.498086 |
| C13 | C20 | 1.498781 |
| C13 | C17 | 1.386899 |
| C14 | C16 | 1.476927 |
| C14 | C21 | 1.373281 |
| C15 | H31 | 1.082275 |
| C15 | C18 | 1.390928 |
| C17 | H32 | 1.081639 |
| C17 | C18 | 1.389048 |
| C18 | C26 | 1.424387 |
| C19 | H33 | 1.087761 |
| C19 | H34 | 1.092415 |
| C19 | H35 | 1.091037 |
| C21 | C23 | 1.400127 |
| C21 | H36 | 1.078172 |
| C22 | C24 | 1.388751 |
| C24 | C25 | 1.384234 |
| C25 | H38 | 1.081304 |
| C25 | C28 | 1.383452 |
| C27 | H39 | 1.081895 |
| C27 | C28 | 1.385418 |
| C28 | H40 | 1.080491 |
| C29 | H42 | 1.092163 |
| C29 | H41 | 1.088944 |
| C29 | H43 | 1.086161 |
Solvation input
| CPCM Dielectric | -0.07024485Eh |
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 | -4245.96414845 | Eh |
| Nuclear Repulsion | 3376.99670459 | Eh |
| Electronic Energy | -7622.96085303 | Eh |
| One Electron Energy | -12587.09188451 | Eh |
| Two Electron Energy | 4964.13103148 | Eh |
| Potential Energy | -8482.66470802 | Eh |
| Kinetic Energy | 4236.70055957 | Eh |
| Virial Ratio | 2.00218651 | |
| Dispersion correction | -0.026747881 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -50.85221 | 50.74158 | -0.11063 |
| y | -47.45579 | 47.01841 | -0.43738 |
| z | -19.80557 | 19.81637 | 0.01080 |
| μ [Debye] | 1.14707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.96414845 | Eh |
| Final Single Point Energy | -4245.99089633 | |
| CPCM Dielectric | -0.07024485 | Eh |
| Nuclear Repulsion | 3376.99670459 | Eh |
| Dispersion correction | -0.026747881 | Eh |
Report data
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