GENERAL INFO
| Title: | Cyantraniliprole_CONF44_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348062 |
| 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 | 1.856469 |
| Cl2 | C24 | 1.717577 |
| O3 | C16 | 1.219042 |
| O4 | C20 | 1.225745 |
| N5 | C16 | 1.350406 |
| N5 | H30 | 1.011096 |
| N5 | C11 | 1.402683 |
| N6 | C22 | 1.420532 |
| N6 | N7 | 1.327210 |
| N6 | C14 | 1.356951 |
| N7 | C23 | 1.312900 |
| N8 | C29 | 1.444065 |
| N8 | H37 | 1.008756 |
| N8 | C20 | 1.335811 |
| N9 | C27 | 1.327023 |
| N9 | C22 | 1.313289 |
| N10 | C26 | 1.153725 |
| C11 | C12 | 1.401359 |
| C11 | C13 | 1.399573 |
| C12 | C15 | 1.385537 |
| C12 | C19 | 1.497550 |
| C13 | C17 | 1.385540 |
| C13 | C20 | 1.499970 |
| C14 | C21 | 1.375314 |
| C14 | C16 | 1.475454 |
| C15 | C18 | 1.390785 |
| C15 | H31 | 1.082221 |
| C17 | H32 | 1.081752 |
| C17 | C18 | 1.389978 |
| C18 | C26 | 1.424372 |
| C19 | H34 | 1.090910 |
| C19 | H35 | 1.087736 |
| C19 | H33 | 1.092391 |
| C21 | C23 | 1.398289 |
| C21 | H36 | 1.077867 |
| C22 | C24 | 1.388153 |
| C24 | C25 | 1.383723 |
| C25 | C28 | 1.384292 |
| C25 | H38 | 1.081264 |
| C27 | C28 | 1.384836 |
| C27 | H39 | 1.082021 |
| C28 | H40 | 1.080512 |
| C29 | H41 | 1.088702 |
| C29 | H43 | 1.091016 |
| C29 | H42 | 1.085482 |
Solvation input
| CPCM Dielectric | -0.06878791Eh |
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 | -4245.96366099 | Eh |
| Nuclear Repulsion | 3375.25810196 | Eh |
| Electronic Energy | -7621.22176295 | Eh |
| One Electron Energy | -12583.37748385 | Eh |
| Two Electron Energy | 4962.15572090 | Eh |
| Potential Energy | -8482.66533186 | Eh |
| Kinetic Energy | 4236.70167087 | Eh |
| Virial Ratio | 2.00218613 | |
| Dispersion correction | -0.026787014 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -70.72296 | 70.38911 | -0.33385 |
| y | -5.35531 | 4.81259 | -0.54272 |
| z | -6.86201 | 7.66007 | 0.79806 |
| μ [Debye] | 2.59575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.96366099 | Eh |
| Final Single Point Energy | -4245.99044801 | |
| CPCM Dielectric | -0.06878791 | Eh |
| Nuclear Repulsion | 3375.25810196 | Eh |
| Dispersion correction | -0.026787014 | Eh |
Report data
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