GENERAL INFO
| Title: | Cyantraniliprole_CONF81_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348048 |
| 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 | 1.856471 |
| Cl2 | C24 | 1.717012 |
| O3 | C16 | 1.218921 |
| O4 | C20 | 1.227293 |
| N5 | C11 | 1.402467 |
| N5 | H30 | 1.011754 |
| N5 | C16 | 1.347988 |
| N6 | C22 | 1.419325 |
| N6 | N7 | 1.327717 |
| N6 | C14 | 1.354243 |
| N7 | C23 | 1.313120 |
| N8 | C20 | 1.334905 |
| N8 | H37 | 1.008719 |
| N8 | C29 | 1.444232 |
| N9 | C22 | 1.314007 |
| N9 | C27 | 1.326888 |
| N10 | C26 | 1.153679 |
| C11 | C12 | 1.400494 |
| C11 | C13 | 1.400748 |
| C12 | C19 | 1.497380 |
| C12 | C15 | 1.385457 |
| C13 | C20 | 1.501248 |
| C13 | C17 | 1.386615 |
| C14 | C21 | 1.374290 |
| C14 | C16 | 1.475132 |
| C15 | H31 | 1.082079 |
| C15 | C18 | 1.390836 |
| C17 | H32 | 1.081909 |
| C17 | C18 | 1.390067 |
| C18 | C26 | 1.424969 |
| C19 | H34 | 1.090811 |
| C19 | H33 | 1.087841 |
| C19 | H35 | 1.092252 |
| C21 | C23 | 1.399139 |
| C21 | H36 | 1.077939 |
| C22 | C24 | 1.387089 |
| C24 | C25 | 1.383916 |
| C25 | C28 | 1.384237 |
| C25 | H38 | 1.081283 |
| C27 | C28 | 1.385013 |
| C27 | H39 | 1.082044 |
| C28 | H40 | 1.080531 |
| C29 | H43 | 1.091458 |
| C29 | H42 | 1.088505 |
| C29 | H41 | 1.086583 |
Solvation input
| CPCM Dielectric | -0.07188044Eh |
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 | -4245.96460183 | Eh |
| Nuclear Repulsion | 3351.95305048 | Eh |
| Electronic Energy | -7597.91765231 | Eh |
| One Electron Energy | -12537.22007459 | Eh |
| Two Electron Energy | 4939.30242228 | Eh |
| Potential Energy | -8482.66357853 | Eh |
| Kinetic Energy | 4236.69897670 | Eh |
| Virial Ratio | 2.00218699 | |
| Dispersion correction | -0.026214940 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.65170 | 46.83434 | -0.81736 |
| y | -46.91389 | 46.56871 | -0.34518 |
| z | -31.02170 | 31.94201 | 0.92031 |
| μ [Debye] | 3.24933 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.96460183 | Eh |
| Final Single Point Energy | -4245.99081677 | |
| CPCM Dielectric | -0.07188044 | Eh |
| Nuclear Repulsion | 3351.95305048 | Eh |
| Dispersion correction | -0.026214940 | Eh |
Report data
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