GENERAL INFO
| Title: | Chlorantraniliprole_CONF78_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348100 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H14BrCl2N5O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C23 | 1.856668 |
| Cl2 | C19 | 1.730185 |
| Cl3 | C24 | 1.717382 |
| O4 | C15 | 1.220801 |
| O5 | C21 | 1.227759 |
| N6 | H29 | 1.010678 |
| N6 | C15 | 1.345416 |
| N6 | C11 | 1.407068 |
| N7 | C14 | 1.356111 |
| N7 | N8 | 1.326663 |
| N7 | C22 | 1.420777 |
| N8 | C23 | 1.313487 |
| N9 | C28 | 1.444314 |
| N9 | H36 | 1.007672 |
| N9 | C21 | 1.334936 |
| N10 | C26 | 1.327978 |
| N10 | C22 | 1.312745 |
| C11 | C12 | 1.398737 |
| C11 | C13 | 1.397877 |
| C12 | C16 | 1.389259 |
| C12 | C18 | 1.497834 |
| C13 | C17 | 1.390220 |
| C13 | C21 | 1.499600 |
| C14 | C15 | 1.476005 |
| C14 | C20 | 1.376246 |
| C16 | C19 | 1.382554 |
| C16 | H30 | 1.082215 |
| C17 | H31 | 1.081596 |
| C17 | C19 | 1.382082 |
| C18 | H33 | 1.087905 |
| C18 | H32 | 1.090879 |
| C18 | H34 | 1.092080 |
| C20 | C23 | 1.397201 |
| C20 | H35 | 1.077812 |
| C22 | C24 | 1.387471 |
| C24 | C25 | 1.382909 |
| C25 | C27 | 1.384936 |
| C25 | H37 | 1.081294 |
| C26 | C27 | 1.384473 |
| C26 | H38 | 1.081958 |
| C27 | H39 | 1.080613 |
| C28 | H42 | 1.091202 |
| C28 | H40 | 1.085076 |
| C28 | H41 | 1.087411 |
Solvation input
| CPCM Dielectric | -0.06299869Eh |
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 | -4613.32861567 | Eh |
| Nuclear Repulsion | 3411.36802827 | Eh |
| Electronic Energy | -8024.69664394 | Eh |
| One Electron Energy | -13168.76786869 | Eh |
| Two Electron Energy | 5144.07122474 | Eh |
| Potential Energy | -9217.12618067 | Eh |
| Kinetic Energy | 4603.79756499 | Eh |
| Virial Ratio | 2.00207026 | |
| Dispersion correction | -0.025023487 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.56317 | -54.34004 | 2.22314 |
| y | 27.97710 | -27.11397 | 0.86313 |
| z | 13.53560 | -14.86078 | -1.32519 |
| μ [Debye] | 6.93471 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.32861567 | Eh |
| Final Single Point Energy | -4613.35363916 | |
| CPCM Dielectric | -0.06299869 | Eh |
| Nuclear Repulsion | 3411.36802827 | Eh |
| Dispersion correction | -0.025023487 | Eh |
Report data
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