GENERAL INFO
| Title: | Chlorantraniliprole_CONF37_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348149 |
| 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 | 1.855955 |
| Cl2 | C19 | 1.727001 |
| Cl3 | C24 | 1.712140 |
| O4 | C15 | 1.209356 |
| O5 | C21 | 1.219580 |
| N6 | C15 | 1.363312 |
| N6 | H29 | 1.012908 |
| N6 | C11 | 1.404525 |
| N7 | C22 | 1.414067 |
| N7 | N8 | 1.328322 |
| N7 | C14 | 1.354449 |
| N8 | C23 | 1.309793 |
| N9 | C28 | 1.443978 |
| N9 | H36 | 1.004498 |
| N9 | C21 | 1.346794 |
| N10 | C26 | 1.322111 |
| N10 | C22 | 1.312062 |
| C11 | C12 | 1.398426 |
| C11 | C13 | 1.401444 |
| C12 | C16 | 1.390811 |
| C12 | C18 | 1.497474 |
| C13 | C17 | 1.388575 |
| C13 | C21 | 1.497529 |
| C14 | C15 | 1.479822 |
| C14 | C20 | 1.373856 |
| C16 | H30 | 1.082158 |
| C16 | C19 | 1.381568 |
| C17 | H31 | 1.081803 |
| C17 | C19 | 1.382144 |
| C18 | H32 | 1.089482 |
| C18 | H34 | 1.089112 |
| C18 | H33 | 1.089358 |
| C20 | C23 | 1.403078 |
| C20 | H35 | 1.076560 |
| C22 | C24 | 1.390366 |
| C24 | C25 | 1.384294 |
| C25 | C27 | 1.383533 |
| C25 | H37 | 1.081177 |
| C26 | C27 | 1.385631 |
| C26 | H38 | 1.083011 |
| C27 | H39 | 1.080858 |
| C28 | H42 | 1.087179 |
| C28 | H41 | 1.091300 |
| C28 | H40 | 1.088133 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.30072845 | Eh |
| Nuclear Repulsion | 3350.21322201 | Eh |
| Electronic Energy | -7963.51395046 | Eh |
| One Electron Energy | -13044.52457464 | Eh |
| Two Electron Energy | 5081.01062417 | Eh |
| Potential Energy | -9217.16381978 | Eh |
| Kinetic Energy | 4603.86309133 | Eh |
| Virial Ratio | 2.00204994 | |
| Dispersion correction | -0.023099291 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 61.50223 | -59.98916 | 1.51307 |
| y | 20.12020 | -18.89278 | 1.22742 |
| z | -0.30522 | 0.37774 | 0.07253 |
| μ [Debye] | 4.95566 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.30072845 | Eh |
| Final Single Point Energy | -4613.32382774 | |
| Nuclear Repulsion | 3350.21322201 | Eh |
| Dispersion correction | -0.023099291 | Eh |
Report data
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