GENERAL INFO
| Title: | Chlorantraniliprole_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348164 |
| 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 | 1.855587 |
| Cl2 | C19 | 1.726889 |
| Cl3 | C24 | 1.710477 |
| O4 | C15 | 1.211083 |
| O5 | C21 | 1.214976 |
| N6 | C11 | 1.408906 |
| N6 | H29 | 1.014286 |
| N6 | C15 | 1.356227 |
| N7 | C14 | 1.362693 |
| N7 | N8 | 1.331749 |
| N7 | C22 | 1.414143 |
| N8 | C23 | 1.308755 |
| N9 | H36 | 1.006372 |
| N9 | C28 | 1.444073 |
| N9 | C21 | 1.347691 |
| N10 | C22 | 1.315519 |
| N10 | C26 | 1.323407 |
| C11 | C12 | 1.393931 |
| C11 | C13 | 1.393206 |
| C12 | C16 | 1.390334 |
| C12 | C18 | 1.498829 |
| C13 | C17 | 1.386463 |
| C13 | C21 | 1.500636 |
| C14 | C15 | 1.485278 |
| C14 | C20 | 1.370349 |
| C16 | C19 | 1.383009 |
| C16 | H30 | 1.081985 |
| C17 | H31 | 1.081687 |
| C17 | C19 | 1.384451 |
| C18 | H32 | 1.088415 |
| C18 | H34 | 1.091698 |
| C18 | H33 | 1.089933 |
| C20 | H35 | 1.075819 |
| C20 | C23 | 1.402457 |
| C22 | C24 | 1.389726 |
| C24 | C25 | 1.383483 |
| C25 | H37 | 1.080853 |
| C25 | C27 | 1.381835 |
| C26 | H38 | 1.082565 |
| C26 | C27 | 1.383958 |
| C27 | H39 | 1.080572 |
| C28 | H41 | 1.087149 |
| C28 | H40 | 1.087516 |
| C28 | H42 | 1.091793 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.29554834 | Eh |
| Nuclear Repulsion | 3493.49690775 | Eh |
| Electronic Energy | -8106.79245609 | Eh |
| One Electron Energy | -13331.18719666 | Eh |
| Two Electron Energy | 5224.39474057 | Eh |
| Potential Energy | -9217.18577482 | Eh |
| Kinetic Energy | 4603.89022648 | Eh |
| Virial Ratio | 2.00204291 | |
| Dispersion correction | -0.028183775 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 63.01905 | -61.76762 | 1.25142 |
| y | 15.61185 | -14.85911 | 0.75273 |
| z | 1.24765 | -1.45957 | -0.21193 |
| μ [Debye] | 3.75084 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.29554834 | Eh |
| Final Single Point Energy | -4613.32373212 | |
| Nuclear Repulsion | 3493.49690775 | Eh |
| Dispersion correction | -0.028183775 | Eh |
Report data
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