GENERAL INFO
| Title: | Chlorantraniliprole_CONF11_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348163 |
| 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 | 1.856551 |
| Cl2 | C19 | 1.726758 |
| Cl3 | C24 | 1.718163 |
| O4 | C15 | 1.210725 |
| O5 | C21 | 1.220010 |
| N6 | C11 | 1.406353 |
| N6 | C15 | 1.360082 |
| N6 | H29 | 1.009822 |
| N7 | C14 | 1.355894 |
| N7 | C22 | 1.415862 |
| N7 | N8 | 1.327290 |
| N8 | C23 | 1.310094 |
| N9 | C21 | 1.347251 |
| N9 | H36 | 1.005038 |
| N9 | C28 | 1.443422 |
| N10 | C26 | 1.322583 |
| N10 | C22 | 1.310523 |
| C11 | C12 | 1.397301 |
| C11 | C13 | 1.400577 |
| C12 | C16 | 1.391327 |
| C12 | C18 | 1.497418 |
| C13 | C21 | 1.498122 |
| C13 | C17 | 1.388464 |
| C14 | C20 | 1.374624 |
| C14 | C15 | 1.479346 |
| C16 | C19 | 1.381630 |
| C16 | H30 | 1.082158 |
| C17 | H31 | 1.081834 |
| C17 | C19 | 1.382319 |
| C18 | H32 | 1.088737 |
| C18 | H33 | 1.089224 |
| C18 | H34 | 1.089247 |
| C20 | H35 | 1.077696 |
| C20 | C23 | 1.402100 |
| C22 | C24 | 1.391247 |
| C24 | C25 | 1.382606 |
| C25 | H37 | 1.081124 |
| C25 | C27 | 1.384245 |
| C26 | C27 | 1.385297 |
| C26 | H38 | 1.082999 |
| C27 | H39 | 1.080864 |
| C28 | H40 | 1.087845 |
| C28 | H42 | 1.087298 |
| C28 | H41 | 1.092024 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.29960133 | Eh |
| Nuclear Repulsion | 3384.32796807 | Eh |
| Electronic Energy | -7997.62756940 | Eh |
| One Electron Energy | -13112.53074008 | Eh |
| Two Electron Energy | 5114.90317068 | Eh |
| Potential Energy | -9217.16088546 | Eh |
| Kinetic Energy | 4603.86128414 | Eh |
| Virial Ratio | 2.00205009 | |
| Dispersion correction | -0.024633667 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.45309 | -50.98651 | 1.46658 |
| y | -7.29417 | 6.91439 | -0.37978 |
| z | -20.61442 | 19.93450 | -0.67992 |
| μ [Debye] | 4.22074 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.29960133 | Eh |
| Final Single Point Energy | -4613.324235 | |
| Nuclear Repulsion | 3384.32796807 | Eh |
| Dispersion correction | -0.024633667 | Eh |
Report data
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