GENERAL INFO
| Title: | Chlorantraniliprole_CONF29_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348154 |
| 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 | 1.855798 |
| Cl2 | C19 | 1.726836 |
| Cl3 | C24 | 1.712971 |
| O4 | C15 | 1.211190 |
| O5 | C21 | 1.219156 |
| N6 | C15 | 1.360314 |
| N6 | H29 | 1.009676 |
| N6 | C11 | 1.406685 |
| N7 | C14 | 1.354519 |
| N7 | N8 | 1.325089 |
| N7 | C22 | 1.418652 |
| N8 | C23 | 1.311418 |
| N9 | C28 | 1.442686 |
| N9 | H36 | 1.005259 |
| N9 | C21 | 1.347994 |
| N10 | C26 | 1.323717 |
| N10 | C22 | 1.309918 |
| C11 | C12 | 1.397343 |
| C11 | C13 | 1.399730 |
| C12 | C16 | 1.391037 |
| C12 | C18 | 1.497341 |
| C13 | C17 | 1.388255 |
| C13 | C21 | 1.498563 |
| C14 | C15 | 1.477721 |
| C14 | C20 | 1.376231 |
| C16 | H30 | 1.082117 |
| C16 | C19 | 1.381777 |
| C17 | H31 | 1.081882 |
| C17 | C19 | 1.382716 |
| C18 | H34 | 1.089457 |
| C18 | H33 | 1.089408 |
| C18 | H32 | 1.089057 |
| C20 | C23 | 1.400776 |
| C20 | H35 | 1.077446 |
| C22 | C24 | 1.389653 |
| C24 | C25 | 1.382687 |
| C25 | H37 | 1.081104 |
| C25 | C27 | 1.384545 |
| C26 | H38 | 1.083015 |
| C26 | C27 | 1.385367 |
| C27 | H39 | 1.080952 |
| C28 | H40 | 1.091876 |
| C28 | H41 | 1.088767 |
| C28 | H42 | 1.086315 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.29994691 | Eh |
| Nuclear Repulsion | 3366.79379706 | Eh |
| Electronic Energy | -7980.09374396 | Eh |
| One Electron Energy | -13077.60639139 | Eh |
| Two Electron Energy | 5097.51264743 | Eh |
| Potential Energy | -9217.16236751 | Eh |
| Kinetic Energy | 4603.86242061 | Eh |
| Virial Ratio | 2.00204991 | |
| Dispersion correction | -0.023656041 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.87048 | -55.39930 | 1.47118 |
| y | 11.52150 | -10.48064 | 1.04086 |
| z | -9.18792 | 9.44285 | 0.25493 |
| μ [Debye] | 4.62633 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.29994691 | Eh |
| Final Single Point Energy | -4613.32360295 | |
| Nuclear Repulsion | 3366.79379706 | Eh |
| Dispersion correction | -0.023656041 | Eh |
Report data
This HTML file
