GENERAL INFO
| Title: | Chlorantraniliprole_CONF30_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348153 |
| 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 | 1.854891 |
| Cl2 | C19 | 1.726772 |
| Cl3 | C24 | 1.713595 |
| O4 | C15 | 1.213045 |
| O5 | C21 | 1.214201 |
| N6 | C11 | 1.416708 |
| N6 | C15 | 1.349600 |
| N6 | H29 | 1.017153 |
| N7 | C14 | 1.368585 |
| N7 | N8 | 1.333097 |
| N7 | C22 | 1.412466 |
| N8 | C23 | 1.307017 |
| N9 | C21 | 1.346675 |
| N9 | H36 | 1.007070 |
| N9 | C28 | 1.441564 |
| N10 | C26 | 1.322632 |
| N10 | C22 | 1.317991 |
| C11 | C12 | 1.394774 |
| C11 | C13 | 1.389220 |
| C12 | C18 | 1.497595 |
| C12 | C16 | 1.388557 |
| C13 | C17 | 1.386593 |
| C13 | C21 | 1.503897 |
| C14 | C15 | 1.489910 |
| C14 | C20 | 1.370089 |
| C16 | C19 | 1.385959 |
| C16 | H30 | 1.081944 |
| C17 | H31 | 1.081372 |
| C17 | C19 | 1.382878 |
| C18 | H34 | 1.089873 |
| C18 | H33 | 1.088480 |
| C18 | H32 | 1.090728 |
| C20 | H35 | 1.075897 |
| C20 | C23 | 1.402826 |
| C22 | C24 | 1.391925 |
| C24 | C25 | 1.386289 |
| C25 | C27 | 1.380838 |
| C25 | H37 | 1.081118 |
| C26 | C27 | 1.383738 |
| C26 | H38 | 1.081466 |
| C27 | H39 | 1.079951 |
| C28 | H40 | 1.087105 |
| C28 | H42 | 1.087995 |
| C28 | H41 | 1.091814 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.29545421 | Eh |
| Nuclear Repulsion | 3482.48427968 | Eh |
| Electronic Energy | -8095.77973388 | Eh |
| One Electron Energy | -13308.17517249 | Eh |
| Two Electron Energy | 5212.39543860 | Eh |
| Potential Energy | -9217.17386034 | Eh |
| Kinetic Energy | 4603.87840613 | Eh |
| Virial Ratio | 2.00204546 | |
| Dispersion correction | -0.029374730 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.99036 | -58.72913 | 0.26123 |
| y | 14.38740 | -13.67787 | 0.70953 |
| z | 17.31832 | -16.80718 | 0.51114 |
| μ [Debye] | 2.31979 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.29545421 | Eh |
| Final Single Point Energy | -4613.32482894 | |
| Nuclear Repulsion | 3482.48427968 | Eh |
| Dispersion correction | -0.029374730 | Eh |
Report data
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