GENERAL INFO
| Title: | Chlorantraniliprole_CONF67_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348104 |
| 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 | 1.856782 |
| Cl2 | C19 | 1.730167 |
| Cl3 | C24 | 1.720953 |
| O4 | C15 | 1.221164 |
| O5 | C21 | 1.227901 |
| N6 | C11 | 1.406262 |
| N6 | C15 | 1.344563 |
| N6 | H29 | 1.011514 |
| N7 | C14 | 1.356159 |
| N7 | N8 | 1.329074 |
| N7 | C22 | 1.416881 |
| N8 | C23 | 1.312043 |
| N9 | H36 | 1.007783 |
| N9 | C28 | 1.444787 |
| N9 | C21 | 1.334262 |
| N10 | C22 | 1.313828 |
| N10 | C26 | 1.326619 |
| C11 | C12 | 1.397877 |
| C11 | C13 | 1.397303 |
| C12 | C16 | 1.389315 |
| C12 | C18 | 1.497719 |
| C13 | C17 | 1.389960 |
| C13 | C21 | 1.499551 |
| C14 | C15 | 1.475820 |
| C14 | C20 | 1.373261 |
| C16 | C19 | 1.382624 |
| C16 | H30 | 1.082127 |
| C17 | H31 | 1.081660 |
| C17 | C19 | 1.382445 |
| C18 | H32 | 1.087926 |
| C18 | H34 | 1.091079 |
| C18 | H33 | 1.092257 |
| C20 | H35 | 1.077638 |
| C20 | C23 | 1.400232 |
| C22 | C24 | 1.389509 |
| C24 | C25 | 1.383798 |
| C25 | H37 | 1.081380 |
| C25 | C27 | 1.384005 |
| C26 | H38 | 1.081987 |
| C26 | C27 | 1.384402 |
| C27 | H39 | 1.080565 |
| C28 | H41 | 1.086415 |
| C28 | H42 | 1.089052 |
| C28 | H40 | 1.091544 |
Solvation input
| CPCM Dielectric | -0.06133811Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.32929692 | Eh |
| Nuclear Repulsion | 3412.65798699 | Eh |
| Electronic Energy | -8025.98728392 | Eh |
| One Electron Energy | -13171.12516566 | Eh |
| Two Electron Energy | 5145.13788174 | Eh |
| Potential Energy | -9217.12532578 | Eh |
| Kinetic Energy | 4603.79602886 | Eh |
| Virial Ratio | 2.00207074 | |
| Dispersion correction | -0.024581711 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.07328 | -52.64763 | 2.42565 |
| y | 26.82577 | -25.72621 | 1.09955 |
| z | 6.08344 | -7.90546 | -1.82202 |
| μ [Debye] | 8.20201 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.32929692 | Eh |
| Final Single Point Energy | -4613.35387863 | |
| CPCM Dielectric | -0.06133811 | Eh |
| Nuclear Repulsion | 3412.65798699 | Eh |
| Dispersion correction | -0.024581711 | Eh |
Report data
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