GENERAL INFO
| Title: | Chlorantraniliprole_CONF31_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348152 |
| 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 | 1.855506 |
| Cl2 | C19 | 1.726747 |
| Cl3 | C24 | 1.714357 |
| O4 | C15 | 1.211421 |
| O5 | C21 | 1.214553 |
| N6 | C11 | 1.414619 |
| N6 | H29 | 1.013799 |
| N6 | C15 | 1.354240 |
| N7 | C22 | 1.413522 |
| N7 | C14 | 1.365727 |
| N7 | N8 | 1.332338 |
| N8 | C23 | 1.308398 |
| N9 | H36 | 1.005432 |
| N9 | C28 | 1.443529 |
| N9 | C21 | 1.347573 |
| N10 | C22 | 1.316261 |
| N10 | C26 | 1.322547 |
| C11 | C12 | 1.394675 |
| C11 | C13 | 1.392066 |
| C12 | C16 | 1.390694 |
| C12 | C18 | 1.496842 |
| C13 | C17 | 1.386842 |
| C13 | C21 | 1.499139 |
| C14 | C15 | 1.487803 |
| C14 | C20 | 1.371536 |
| C16 | C19 | 1.383345 |
| C16 | H30 | 1.081995 |
| C17 | H31 | 1.081697 |
| C17 | C19 | 1.383699 |
| C18 | H33 | 1.088734 |
| C18 | H32 | 1.089319 |
| C18 | H34 | 1.090696 |
| C20 | H35 | 1.075710 |
| C20 | C23 | 1.400408 |
| C22 | C24 | 1.390148 |
| C24 | C25 | 1.384813 |
| C25 | H37 | 1.081100 |
| C25 | C27 | 1.380965 |
| C26 | H38 | 1.082111 |
| C26 | C27 | 1.383964 |
| C27 | H39 | 1.080318 |
| C28 | H42 | 1.088323 |
| C28 | H40 | 1.087209 |
| C28 | H41 | 1.092073 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.29503681 | Eh |
| Nuclear Repulsion | 3466.51447199 | Eh |
| Electronic Energy | -8079.80950880 | Eh |
| One Electron Energy | -13276.91221568 | Eh |
| Two Electron Energy | 5197.10270687 | Eh |
| Potential Energy | -9217.16932894 | Eh |
| Kinetic Energy | 4603.87429212 | Eh |
| Virial Ratio | 2.00204626 | |
| Dispersion correction | -0.028049444 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 62.74987 | -61.66400 | 1.08587 |
| y | 19.99666 | -18.69259 | 1.30407 |
| z | 1.49774 | -1.22011 | 0.27763 |
| μ [Debye] | 4.37070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.29503681 | Eh |
| Final Single Point Energy | -4613.32308626 | |
| Nuclear Repulsion | 3466.51447199 | Eh |
| Dispersion correction | -0.028049444 | Eh |
Report data
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