GENERAL INFO
| Title: | Chlorantraniliprole_CONF25_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348157 |
| 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 | 1.856095 |
| Cl2 | C19 | 1.726902 |
| Cl3 | C24 | 1.716223 |
| O4 | C15 | 1.211021 |
| O5 | C21 | 1.220329 |
| N6 | H29 | 1.012715 |
| N6 | C15 | 1.361964 |
| N6 | C11 | 1.403794 |
| N7 | C14 | 1.356620 |
| N7 | N8 | 1.325819 |
| N7 | C22 | 1.418481 |
| N8 | C23 | 1.311005 |
| N9 | H36 | 1.004667 |
| N9 | C28 | 1.443727 |
| N9 | C21 | 1.347086 |
| N10 | C26 | 1.323473 |
| N10 | C22 | 1.309706 |
| C11 | C13 | 1.402440 |
| C11 | C12 | 1.399026 |
| C12 | C16 | 1.390766 |
| C12 | C18 | 1.497463 |
| C13 | C17 | 1.388741 |
| C13 | C21 | 1.496858 |
| C14 | C15 | 1.477544 |
| C14 | C20 | 1.375104 |
| C16 | C19 | 1.381430 |
| C16 | H30 | 1.082139 |
| C17 | H31 | 1.081787 |
| C17 | C19 | 1.381663 |
| C18 | H33 | 1.089602 |
| C18 | H32 | 1.089103 |
| C18 | H34 | 1.089046 |
| C20 | H35 | 1.076828 |
| C20 | C23 | 1.400895 |
| C22 | C24 | 1.390786 |
| C24 | C25 | 1.381894 |
| C25 | H37 | 1.081022 |
| C25 | C27 | 1.384588 |
| C26 | C27 | 1.384955 |
| C26 | H38 | 1.083014 |
| C27 | H39 | 1.080867 |
| C28 | H42 | 1.091394 |
| C28 | H40 | 1.087104 |
| C28 | H41 | 1.087447 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.29994148 | Eh |
| Nuclear Repulsion | 3385.12494266 | Eh |
| Electronic Energy | -7998.42488414 | Eh |
| One Electron Energy | -13114.17054752 | Eh |
| Two Electron Energy | 5115.74566337 | Eh |
| Potential Energy | -9217.16213631 | Eh |
| Kinetic Energy | 4603.86219483 | Eh |
| Virial Ratio | 2.00204996 | |
| Dispersion correction | -0.023663009 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.34457 | -54.71145 | 1.63313 |
| y | 16.77840 | -15.54674 | 1.23166 |
| z | -4.89838 | 5.36689 | 0.46851 |
| μ [Debye] | 5.33389 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.29994148 | Eh |
| Final Single Point Energy | -4613.32360449 | |
| Nuclear Repulsion | 3385.12494266 | Eh |
| Dispersion correction | -0.023663009 | Eh |
Report data
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