GENERAL INFO
| Title: | Chlorantraniliprole_CONF34_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348150 |
| 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 | 1.856076 |
| Cl2 | C19 | 1.726926 |
| Cl3 | C24 | 1.712430 |
| O4 | C15 | 1.209354 |
| O5 | C21 | 1.218887 |
| N6 | C15 | 1.363315 |
| N6 | H29 | 1.012302 |
| N6 | C11 | 1.404130 |
| N7 | C14 | 1.355051 |
| N7 | N8 | 1.328485 |
| N7 | C22 | 1.412791 |
| N8 | C23 | 1.309613 |
| N9 | C21 | 1.347611 |
| N9 | C28 | 1.443934 |
| N9 | H36 | 1.004534 |
| N10 | C26 | 1.322078 |
| N10 | C22 | 1.312667 |
| C11 | C13 | 1.400490 |
| C11 | C12 | 1.399434 |
| C12 | C16 | 1.390110 |
| C12 | C18 | 1.497140 |
| C13 | C17 | 1.388961 |
| C13 | C21 | 1.496611 |
| C14 | C15 | 1.479756 |
| C14 | C20 | 1.373564 |
| C16 | H30 | 1.082060 |
| C16 | C19 | 1.381745 |
| C17 | H31 | 1.081784 |
| C17 | C19 | 1.381531 |
| C18 | H34 | 1.089880 |
| C18 | H32 | 1.088798 |
| C18 | H33 | 1.089396 |
| C20 | H35 | 1.076433 |
| C20 | C23 | 1.403155 |
| C22 | C24 | 1.391313 |
| C24 | C25 | 1.384489 |
| C25 | H37 | 1.081179 |
| C25 | C27 | 1.383713 |
| C26 | H38 | 1.083008 |
| C26 | C27 | 1.385561 |
| C27 | H39 | 1.080756 |
| C28 | H41 | 1.087189 |
| C28 | H42 | 1.091259 |
| C28 | H40 | 1.088220 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.30022131 | Eh |
| Nuclear Repulsion | 3342.68393501 | Eh |
| Electronic Energy | -7955.98415632 | Eh |
| One Electron Energy | -13029.44311899 | Eh |
| Two Electron Energy | 5073.45896267 | Eh |
| Potential Energy | -9217.16109372 | Eh |
| Kinetic Energy | 4603.86087241 | Eh |
| Virial Ratio | 2.00205031 | |
| Dispersion correction | -0.023022186 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 61.72018 | -60.23443 | 1.48576 |
| y | 6.12504 | -5.65493 | 0.47011 |
| z | -23.13206 | 21.94215 | -1.18991 |
| μ [Debye] | 4.98372 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.30022131 | Eh |
| Final Single Point Energy | -4613.3232435 | |
| Nuclear Repulsion | 3342.68393501 | Eh |
| Dispersion correction | -0.023022186 | Eh |
Report data
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