GENERAL INFO
| Title: | Chlorantraniliprole_CONF17_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348160 |
| 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 | 1.855410 |
| Cl2 | C19 | 1.727058 |
| Cl3 | C24 | 1.710634 |
| O4 | C15 | 1.208185 |
| O5 | C21 | 1.220644 |
| N6 | H29 | 1.013374 |
| N6 | C15 | 1.364662 |
| N6 | C11 | 1.401999 |
| N7 | C14 | 1.362316 |
| N7 | N8 | 1.332723 |
| N7 | C22 | 1.411182 |
| N8 | C23 | 1.308381 |
| N9 | H36 | 1.004549 |
| N9 | C21 | 1.347390 |
| N9 | C28 | 1.443278 |
| N10 | C26 | 1.322278 |
| N10 | C22 | 1.315149 |
| C11 | C12 | 1.399475 |
| C11 | C13 | 1.402053 |
| C12 | C16 | 1.390312 |
| C12 | C18 | 1.497650 |
| C13 | C21 | 1.496474 |
| C13 | C17 | 1.389427 |
| C14 | C15 | 1.482532 |
| C14 | C20 | 1.369743 |
| C16 | C19 | 1.381859 |
| C16 | H30 | 1.082236 |
| C17 | H31 | 1.081783 |
| C17 | C19 | 1.381379 |
| C18 | H34 | 1.089317 |
| C18 | H33 | 1.089470 |
| C18 | H32 | 1.089578 |
| C20 | H35 | 1.075686 |
| C20 | C23 | 1.403195 |
| C22 | C24 | 1.393433 |
| C24 | C25 | 1.385840 |
| C25 | H37 | 1.081095 |
| C25 | C27 | 1.383192 |
| C26 | H38 | 1.082948 |
| C26 | C27 | 1.385897 |
| C27 | H39 | 1.080761 |
| C28 | H42 | 1.091298 |
| C28 | H41 | 1.087034 |
| C28 | H40 | 1.087665 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.29730146 | Eh |
| Nuclear Repulsion | 3419.33422733 | Eh |
| Electronic Energy | -8032.63152879 | Eh |
| One Electron Energy | -13182.54059343 | Eh |
| Two Electron Energy | 5149.90906464 | Eh |
| Potential Energy | -9217.15863026 | Eh |
| Kinetic Energy | 4603.86132880 | Eh |
| Virial Ratio | 2.00204958 | |
| Dispersion correction | -0.025260770 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 64.95661 | -63.38302 | 1.57359 |
| y | 14.96322 | -13.72120 | 1.24203 |
| z | -2.43309 | 2.88909 | 0.45600 |
| μ [Debye] | 5.22571 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.29730146 | Eh |
| Final Single Point Energy | -4613.32256223 | |
| Nuclear Repulsion | 3419.33422733 | Eh |
| Dispersion correction | -0.025260770 | Eh |
Report data
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