GENERAL INFO
| Title: | Chlorantraniliprole_CONF14_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348162 |
| 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 | 1.855728 |
| Cl2 | C19 | 1.727352 |
| Cl3 | C24 | 1.710398 |
| O4 | C15 | 1.208179 |
| O5 | C21 | 1.220003 |
| N6 | H29 | 1.012451 |
| N6 | C15 | 1.364550 |
| N6 | C11 | 1.402433 |
| N7 | C14 | 1.361883 |
| N7 | N8 | 1.331668 |
| N7 | C22 | 1.411408 |
| N8 | C23 | 1.308803 |
| N9 | C28 | 1.443128 |
| N9 | C21 | 1.347388 |
| N9 | H36 | 1.004967 |
| N10 | C26 | 1.321740 |
| N10 | C22 | 1.314931 |
| C11 | C12 | 1.399536 |
| C11 | C13 | 1.401304 |
| C12 | C16 | 1.390650 |
| C12 | C18 | 1.497660 |
| C13 | C17 | 1.388768 |
| C13 | C21 | 1.496441 |
| C14 | C15 | 1.482455 |
| C14 | C20 | 1.370550 |
| C16 | H30 | 1.082210 |
| C16 | C19 | 1.381897 |
| C17 | H31 | 1.081831 |
| C17 | C19 | 1.381850 |
| C18 | H34 | 1.089929 |
| C18 | H33 | 1.089313 |
| C18 | H32 | 1.089701 |
| C20 | H35 | 1.075815 |
| C20 | C23 | 1.403185 |
| C22 | C24 | 1.392801 |
| C24 | C25 | 1.385788 |
| C25 | C27 | 1.383136 |
| C25 | H37 | 1.081043 |
| C26 | C27 | 1.386238 |
| C26 | H38 | 1.082956 |
| C27 | H39 | 1.080743 |
| C28 | H42 | 1.091635 |
| C28 | H41 | 1.087077 |
| C28 | H40 | 1.087527 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.29726587 | Eh |
| Nuclear Repulsion | 3422.52815660 | Eh |
| Electronic Energy | -8035.82542248 | Eh |
| One Electron Energy | -13188.88521107 | Eh |
| Two Electron Energy | 5153.05978860 | Eh |
| Potential Energy | -9217.15831270 | Eh |
| Kinetic Energy | 4603.86104683 | Eh |
| Virial Ratio | 2.00204963 | |
| Dispersion correction | -0.025447229 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 64.72118 | -63.11504 | 1.60614 |
| y | 16.19394 | -15.03628 | 1.15766 |
| z | 6.69676 | -7.17057 | -0.47380 |
| μ [Debye] | 5.17451 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.29726587 | Eh |
| Final Single Point Energy | -4613.3227131 | |
| Nuclear Repulsion | 3422.5281566 | Eh |
| Dispersion correction | -0.025447229 | Eh |
Report data
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