GENERAL INFO
| Title: | Chlorantraniliprole_CONF21_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348159 |
| 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 | 1.856148 |
| Cl2 | C19 | 1.727374 |
| Cl3 | C24 | 1.710064 |
| O4 | C15 | 1.208598 |
| O5 | C21 | 1.220970 |
| N6 | H29 | 1.013095 |
| N6 | C15 | 1.364852 |
| N6 | C11 | 1.400588 |
| N7 | C14 | 1.361868 |
| N7 | N8 | 1.330519 |
| N7 | C22 | 1.413185 |
| N8 | C23 | 1.309651 |
| N9 | H36 | 1.004631 |
| N9 | C21 | 1.347088 |
| N9 | C28 | 1.443587 |
| N10 | C26 | 1.322062 |
| N10 | C22 | 1.314876 |
| C11 | C13 | 1.402103 |
| C11 | C12 | 1.400339 |
| C12 | C16 | 1.390027 |
| C12 | C18 | 1.497664 |
| C13 | C21 | 1.496042 |
| C13 | C17 | 1.389427 |
| C14 | C15 | 1.481824 |
| C14 | C20 | 1.371435 |
| C16 | H30 | 1.082181 |
| C16 | C19 | 1.381999 |
| C17 | C19 | 1.381355 |
| C17 | H31 | 1.081783 |
| C18 | H33 | 1.090363 |
| C18 | H32 | 1.089262 |
| C18 | H34 | 1.089526 |
| C20 | H35 | 1.075700 |
| C20 | C23 | 1.401661 |
| C22 | C24 | 1.392316 |
| C24 | C25 | 1.386059 |
| C25 | H37 | 1.081014 |
| C25 | C27 | 1.382727 |
| C26 | H38 | 1.082889 |
| C26 | C27 | 1.386621 |
| C27 | H39 | 1.080774 |
| C28 | H40 | 1.087092 |
| C28 | H41 | 1.087734 |
| C28 | H42 | 1.091247 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.29718006 | Eh |
| Nuclear Repulsion | 3429.40711808 | Eh |
| Electronic Energy | -8042.70429814 | Eh |
| One Electron Energy | -13202.67584548 | Eh |
| Two Electron Energy | 5159.97154734 | Eh |
| Potential Energy | -9217.15422362 | Eh |
| Kinetic Energy | 4603.85704356 | Eh |
| Virial Ratio | 2.00205048 | |
| Dispersion correction | -0.025687835 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 65.04518 | -63.31804 | 1.72714 |
| y | 16.85697 | -15.39471 | 1.46226 |
| z | 11.52617 | -11.63386 | -0.10769 |
| μ [Debye] | 5.75862 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.29718006 | Eh |
| Final Single Point Energy | -4613.3228679 | |
| Nuclear Repulsion | 3429.40711808 | Eh |
| Dispersion correction | -0.025687835 | Eh |
Report data
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