GENERAL INFO
| Title: | Chlorantraniliprole_CONF55_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348109 |
| 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 | 1.857137 |
| Cl2 | C19 | 1.730331 |
| Cl3 | C24 | 1.718570 |
| O4 | C15 | 1.219633 |
| O5 | C21 | 1.226536 |
| N6 | H29 | 1.011481 |
| N6 | C15 | 1.344557 |
| N6 | C11 | 1.407509 |
| N7 | N8 | 1.330503 |
| N7 | C14 | 1.355073 |
| N7 | C22 | 1.418886 |
| N8 | C23 | 1.312162 |
| N9 | C28 | 1.444513 |
| N9 | H36 | 1.008089 |
| N9 | C21 | 1.336157 |
| N10 | C26 | 1.326182 |
| N10 | C22 | 1.314136 |
| C11 | C13 | 1.397553 |
| C11 | C12 | 1.400087 |
| C12 | C18 | 1.498231 |
| C12 | C16 | 1.388478 |
| C13 | C21 | 1.499295 |
| C13 | C17 | 1.390732 |
| C14 | C15 | 1.480258 |
| C14 | C20 | 1.372573 |
| C16 | C19 | 1.382838 |
| C16 | H30 | 1.082141 |
| C17 | C19 | 1.381534 |
| C17 | H31 | 1.081588 |
| C18 | H33 | 1.092314 |
| C18 | H32 | 1.087747 |
| C18 | H34 | 1.090745 |
| C20 | H35 | 1.077669 |
| C20 | C23 | 1.401523 |
| C22 | C24 | 1.389049 |
| C24 | C25 | 1.384671 |
| C25 | H37 | 1.081139 |
| C25 | C27 | 1.382980 |
| C26 | H38 | 1.082037 |
| C26 | C27 | 1.386198 |
| C27 | H39 | 1.080613 |
| C28 | H41 | 1.087530 |
| C28 | H40 | 1.086116 |
| C28 | H42 | 1.091877 |
Solvation input
| CPCM Dielectric | -0.06081064Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.32657694 | Eh |
| Nuclear Repulsion | 3459.81020822 | Eh |
| Electronic Energy | -8073.13678516 | Eh |
| One Electron Energy | -13265.51774868 | Eh |
| Two Electron Energy | 5192.38096352 | Eh |
| Potential Energy | -9217.12319390 | Eh |
| Kinetic Energy | 4603.79661697 | Eh |
| Virial Ratio | 2.00207002 | |
| Dispersion correction | -0.027564152 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.42294 | -55.33696 | 2.08598 |
| y | 30.45709 | -30.46733 | -0.01024 |
| z | 7.26008 | -7.02801 | 0.23207 |
| μ [Debye] | 5.33492 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.32657694 | Eh |
| Final Single Point Energy | -4613.35414109 | |
| CPCM Dielectric | -0.06081064 | Eh |
| Nuclear Repulsion | 3459.81020822 | Eh |
| Dispersion correction | -0.027564152 | Eh |
Report data
This HTML file
