GENERAL INFO
| Title: | Chlorantraniliprole_CONF84_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348097 |
| 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 | 1.857215 |
| Cl2 | C19 | 1.730329 |
| Cl3 | C24 | 1.716669 |
| O4 | C15 | 1.221011 |
| O5 | C21 | 1.227340 |
| N6 | C15 | 1.344332 |
| N6 | H29 | 1.011687 |
| N6 | C11 | 1.407776 |
| N7 | C14 | 1.355006 |
| N7 | N8 | 1.327713 |
| N7 | C22 | 1.420498 |
| N8 | C23 | 1.313321 |
| N9 | H36 | 1.007635 |
| N9 | C28 | 1.443824 |
| N9 | C21 | 1.335362 |
| N10 | C26 | 1.327170 |
| N10 | C22 | 1.313555 |
| C11 | C13 | 1.397567 |
| C11 | C12 | 1.397231 |
| C12 | C18 | 1.497664 |
| C12 | C16 | 1.389714 |
| C13 | C21 | 1.500509 |
| C13 | C17 | 1.389552 |
| C14 | C20 | 1.375127 |
| C14 | C15 | 1.476416 |
| C16 | H30 | 1.082035 |
| C16 | C19 | 1.382714 |
| C17 | C19 | 1.382405 |
| C17 | H31 | 1.081737 |
| C18 | H34 | 1.090760 |
| C18 | H33 | 1.088206 |
| C18 | H32 | 1.091936 |
| C20 | C23 | 1.398530 |
| C20 | H35 | 1.078047 |
| C22 | C24 | 1.387570 |
| C24 | C25 | 1.383586 |
| C25 | H37 | 1.081507 |
| C25 | C27 | 1.384574 |
| C26 | H38 | 1.082312 |
| C26 | C27 | 1.385158 |
| C27 | H39 | 1.080563 |
| C28 | H42 | 1.087574 |
| C28 | H41 | 1.085451 |
| C28 | H40 | 1.090523 |
Solvation input
| CPCM Dielectric | -0.06353182Eh |
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 | -4613.32792986 | Eh |
| Nuclear Repulsion | 3419.14917586 | Eh |
| Electronic Energy | -8032.47710572 | Eh |
| One Electron Energy | -13184.41390358 | Eh |
| Two Electron Energy | 5151.93679786 | Eh |
| Potential Energy | -9217.12508839 | Eh |
| Kinetic Energy | 4603.79715853 | Eh |
| Virial Ratio | 2.00207020 | |
| Dispersion correction | -0.025886232 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.77073 | -56.01271 | 1.75802 |
| y | 27.77644 | -27.41822 | 0.35822 |
| z | 12.07964 | -10.35541 | 1.72424 |
| μ [Debye] | 6.32491 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.32792986 | Eh |
| Final Single Point Energy | -4613.35381609 | |
| CPCM Dielectric | -0.06353182 | Eh |
| Nuclear Repulsion | 3419.14917586 | Eh |
| Dispersion correction | -0.025886232 | Eh |
Report data
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