GENERAL INFO
| Title: | Chlorantraniliprole_CONF51_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348133 |
| 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 | 1.858061 |
| Cl2 | C19 | 1.730741 |
| Cl3 | C24 | 1.717502 |
| O4 | C15 | 1.217386 |
| O5 | C21 | 1.222101 |
| N6 | H29 | 1.010696 |
| N6 | C15 | 1.346759 |
| N6 | C11 | 1.406369 |
| N7 | N8 | 1.327906 |
| N7 | C14 | 1.354694 |
| N7 | C22 | 1.418833 |
| N8 | C23 | 1.311957 |
| N9 | C28 | 1.442600 |
| N9 | H36 | 1.007827 |
| N9 | C21 | 1.338868 |
| N10 | C26 | 1.324864 |
| N10 | C22 | 1.312581 |
| C11 | C12 | 1.399508 |
| C11 | C13 | 1.396387 |
| C12 | C16 | 1.388707 |
| C12 | C18 | 1.498516 |
| C13 | C17 | 1.390464 |
| C13 | C21 | 1.500312 |
| C14 | C15 | 1.479325 |
| C14 | C20 | 1.374149 |
| C16 | C19 | 1.383290 |
| C16 | H30 | 1.082298 |
| C17 | H31 | 1.081916 |
| C17 | C19 | 1.381985 |
| C18 | H32 | 1.088239 |
| C18 | H34 | 1.091559 |
| C18 | H33 | 1.092770 |
| C20 | H35 | 1.077895 |
| C20 | C23 | 1.400862 |
| C22 | C24 | 1.389033 |
| C24 | C25 | 1.384830 |
| C25 | H37 | 1.081660 |
| C25 | C27 | 1.383695 |
| C26 | C27 | 1.386636 |
| C26 | H38 | 1.082695 |
| C27 | H39 | 1.081020 |
| C28 | H40 | 1.092446 |
| C28 | H42 | 1.087747 |
| C28 | H41 | 1.087393 |
Solvation input
| CPCM Dielectric | -0.04960045Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.33132348 | Eh |
| Nuclear Repulsion | 3445.33235803 | Eh |
| Electronic Energy | -8058.66368152 | Eh |
| One Electron Energy | -13236.13861405 | Eh |
| Two Electron Energy | 5177.47493253 | Eh |
| Potential Energy | -9217.13449666 | Eh |
| Kinetic Energy | 4603.80317318 | Eh |
| Virial Ratio | 2.00206963 | |
| Dispersion correction | -0.026885236 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.59861 | -54.75328 | 1.84533 |
| y | 30.74799 | -30.44305 | 0.30495 |
| z | 8.36760 | -8.35322 | 0.01439 |
| μ [Debye] | 4.75420 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.33132348 | Eh |
| Final Single Point Energy | -4613.35820872 | |
| CPCM Dielectric | -0.04960045 | Eh |
| Nuclear Repulsion | 3445.33235803 | Eh |
| Dispersion correction | -0.026885236 | Eh |
Report data
This HTML file
