GENERAL INFO
| Title: | Chlorantraniliprole_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348121 |
| 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 | 1.858360 |
| Cl2 | C19 | 1.730782 |
| Cl3 | C24 | 1.716964 |
| O4 | C15 | 1.218687 |
| O5 | C21 | 1.223066 |
| N6 | H29 | 1.010298 |
| N6 | C15 | 1.346682 |
| N6 | C11 | 1.407033 |
| N7 | C14 | 1.354722 |
| N7 | N8 | 1.326513 |
| N7 | C22 | 1.420072 |
| N8 | C23 | 1.312459 |
| N9 | C28 | 1.442501 |
| N9 | H36 | 1.007702 |
| N9 | C21 | 1.337668 |
| N10 | C26 | 1.326202 |
| N10 | C22 | 1.311752 |
| C11 | C12 | 1.398086 |
| C11 | C13 | 1.396043 |
| C12 | C16 | 1.389541 |
| C12 | C18 | 1.497932 |
| C13 | C17 | 1.389887 |
| C13 | C21 | 1.500517 |
| C14 | C15 | 1.477731 |
| C14 | C20 | 1.376203 |
| C16 | C19 | 1.383076 |
| C16 | H30 | 1.082394 |
| C17 | H31 | 1.082026 |
| C17 | C19 | 1.382641 |
| C18 | H34 | 1.088426 |
| C18 | H33 | 1.091275 |
| C18 | H32 | 1.092590 |
| C20 | C23 | 1.398652 |
| C20 | H35 | 1.078022 |
| C22 | C24 | 1.388031 |
| C24 | C25 | 1.383723 |
| C25 | C27 | 1.384636 |
| C25 | H37 | 1.081590 |
| C26 | C27 | 1.385659 |
| C26 | H38 | 1.082688 |
| C27 | H39 | 1.081003 |
| C28 | H41 | 1.092313 |
| C28 | H42 | 1.086990 |
| C28 | H40 | 1.088303 |
Solvation input
| CPCM Dielectric | -0.05100431Eh |
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 | -4613.33344490 | Eh |
| Nuclear Repulsion | 3406.28455598 | Eh |
| Electronic Energy | -8019.61800089 | Eh |
| One Electron Energy | -13158.17276311 | Eh |
| Two Electron Energy | 5138.55476222 | Eh |
| Potential Energy | -9217.12994421 | Eh |
| Kinetic Energy | 4603.79649931 | Eh |
| Virial Ratio | 2.00207154 | |
| Dispersion correction | -0.025327989 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.62772 | -54.71882 | 1.90890 |
| y | 27.69260 | -26.84686 | 0.84574 |
| z | 17.00320 | -17.97782 | -0.97462 |
| μ [Debye] | 5.85667 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.3334449 | Eh |
| Final Single Point Energy | -4613.35877289 | |
| CPCM Dielectric | -0.05100431 | Eh |
| Nuclear Repulsion | 3406.28455598 | Eh |
| Dispersion correction | -0.025327989 | Eh |
Report data
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