GENERAL INFO
| Title: | Chlorantraniliprole_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348120 |
| 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 | 1.858569 |
| Cl2 | C19 | 1.730878 |
| Cl3 | C24 | 1.716335 |
| O4 | C15 | 1.218520 |
| O5 | C21 | 1.223025 |
| N6 | C15 | 1.346322 |
| N6 | H29 | 1.010647 |
| N6 | C11 | 1.407001 |
| N7 | N8 | 1.326572 |
| N7 | C14 | 1.354528 |
| N7 | C22 | 1.420699 |
| N8 | C23 | 1.312510 |
| N9 | C28 | 1.441974 |
| N9 | H36 | 1.008128 |
| N9 | C21 | 1.337774 |
| N10 | C26 | 1.326156 |
| N10 | C22 | 1.312184 |
| C11 | C13 | 1.396317 |
| C11 | C12 | 1.397066 |
| C12 | C16 | 1.389906 |
| C12 | C18 | 1.497814 |
| C13 | C21 | 1.501245 |
| C13 | C17 | 1.389109 |
| C14 | C15 | 1.476835 |
| C14 | C20 | 1.375639 |
| C16 | H30 | 1.082406 |
| C16 | C19 | 1.383156 |
| C17 | C19 | 1.383113 |
| C17 | H31 | 1.082194 |
| C18 | H34 | 1.091274 |
| C18 | H33 | 1.088494 |
| C18 | H32 | 1.092437 |
| C20 | H35 | 1.078068 |
| C20 | C23 | 1.399221 |
| C22 | C24 | 1.387916 |
| C24 | C25 | 1.383635 |
| C25 | H37 | 1.081677 |
| C25 | C27 | 1.384843 |
| C26 | H38 | 1.082846 |
| C26 | C27 | 1.385744 |
| C27 | H39 | 1.081011 |
| C28 | H40 | 1.091211 |
| C28 | H41 | 1.086203 |
| C28 | H42 | 1.089372 |
Solvation input
| CPCM Dielectric | -0.05038554Eh |
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 | -4613.33216189 | Eh |
| Nuclear Repulsion | 3419.68502361 | Eh |
| Electronic Energy | -8033.01718550 | Eh |
| One Electron Energy | -13185.03189554 | Eh |
| Two Electron Energy | 5152.01471005 | Eh |
| Potential Energy | -9217.13785848 | Eh |
| Kinetic Energy | 4603.80569658 | Eh |
| Virial Ratio | 2.00206926 | |
| Dispersion correction | -0.025941786 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.37575 | -55.82609 | 1.54966 |
| y | 27.52449 | -27.12202 | 0.40247 |
| z | 12.54871 | -10.88480 | 1.66391 |
| μ [Debye] | 5.86931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.33216189 | Eh |
| Final Single Point Energy | -4613.35810368 | |
| CPCM Dielectric | -0.05038554 | Eh |
| Nuclear Repulsion | 3419.68502361 | Eh |
| Dispersion correction | -0.025941786 | Eh |
Report data
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