GENERAL INFO
| Title: | Chlorantraniliprole_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348130 |
| 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 | 1.858498 |
| Cl2 | C19 | 1.731066 |
| Cl3 | C24 | 1.717392 |
| O4 | C15 | 1.217024 |
| O5 | C21 | 1.222554 |
| N6 | H29 | 1.011083 |
| N6 | C15 | 1.346364 |
| N6 | C11 | 1.406800 |
| N7 | C14 | 1.354017 |
| N7 | N8 | 1.329161 |
| N7 | C22 | 1.418501 |
| N8 | C23 | 1.311534 |
| N9 | C28 | 1.442792 |
| N9 | H36 | 1.007833 |
| N9 | C21 | 1.338596 |
| N10 | C22 | 1.312859 |
| N10 | C26 | 1.324807 |
| C11 | C13 | 1.396432 |
| C11 | C12 | 1.399779 |
| C12 | C16 | 1.388607 |
| C12 | C18 | 1.498313 |
| C13 | C21 | 1.500791 |
| C13 | C17 | 1.390791 |
| C14 | C15 | 1.481527 |
| C14 | C20 | 1.373593 |
| C16 | C19 | 1.383167 |
| C16 | H30 | 1.082331 |
| C17 | C19 | 1.381895 |
| C17 | H31 | 1.081995 |
| C18 | H34 | 1.092665 |
| C18 | H33 | 1.088251 |
| C18 | H32 | 1.091397 |
| C20 | C23 | 1.401879 |
| C20 | H35 | 1.077644 |
| C22 | C24 | 1.389402 |
| C24 | C25 | 1.384821 |
| C25 | H37 | 1.081483 |
| C25 | C27 | 1.383523 |
| C26 | H38 | 1.082768 |
| C26 | C27 | 1.386922 |
| C27 | H39 | 1.081056 |
| C28 | H41 | 1.088785 |
| C28 | H40 | 1.087529 |
| C28 | H42 | 1.092553 |
Solvation input
| CPCM Dielectric | -0.04892566Eh |
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 | -4613.33078391 | Eh |
| Nuclear Repulsion | 3454.15508372 | Eh |
| Electronic Energy | -8067.48586763 | Eh |
| One Electron Energy | -13253.79241150 | Eh |
| Two Electron Energy | 5186.30654386 | Eh |
| Potential Energy | -9217.12667400 | Eh |
| Kinetic Energy | 4603.79589008 | Eh |
| Virial Ratio | 2.00207109 | |
| Dispersion correction | -0.027389180 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.08048 | -55.15935 | 1.92113 |
| y | 30.68355 | -30.51896 | 0.16459 |
| z | 7.67082 | -7.51105 | 0.15977 |
| μ [Debye] | 4.91782 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.33078391 | Eh |
| Final Single Point Energy | -4613.35817309 | |
| CPCM Dielectric | -0.04892566 | Eh |
| Nuclear Repulsion | 3454.15508372 | Eh |
| Dispersion correction | -0.027389180 | Eh |
Report data
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