GENERAL INFO
| Title: | Chlorantraniliprole_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348126 |
| 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 | 1.858151 |
| Cl2 | C19 | 1.730759 |
| Cl3 | C24 | 1.720511 |
| O4 | C15 | 1.218338 |
| O5 | C21 | 1.223528 |
| N6 | C11 | 1.405996 |
| N6 | C15 | 1.347510 |
| N6 | H29 | 1.010826 |
| N7 | C14 | 1.356468 |
| N7 | N8 | 1.328197 |
| N7 | C22 | 1.416758 |
| N8 | C23 | 1.310936 |
| N9 | H36 | 1.007760 |
| N9 | C28 | 1.443448 |
| N9 | C21 | 1.337106 |
| N10 | C22 | 1.312668 |
| N10 | C26 | 1.325291 |
| C11 | C12 | 1.397720 |
| C11 | C13 | 1.396499 |
| C12 | C16 | 1.389732 |
| C12 | C18 | 1.497825 |
| C13 | C17 | 1.389243 |
| C13 | C21 | 1.500280 |
| C14 | C15 | 1.477390 |
| C14 | C20 | 1.373859 |
| C16 | C19 | 1.382778 |
| C16 | H30 | 1.082313 |
| C17 | H31 | 1.082053 |
| C17 | C19 | 1.382780 |
| C18 | H32 | 1.088385 |
| C18 | H34 | 1.091265 |
| C18 | H33 | 1.092640 |
| C20 | H35 | 1.077774 |
| C20 | C23 | 1.401071 |
| C22 | C24 | 1.390007 |
| C24 | C25 | 1.383746 |
| C25 | H37 | 1.081617 |
| C25 | C27 | 1.384248 |
| C26 | H38 | 1.082725 |
| C26 | C27 | 1.385168 |
| C27 | H39 | 1.080951 |
| C28 | H41 | 1.086743 |
| C28 | H42 | 1.088470 |
| C28 | H40 | 1.092045 |
Solvation input
| CPCM Dielectric | -0.04907773Eh |
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 | -4613.33391636 | Eh |
| Nuclear Repulsion | 3410.90642052 | Eh |
| Electronic Energy | -8024.24033688 | Eh |
| One Electron Energy | -13167.24462579 | Eh |
| Two Electron Energy | 5143.00428891 | Eh |
| Potential Energy | -9217.13121066 | Eh |
| Kinetic Energy | 4603.79729430 | Eh |
| Virial Ratio | 2.00207147 | |
| Dispersion correction | -0.024606408 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.82808 | -52.68299 | 2.14508 |
| y | 26.45814 | -25.31390 | 1.14424 |
| z | 5.55466 | -7.26324 | -1.70858 |
| μ [Debye] | 7.55300 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.33391636 | Eh |
| Final Single Point Energy | -4613.35852277 | |
| CPCM Dielectric | -0.04907773 | Eh |
| Nuclear Repulsion | 3410.90642052 | Eh |
| Dispersion correction | -0.024606408 | Eh |
Report data
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