GENERAL INFO
| Title: | Cyantraniliprole_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348069 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H14BrClN6O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C23 | 1.858169 |
| Cl2 | C24 | 1.720600 |
| O3 | C16 | 1.215205 |
| O4 | C20 | 1.223834 |
| N5 | C16 | 1.356158 |
| N5 | C11 | 1.400292 |
| N5 | H30 | 1.014047 |
| N6 | C14 | 1.361632 |
| N6 | N7 | 1.332404 |
| N6 | C22 | 1.415414 |
| N7 | C23 | 1.309476 |
| N8 | H37 | 1.008043 |
| N8 | C29 | 1.443182 |
| N8 | C20 | 1.335636 |
| N9 | C22 | 1.316140 |
| N9 | C27 | 1.322032 |
| N10 | C26 | 1.151850 |
| C11 | C13 | 1.399581 |
| C11 | C12 | 1.403377 |
| C12 | C15 | 1.384209 |
| C12 | C19 | 1.497062 |
| C13 | C17 | 1.386822 |
| C13 | C20 | 1.500381 |
| C14 | C21 | 1.372263 |
| C14 | C16 | 1.484955 |
| C15 | H31 | 1.082411 |
| C15 | C18 | 1.391163 |
| C17 | C18 | 1.388196 |
| C17 | H32 | 1.082064 |
| C18 | C26 | 1.424988 |
| C19 | H33 | 1.090130 |
| C19 | H35 | 1.088328 |
| C19 | H34 | 1.093347 |
| C21 | H36 | 1.077013 |
| C21 | C23 | 1.399559 |
| C22 | C24 | 1.389353 |
| C24 | C25 | 1.386843 |
| C25 | H38 | 1.081677 |
| C25 | C28 | 1.381636 |
| C27 | H39 | 1.082986 |
| C27 | C28 | 1.387731 |
| C28 | H40 | 1.080838 |
| C29 | H42 | 1.089701 |
| C29 | H43 | 1.090627 |
| C29 | H41 | 1.085884 |
Solvation input
| CPCM Dielectric | -0.05424485Eh |
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 | -4245.95782039 | Eh |
| Nuclear Repulsion | 3638.62629489 | Eh |
| Electronic Energy | -7884.58411528 | Eh |
| One Electron Energy | -13107.74857862 | Eh |
| Two Electron Energy | 5223.16446333 | Eh |
| Potential Energy | -8482.67106418 | Eh |
| Kinetic Energy | 4236.71324379 | Eh |
| Virial Ratio | 2.00218202 | |
| Dispersion correction | -0.036025990 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -57.09717 | 54.89135 | -2.20582 |
| y | 8.04409 | -8.36725 | -0.32315 |
| z | -12.20499 | 14.02795 | 1.82296 |
| μ [Debye] | 7.31988 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.95782039 | Eh |
| Final Single Point Energy | -4245.99384638 | |
| CPCM Dielectric | -0.05424485 | Eh |
| Nuclear Repulsion | 3638.62629489 | Eh |
| Dispersion correction | -0.036025990 | Eh |
Report data
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