GENERAL INFO
| Title: | Cyantraniliprole_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348075 |
| 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 | 1.857257 |
| Cl2 | C24 | 1.716388 |
| O3 | C16 | 1.217224 |
| O4 | C20 | 1.222207 |
| N5 | C11 | 1.401568 |
| N5 | H30 | 1.010240 |
| N5 | C16 | 1.351260 |
| N6 | C22 | 1.420896 |
| N6 | N7 | 1.325480 |
| N6 | C14 | 1.356829 |
| N7 | C23 | 1.312461 |
| N8 | C20 | 1.337799 |
| N8 | H37 | 1.008308 |
| N8 | C29 | 1.442714 |
| N9 | C22 | 1.311639 |
| N9 | C27 | 1.325774 |
| N10 | C26 | 1.152023 |
| C11 | C12 | 1.400343 |
| C11 | C13 | 1.399430 |
| C12 | C19 | 1.497795 |
| C12 | C15 | 1.385958 |
| C13 | C20 | 1.501183 |
| C13 | C17 | 1.385697 |
| C14 | C21 | 1.376190 |
| C14 | C16 | 1.475751 |
| C15 | H31 | 1.082392 |
| C15 | C18 | 1.391215 |
| C17 | H32 | 1.082188 |
| C17 | C18 | 1.390742 |
| C18 | C26 | 1.425735 |
| C19 | H33 | 1.091225 |
| C19 | H35 | 1.088277 |
| C19 | H34 | 1.092722 |
| C21 | C23 | 1.398133 |
| C21 | H36 | 1.077684 |
| C22 | C24 | 1.388078 |
| C24 | C25 | 1.383828 |
| C25 | H38 | 1.081577 |
| C25 | C28 | 1.384494 |
| C27 | H39 | 1.082762 |
| C27 | C28 | 1.385742 |
| C28 | H40 | 1.080958 |
| C29 | H42 | 1.088687 |
| C29 | H43 | 1.092764 |
| C29 | H41 | 1.086654 |
Solvation input
| CPCM Dielectric | -0.05684932Eh |
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 | -4245.96747816 | Eh |
| Nuclear Repulsion | 3367.48909044 | Eh |
| Electronic Energy | -7613.45656860 | Eh |
| One Electron Energy | -12567.80500092 | Eh |
| Two Electron Energy | 4954.34843232 | Eh |
| Potential Energy | -8482.67825181 | Eh |
| Kinetic Energy | 4236.71077365 | Eh |
| Virial Ratio | 2.00218488 | |
| Dispersion correction | -0.026254106 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -59.07074 | 58.50248 | -0.56826 |
| y | -37.52171 | 37.28371 | -0.23799 |
| z | -14.34390 | 15.26484 | 0.92094 |
| μ [Debye] | 2.81634 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.96747816 | Eh |
| Final Single Point Energy | -4245.99373227 | |
| CPCM Dielectric | -0.05684932 | Eh |
| Nuclear Repulsion | 3367.48909044 | Eh |
| Dispersion correction | -0.026254106 | Eh |
Report data
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