GENERAL INFO
| Title: | Cyantraniliprole_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348073 |
| 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 | 1.857840 |
| Cl2 | C24 | 1.717772 |
| O3 | C16 | 1.214056 |
| O4 | C20 | 1.222669 |
| N5 | C16 | 1.351963 |
| N5 | H30 | 1.010984 |
| N5 | C11 | 1.401968 |
| N6 | C14 | 1.356178 |
| N6 | N7 | 1.331192 |
| N6 | C22 | 1.411065 |
| N7 | C23 | 1.308457 |
| N8 | C20 | 1.336957 |
| N8 | H37 | 1.008074 |
| N8 | C29 | 1.442648 |
| N9 | C27 | 1.324129 |
| N9 | C22 | 1.314434 |
| N10 | C26 | 1.151656 |
| C11 | C12 | 1.402983 |
| C11 | C13 | 1.398936 |
| C12 | C19 | 1.498030 |
| C12 | C15 | 1.385222 |
| C13 | C20 | 1.500109 |
| C13 | C17 | 1.386602 |
| C14 | C16 | 1.483225 |
| C14 | C21 | 1.371301 |
| C15 | H31 | 1.082218 |
| C15 | C18 | 1.391167 |
| C17 | H32 | 1.081963 |
| C17 | C18 | 1.389491 |
| C18 | C26 | 1.425571 |
| C19 | H33 | 1.092726 |
| C19 | H35 | 1.088295 |
| C19 | H34 | 1.091581 |
| C21 | H36 | 1.077420 |
| C21 | C23 | 1.404158 |
| C22 | C24 | 1.390866 |
| C24 | C25 | 1.385680 |
| C25 | H38 | 1.081712 |
| C25 | C28 | 1.384137 |
| C27 | C28 | 1.385055 |
| C27 | H39 | 1.082538 |
| C28 | H40 | 1.080934 |
| C29 | H42 | 1.092150 |
| C29 | H43 | 1.086615 |
| C29 | H41 | 1.088247 |
Solvation input
| CPCM Dielectric | -0.05452574Eh |
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 | -4245.96677777 | Eh |
| Nuclear Repulsion | 3333.54704265 | Eh |
| Electronic Energy | -7579.51382042 | Eh |
| One Electron Energy | -12500.01643649 | Eh |
| Two Electron Energy | 4920.50261607 | Eh |
| Potential Energy | -8482.68205014 | Eh |
| Kinetic Energy | 4236.71527237 | Eh |
| Virial Ratio | 2.00218365 | |
| Dispersion correction | -0.026087452 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -62.86589 | 63.26784 | 0.40195 |
| y | -37.50690 | 37.21142 | -0.29548 |
| z | -16.57238 | 16.81326 | 0.24088 |
| μ [Debye] | 1.40812 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.96677777 | Eh |
| Final Single Point Energy | -4245.99286522 | |
| CPCM Dielectric | -0.05452574 | Eh |
| Nuclear Repulsion | 3333.54704265 | Eh |
| Dispersion correction | -0.026087452 | Eh |
Report data
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