GENERAL INFO
| Title: | Cyantraniliprole_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348076 |
| 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 | 1.857731 |
| Cl2 | C24 | 1.716347 |
| O3 | C16 | 1.216763 |
| O4 | C20 | 1.221997 |
| N5 | H30 | 1.010348 |
| N5 | C16 | 1.351351 |
| N5 | C11 | 1.401995 |
| N6 | C14 | 1.356090 |
| N6 | C22 | 1.420415 |
| N6 | N7 | 1.325709 |
| N7 | C23 | 1.312223 |
| N8 | C29 | 1.441970 |
| N8 | H37 | 1.008314 |
| N8 | C20 | 1.337550 |
| N9 | C27 | 1.325415 |
| N9 | C22 | 1.312163 |
| N10 | C26 | 1.151769 |
| C11 | C12 | 1.400918 |
| C11 | C13 | 1.398577 |
| C12 | C15 | 1.385626 |
| C12 | C19 | 1.497705 |
| C13 | C17 | 1.385451 |
| C13 | C20 | 1.500967 |
| C14 | C21 | 1.375805 |
| C14 | C16 | 1.476513 |
| C15 | C18 | 1.391098 |
| C15 | H31 | 1.082417 |
| C17 | H32 | 1.082203 |
| C17 | C18 | 1.390370 |
| C18 | C26 | 1.425507 |
| C19 | H33 | 1.092777 |
| C19 | H34 | 1.091357 |
| C19 | H35 | 1.088221 |
| C21 | C23 | 1.399059 |
| C21 | H36 | 1.077999 |
| C22 | C24 | 1.388066 |
| C24 | C25 | 1.384178 |
| C25 | C28 | 1.384171 |
| C25 | H38 | 1.081439 |
| C27 | C28 | 1.385768 |
| C27 | H39 | 1.082773 |
| C28 | H40 | 1.080947 |
| C29 | H41 | 1.089588 |
| C29 | H43 | 1.091473 |
| C29 | H42 | 1.085808 |
Solvation input
| CPCM Dielectric | -0.05629708Eh |
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 | -4245.96633124 | Eh |
| Nuclear Repulsion | 3371.73937520 | Eh |
| Electronic Energy | -7617.70570643 | Eh |
| One Electron Energy | -12576.13361993 | Eh |
| Two Electron Energy | 4958.42791350 | Eh |
| Potential Energy | -8482.68892605 | Eh |
| Kinetic Energy | 4236.72259481 | Eh |
| Virial Ratio | 2.00218181 | |
| Dispersion correction | -0.026686660 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -70.88853 | 70.56832 | -0.32021 |
| y | -5.19901 | 4.76392 | -0.43509 |
| z | -6.95664 | 7.77802 | 0.82139 |
| μ [Debye] | 2.49888 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.96633124 | Eh |
| Final Single Point Energy | -4245.9930179 | |
| CPCM Dielectric | -0.05629708 | Eh |
| Nuclear Repulsion | 3371.7393752 | Eh |
| Dispersion correction | -0.026686660 | Eh |
Report data
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