GENERAL INFO
| Title: | Cyantraniliprole_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348054 |
| 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 | 1.856498 |
| Cl2 | C24 | 1.721151 |
| O3 | C16 | 1.218609 |
| O4 | C20 | 1.227978 |
| N5 | C16 | 1.352767 |
| N5 | C11 | 1.400827 |
| N5 | H30 | 1.014358 |
| N6 | C14 | 1.362031 |
| N6 | N7 | 1.332701 |
| N6 | C22 | 1.416302 |
| N7 | C23 | 1.310113 |
| N8 | H37 | 1.008036 |
| N8 | C29 | 1.444489 |
| N8 | C20 | 1.333579 |
| N9 | C22 | 1.316902 |
| N9 | C27 | 1.322803 |
| N10 | C26 | 1.153750 |
| C11 | C13 | 1.400719 |
| C11 | C12 | 1.402682 |
| C12 | C15 | 1.384192 |
| C12 | C19 | 1.496806 |
| C13 | C17 | 1.386866 |
| C13 | C20 | 1.500011 |
| C14 | C16 | 1.484894 |
| C14 | C21 | 1.372072 |
| C15 | H31 | 1.082150 |
| C15 | C18 | 1.390833 |
| C17 | C18 | 1.388208 |
| C17 | H32 | 1.081668 |
| C18 | C26 | 1.423903 |
| C19 | H33 | 1.089889 |
| C19 | H35 | 1.087871 |
| C19 | H34 | 1.092893 |
| C21 | H36 | 1.076904 |
| C21 | C23 | 1.398639 |
| C22 | C24 | 1.388990 |
| C24 | C25 | 1.386719 |
| C25 | H38 | 1.081361 |
| C25 | C28 | 1.381421 |
| C27 | H39 | 1.082551 |
| C27 | C28 | 1.387085 |
| C28 | H40 | 1.080426 |
| C29 | H43 | 1.090438 |
| C29 | H41 | 1.085984 |
| C29 | H42 | 1.089907 |
Solvation input
| CPCM Dielectric | -0.06709846Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4245.95490836 | Eh |
| Nuclear Repulsion | 3641.33089726 | Eh |
| Electronic Energy | -7887.28580563 | Eh |
| One Electron Energy | -13113.21149051 | Eh |
| Two Electron Energy | 5225.92568489 | Eh |
| Potential Energy | -8482.65133835 | Eh |
| Kinetic Energy | 4236.69642999 | Eh |
| Virial Ratio | 2.00218531 | |
| Dispersion correction | -0.036015476 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -56.59583 | 54.15741 | -2.43842 |
| y | 9.20186 | -9.60302 | -0.40116 |
| z | -11.93666 | 13.75023 | 1.81357 |
| μ [Debye] | 7.79128 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.95490836 | Eh |
| Final Single Point Energy | -4245.99092384 | |
| CPCM Dielectric | -0.06709846 | Eh |
| Nuclear Repulsion | 3641.33089726 | Eh |
| Dispersion correction | -0.036015476 | Eh |
Report data
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