GENERAL INFO
| Title: | Cyantraniliprole_CONF63_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348057 |
| 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 | 1.856325 |
| Cl2 | C24 | 1.721223 |
| O3 | C16 | 1.219662 |
| O4 | C20 | 1.227471 |
| N5 | C11 | 1.402156 |
| N5 | H30 | 1.012193 |
| N5 | C16 | 1.348138 |
| N6 | N7 | 1.329346 |
| N6 | C22 | 1.417153 |
| N6 | C14 | 1.356156 |
| N7 | C23 | 1.311917 |
| N8 | C29 | 1.444612 |
| N8 | C20 | 1.333438 |
| N8 | H37 | 1.007773 |
| N9 | C27 | 1.326398 |
| N9 | C22 | 1.313939 |
| N10 | C26 | 1.153731 |
| C11 | C12 | 1.400116 |
| C11 | C13 | 1.399895 |
| C12 | C15 | 1.386224 |
| C12 | C19 | 1.497606 |
| C13 | C20 | 1.498950 |
| C13 | C17 | 1.385550 |
| C14 | C16 | 1.474843 |
| C14 | C21 | 1.372633 |
| C15 | H31 | 1.082096 |
| C15 | C18 | 1.390687 |
| C17 | C18 | 1.390122 |
| C17 | H32 | 1.081579 |
| C18 | C26 | 1.424794 |
| C19 | H34 | 1.091082 |
| C19 | H35 | 1.091974 |
| C19 | H33 | 1.087922 |
| C21 | H36 | 1.077506 |
| C21 | C23 | 1.400802 |
| C22 | C24 | 1.389688 |
| C24 | C25 | 1.383547 |
| C25 | H38 | 1.081311 |
| C25 | C28 | 1.383704 |
| C27 | H39 | 1.081867 |
| C27 | C28 | 1.384478 |
| C28 | H40 | 1.080468 |
| C29 | H42 | 1.090631 |
| C29 | H43 | 1.088421 |
| C29 | H41 | 1.085287 |
Solvation input
| CPCM Dielectric | -0.06923165Eh |
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 | -4245.96584707 | Eh |
| Nuclear Repulsion | 3347.33683018 | Eh |
| Electronic Energy | -7593.30267724 | Eh |
| One Electron Energy | -12527.63041182 | Eh |
| Two Electron Energy | 4934.32773457 | Eh |
| Potential Energy | -8482.67248261 | Eh |
| Kinetic Energy | 4236.70663554 | Eh |
| Virial Ratio | 2.00218547 | |
| Dispersion correction | -0.024792103 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -50.15511 | 48.31325 | -1.84186 |
| y | -43.50891 | 43.39169 | -0.11721 |
| z | -20.94947 | 22.63278 | 1.68331 |
| μ [Debye] | 6.34927 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.96584707 | Eh |
| Final Single Point Energy | -4245.99063917 | |
| CPCM Dielectric | -0.06923165 | Eh |
| Nuclear Repulsion | 3347.33683018 | Eh |
| Dispersion correction | -0.024792103 | Eh |
Report data
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