GENERAL INFO
| Title: | Cyclaniliprole_CONF117_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348025 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H17Br2Cl2N5O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C21 | 1.879959 |
| Br2 | C28 | 1.857583 |
| Cl3 | C22 | 1.725950 |
| Cl4 | C29 | 1.720100 |
| O5 | C17 | 1.222425 |
| O6 | C24 | 1.216972 |
| N7 | C15 | 1.463422 |
| N7 | H42 | 1.008472 |
| N7 | C17 | 1.334507 |
| N8 | C19 | 1.403912 |
| N8 | H44 | 1.010893 |
| N8 | C24 | 1.349685 |
| N9 | N10 | 1.328791 |
| N9 | C27 | 1.416998 |
| N9 | C25 | 1.356857 |
| N10 | C28 | 1.310710 |
| N11 | C31 | 1.325064 |
| N11 | C27 | 1.313170 |
| C12 | C13 | 1.495031 |
| C12 | H33 | 1.084198 |
| C12 | C14 | 1.498031 |
| C12 | C15 | 1.511093 |
| C13 | H34 | 1.082569 |
| C13 | C14 | 1.498257 |
| C13 | H35 | 1.083818 |
| C14 | H36 | 1.084038 |
| C14 | H37 | 1.082620 |
| C15 | H38 | 1.092478 |
| C15 | C16 | 1.522886 |
| C16 | H41 | 1.088991 |
| C16 | H40 | 1.090659 |
| C16 | H39 | 1.090615 |
| C17 | C18 | 1.505643 |
| C18 | C19 | 1.396171 |
| C18 | C20 | 1.386256 |
| C19 | C21 | 1.392699 |
| C20 | H43 | 1.082024 |
| C20 | C22 | 1.385383 |
| C21 | C23 | 1.386939 |
| C22 | C23 | 1.382891 |
| C23 | H45 | 1.081609 |
| C24 | C25 | 1.476826 |
| C25 | C26 | 1.373516 |
| C26 | C28 | 1.400867 |
| C26 | H46 | 1.077954 |
| C27 | C29 | 1.390223 |
| C29 | C30 | 1.384111 |
| C30 | C32 | 1.384176 |
| C30 | H47 | 1.081617 |
| C31 | C32 | 1.385016 |
| C31 | H48 | 1.082713 |
| C32 | H49 | 1.080798 |
Solvation input
| CPCM Dielectric | -0.04423944Eh |
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 | -7303.65612611 | Eh |
| Nuclear Repulsion | 4866.62628415 | Eh |
| Electronic Energy | -12170.28241026 | Eh |
| One Electron Energy | -19813.23420562 | Eh |
| Two Electron Energy | 7642.95179536 | Eh |
| Potential Energy | -14593.56610874 | Eh |
| Kinetic Energy | 7289.90998263 | Eh |
| Virial Ratio | 2.00188564 | |
| Dispersion correction | -0.033260061 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.08403 | 5.05487 | -2.02916 |
| y | -87.35509 | 86.51369 | -0.84140 |
| z | 19.63645 | -17.87105 | 1.76540 |
| μ [Debye] | 7.16322 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65612611 | Eh |
| Final Single Point Energy | -7303.68938617 | |
| CPCM Dielectric | -0.04423944 | Eh |
| Nuclear Repulsion | 4866.62628415 | Eh |
| Dispersion correction | -0.033260061 | Eh |
Report data
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