GENERAL INFO
| Title: | Cyclaniliprole_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348020 |
| 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 | 1.878702 |
| Br2 | C28 | 1.857239 |
| Cl3 | C22 | 1.725920 |
| Cl4 | C29 | 1.716205 |
| O5 | C17 | 1.223925 |
| O6 | C24 | 1.217282 |
| N7 | C15 | 1.459670 |
| N7 | H42 | 1.009339 |
| N7 | C17 | 1.333444 |
| N8 | C19 | 1.403986 |
| N8 | H44 | 1.017842 |
| N8 | C24 | 1.348296 |
| N9 | C25 | 1.363160 |
| N9 | C27 | 1.414524 |
| N9 | N10 | 1.330686 |
| N10 | C28 | 1.309332 |
| N11 | C27 | 1.315618 |
| N11 | C31 | 1.324948 |
| C12 | C15 | 1.506529 |
| C12 | C13 | 1.496785 |
| C12 | C14 | 1.495038 |
| C12 | H33 | 1.086830 |
| C13 | H35 | 1.083359 |
| C13 | H34 | 1.082495 |
| C13 | C14 | 1.497540 |
| C14 | H36 | 1.083498 |
| C14 | H37 | 1.082598 |
| C15 | H38 | 1.094919 |
| C15 | C16 | 1.521933 |
| C16 | H40 | 1.090159 |
| C16 | H39 | 1.091313 |
| C16 | H41 | 1.090759 |
| C17 | C18 | 1.502607 |
| C18 | C20 | 1.385411 |
| C18 | C19 | 1.397355 |
| C19 | C21 | 1.391601 |
| C20 | C22 | 1.385449 |
| C20 | H43 | 1.082013 |
| C21 | C23 | 1.387613 |
| C22 | C23 | 1.382572 |
| C23 | H45 | 1.081531 |
| C24 | C25 | 1.483443 |
| C25 | C26 | 1.371920 |
| C26 | C28 | 1.400123 |
| C26 | H46 | 1.077176 |
| C27 | C29 | 1.389803 |
| C29 | C30 | 1.385103 |
| C30 | H47 | 1.081428 |
| C30 | C32 | 1.382933 |
| C31 | H48 | 1.081918 |
| C31 | C32 | 1.384160 |
| C32 | H49 | 1.080634 |
Solvation input
| CPCM Dielectric | -0.03561989Eh |
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 | -7303.65663305 | Eh |
| Nuclear Repulsion | 4870.72905872 | Eh |
| Electronic Energy | -12174.38569177 | Eh |
| One Electron Energy | -19821.46868242 | Eh |
| Two Electron Energy | 7647.08299065 | Eh |
| Potential Energy | -14593.59605202 | Eh |
| Kinetic Energy | 7289.93941897 | Eh |
| Virial Ratio | 2.00188166 | |
| Dispersion correction | -0.033735170 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.69322 | 16.84129 | -1.85194 |
| y | -82.66616 | 81.17259 | -1.49357 |
| z | 14.02640 | -12.81381 | 1.21259 |
| μ [Debye] | 6.78751 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65663305 | Eh |
| Final Single Point Energy | -7303.69036822 | |
| CPCM Dielectric | -0.03561989 | Eh |
| Nuclear Repulsion | 4870.72905872 | Eh |
| Dispersion correction | -0.033735170 | Eh |
Report data
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