GENERAL INFO
| Title: | Cyclaniliprole_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348021 |
| 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 | 1.878462 |
| Br2 | C28 | 1.857341 |
| Cl3 | C22 | 1.725925 |
| Cl4 | C29 | 1.716790 |
| O5 | C17 | 1.223211 |
| O6 | C24 | 1.216954 |
| N7 | C15 | 1.457080 |
| N7 | C17 | 1.333218 |
| N7 | H42 | 1.010346 |
| N8 | H44 | 1.017727 |
| N8 | C24 | 1.348103 |
| N8 | C19 | 1.405812 |
| N9 | N10 | 1.330956 |
| N9 | C27 | 1.415852 |
| N9 | C25 | 1.362785 |
| N10 | C28 | 1.309484 |
| N11 | C27 | 1.315909 |
| N11 | C31 | 1.325056 |
| C12 | C15 | 1.508555 |
| C12 | C13 | 1.495651 |
| C12 | H33 | 1.086566 |
| C12 | C14 | 1.495740 |
| C13 | H34 | 1.082682 |
| C13 | C14 | 1.499606 |
| C13 | H35 | 1.083378 |
| C14 | H37 | 1.082596 |
| C14 | H36 | 1.084005 |
| C15 | H38 | 1.092450 |
| C15 | C16 | 1.521138 |
| C16 | H41 | 1.089918 |
| C16 | H40 | 1.090649 |
| C16 | H39 | 1.092522 |
| C17 | C18 | 1.503577 |
| C18 | C19 | 1.395800 |
| C18 | C20 | 1.385119 |
| C19 | C21 | 1.391299 |
| C20 | H43 | 1.082280 |
| C20 | C22 | 1.385419 |
| C21 | C23 | 1.387498 |
| C22 | C23 | 1.383431 |
| C23 | H45 | 1.081512 |
| C24 | C25 | 1.483602 |
| C25 | C26 | 1.372293 |
| C26 | C28 | 1.399782 |
| C26 | H46 | 1.077231 |
| C27 | C29 | 1.389237 |
| C29 | C30 | 1.385243 |
| C30 | C32 | 1.383090 |
| C30 | H47 | 1.081626 |
| C31 | C32 | 1.384938 |
| C31 | H48 | 1.082322 |
| C32 | H49 | 1.080788 |
Solvation input
| CPCM Dielectric | -0.03598843Eh |
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 | -7303.65650861 | Eh |
| Nuclear Repulsion | 4866.03590248 | Eh |
| Electronic Energy | -12169.69241109 | Eh |
| One Electron Energy | -19811.77410539 | Eh |
| Two Electron Energy | 7642.08169430 | Eh |
| Potential Energy | -14593.58471617 | Eh |
| Kinetic Energy | 7289.92820757 | Eh |
| Virial Ratio | 2.00188319 | |
| Dispersion correction | -0.034142547 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.93084 | 4.70444 | -1.22640 |
| y | -53.01997 | 52.61156 | -0.40841 |
| z | -76.08458 | 73.83558 | -2.24900 |
| μ [Debye] | 6.59344 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65650861 | Eh |
| Final Single Point Energy | -7303.69065115 | |
| CPCM Dielectric | -0.03598843 | Eh |
| Nuclear Repulsion | 4866.03590248 | Eh |
| Dispersion correction | -0.034142547 | Eh |
Report data
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