GENERAL INFO
| Title: | Cyclaniliprole_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348016 |
| 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 | 1.881760 |
| Br2 | C28 | 1.857714 |
| Cl3 | C22 | 1.725979 |
| Cl4 | C29 | 1.718740 |
| O5 | C17 | 1.222220 |
| O6 | C24 | 1.216815 |
| N7 | C15 | 1.457453 |
| N7 | H42 | 1.010384 |
| N7 | C17 | 1.337396 |
| N8 | H44 | 1.010119 |
| N8 | C24 | 1.352081 |
| N8 | C19 | 1.402004 |
| N9 | C25 | 1.357244 |
| N9 | N10 | 1.325902 |
| N9 | C27 | 1.418443 |
| N10 | C28 | 1.311829 |
| N11 | C27 | 1.312663 |
| N11 | C31 | 1.324741 |
| C12 | C13 | 1.494534 |
| C12 | H33 | 1.084568 |
| C12 | C14 | 1.496877 |
| C12 | C15 | 1.515741 |
| C13 | H35 | 1.082885 |
| C13 | H34 | 1.083049 |
| C13 | C14 | 1.500028 |
| C14 | H37 | 1.083046 |
| C14 | H36 | 1.083353 |
| C15 | H38 | 1.090842 |
| C15 | C16 | 1.520757 |
| C16 | H39 | 1.091526 |
| C16 | H41 | 1.089460 |
| C16 | H40 | 1.090097 |
| C17 | C18 | 1.504206 |
| C18 | C19 | 1.398930 |
| C18 | C20 | 1.387184 |
| C19 | C21 | 1.394788 |
| C20 | H43 | 1.081940 |
| C20 | C22 | 1.384260 |
| C21 | C23 | 1.386343 |
| C22 | C23 | 1.381991 |
| C23 | H45 | 1.081531 |
| C24 | C25 | 1.476563 |
| C25 | C26 | 1.376357 |
| C26 | H46 | 1.078055 |
| C26 | C28 | 1.398804 |
| C27 | C29 | 1.388280 |
| C29 | C30 | 1.384806 |
| C30 | C32 | 1.383959 |
| C30 | H47 | 1.081761 |
| C31 | C32 | 1.386321 |
| C31 | H48 | 1.082861 |
| C32 | H49 | 1.080985 |
Solvation input
| CPCM Dielectric | -0.04392129Eh |
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 | -7303.65601061 | Eh |
| Nuclear Repulsion | 4815.59040920 | Eh |
| Electronic Energy | -12119.24641981 | Eh |
| One Electron Energy | -19710.89251704 | Eh |
| Two Electron Energy | 7591.64609723 | Eh |
| Potential Energy | -14593.55462752 | Eh |
| Kinetic Energy | 7289.89861691 | Eh |
| Virial Ratio | 2.00188719 | |
| Dispersion correction | -0.033350156 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.92456 | -7.73449 | -0.80992 |
| y | -98.65449 | 96.82811 | -1.82638 |
| z | -28.73472 | 26.79707 | -1.93766 |
| μ [Debye] | 7.07431 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65601061 | Eh |
| Final Single Point Energy | -7303.68936076 | |
| CPCM Dielectric | -0.04392129 | Eh |
| Nuclear Repulsion | 4815.5904092 | Eh |
| Dispersion correction | -0.033350156 | Eh |
Report data
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