GENERAL INFO
| Title: | Cyclaniliprole_CONF125_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348024 |
| 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 | 1.876858 |
| Br2 | C28 | 1.857554 |
| Cl3 | C22 | 1.726021 |
| Cl4 | C29 | 1.717770 |
| O5 | C17 | 1.224188 |
| O6 | C24 | 1.213542 |
| N7 | C17 | 1.336749 |
| N7 | C15 | 1.451392 |
| N7 | H42 | 1.009947 |
| N8 | C24 | 1.354521 |
| N8 | H44 | 1.010971 |
| N8 | C19 | 1.403272 |
| N9 | C25 | 1.356226 |
| N9 | N10 | 1.328353 |
| N9 | C27 | 1.415029 |
| N10 | C28 | 1.310569 |
| N11 | C31 | 1.324447 |
| N11 | C27 | 1.313727 |
| C12 | H33 | 1.085493 |
| C12 | C14 | 1.493277 |
| C12 | C13 | 1.497403 |
| C12 | C15 | 1.517150 |
| C13 | H34 | 1.082762 |
| C13 | C14 | 1.500434 |
| C13 | H35 | 1.084097 |
| C14 | H37 | 1.082674 |
| C14 | H36 | 1.082822 |
| C15 | H38 | 1.091030 |
| C15 | C16 | 1.521517 |
| C16 | H40 | 1.090598 |
| C16 | H41 | 1.090258 |
| C16 | H39 | 1.092215 |
| C17 | C18 | 1.501502 |
| C18 | C20 | 1.387519 |
| C18 | C19 | 1.398371 |
| C19 | C21 | 1.394548 |
| C20 | C22 | 1.383848 |
| C20 | H43 | 1.082087 |
| C21 | C23 | 1.386901 |
| C22 | C23 | 1.383006 |
| C23 | H45 | 1.081702 |
| C24 | C25 | 1.478704 |
| C25 | C26 | 1.374388 |
| C26 | C28 | 1.401126 |
| C26 | H46 | 1.077741 |
| C27 | C29 | 1.389507 |
| C29 | C30 | 1.385327 |
| C30 | H47 | 1.081561 |
| C30 | C32 | 1.383622 |
| C31 | C32 | 1.385965 |
| C31 | H48 | 1.082964 |
| C32 | H49 | 1.080928 |
Solvation input
| CPCM Dielectric | -0.04223777Eh |
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 | -7303.65863514 | Eh |
| Nuclear Repulsion | 4779.80233939 | Eh |
| Electronic Energy | -12083.46097454 | Eh |
| One Electron Energy | -19639.43198886 | Eh |
| Two Electron Energy | 7555.97101433 | Eh |
| Potential Energy | -14593.56904437 | Eh |
| Kinetic Energy | 7289.91040922 | Eh |
| Virial Ratio | 2.00188593 | |
| Dispersion correction | -0.031086132 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.34542 | 3.51497 | -0.83045 |
| y | -83.90562 | 81.85181 | -2.05381 |
| z | -58.45621 | 55.99472 | -2.46149 |
| μ [Debye] | 8.41743 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65863514 | Eh |
| Final Single Point Energy | -7303.68972128 | |
| CPCM Dielectric | -0.04223777 | Eh |
| Nuclear Repulsion | 4779.80233939 | Eh |
| Dispersion correction | -0.031086132 | Eh |
Report data
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