GENERAL INFO
| Title: | Cyclaniliprole_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348011 |
| 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 | 1.876744 |
| Br2 | C28 | 1.857405 |
| Cl3 | C22 | 1.726384 |
| Cl4 | C29 | 1.717705 |
| O5 | C17 | 1.225924 |
| O6 | C24 | 1.213106 |
| N7 | C17 | 1.333363 |
| N7 | H42 | 1.010237 |
| N7 | C15 | 1.457323 |
| N8 | C19 | 1.404201 |
| N8 | C24 | 1.356075 |
| N8 | H44 | 1.011168 |
| N9 | C25 | 1.356506 |
| N9 | C27 | 1.415815 |
| N9 | N10 | 1.328591 |
| N10 | C28 | 1.310508 |
| N11 | C27 | 1.313785 |
| N11 | C31 | 1.324104 |
| C12 | H33 | 1.086757 |
| C12 | C14 | 1.496932 |
| C12 | C13 | 1.495951 |
| C12 | C15 | 1.509710 |
| C13 | H35 | 1.083294 |
| C13 | C14 | 1.498451 |
| C13 | H34 | 1.082132 |
| C14 | H36 | 1.083848 |
| C14 | H37 | 1.082621 |
| C15 | C16 | 1.520433 |
| C15 | H38 | 1.091418 |
| C16 | H41 | 1.089984 |
| C16 | H39 | 1.092111 |
| C16 | H40 | 1.090462 |
| C17 | C18 | 1.500589 |
| C18 | C19 | 1.398317 |
| C18 | C20 | 1.385718 |
| C19 | C21 | 1.392614 |
| C20 | H43 | 1.082011 |
| C20 | C22 | 1.384351 |
| C21 | C23 | 1.387918 |
| C22 | C23 | 1.383044 |
| C23 | H45 | 1.081572 |
| C24 | C25 | 1.478744 |
| C25 | C26 | 1.374263 |
| C26 | H46 | 1.077780 |
| C26 | C28 | 1.400791 |
| C27 | C29 | 1.389017 |
| C29 | C30 | 1.385246 |
| C30 | H47 | 1.081509 |
| C30 | C32 | 1.383242 |
| C31 | C32 | 1.385704 |
| C31 | H48 | 1.082548 |
| C32 | H49 | 1.080853 |
Solvation input
| CPCM Dielectric | -0.04122706Eh |
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 | -7303.65956169 | Eh |
| Nuclear Repulsion | 4781.99467813 | Eh |
| Electronic Energy | -12085.65423982 | Eh |
| One Electron Energy | -19643.89047210 | Eh |
| Two Electron Energy | 7558.23623228 | Eh |
| Potential Energy | -14593.58719744 | Eh |
| Kinetic Energy | 7289.92763575 | Eh |
| Virial Ratio | 2.00188368 | |
| Dispersion correction | -0.030644619 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.08194 | -0.80159 | -0.71965 |
| y | -55.83995 | 54.95522 | -0.88473 |
| z | -76.72942 | 73.68802 | -3.04140 |
| μ [Debye] | 8.25625 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65956169 | Eh |
| Final Single Point Energy | -7303.69020631 | |
| CPCM Dielectric | -0.04122706 | Eh |
| Nuclear Repulsion | 4781.99467813 | Eh |
| Dispersion correction | -0.030644619 | Eh |
Report data
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