GENERAL INFO
| Title: | Cyclaniliprole_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348013 |
| 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 | 1.881102 |
| Br2 | C28 | 1.857656 |
| Cl3 | C22 | 1.726042 |
| Cl4 | C29 | 1.718489 |
| O5 | C17 | 1.222333 |
| O6 | C24 | 1.217342 |
| N7 | C17 | 1.336601 |
| N7 | H42 | 1.010294 |
| N7 | C15 | 1.458235 |
| N8 | C19 | 1.403080 |
| N8 | C24 | 1.350232 |
| N8 | H44 | 1.010509 |
| N9 | C25 | 1.357749 |
| N9 | N10 | 1.326266 |
| N9 | C27 | 1.419472 |
| N10 | C28 | 1.311771 |
| N11 | C27 | 1.312282 |
| N11 | C31 | 1.326483 |
| C12 | H33 | 1.085071 |
| C12 | C13 | 1.495551 |
| C12 | C14 | 1.496771 |
| C12 | C15 | 1.516332 |
| C13 | H35 | 1.082672 |
| C13 | H34 | 1.083077 |
| C13 | C14 | 1.499404 |
| C14 | H37 | 1.082692 |
| C14 | H36 | 1.083030 |
| C15 | H38 | 1.090991 |
| C15 | C16 | 1.520664 |
| C16 | H39 | 1.091489 |
| C16 | H40 | 1.090015 |
| C16 | H41 | 1.089281 |
| C17 | C18 | 1.504272 |
| C18 | C19 | 1.398403 |
| C18 | C20 | 1.386640 |
| C19 | C21 | 1.393492 |
| C20 | H43 | 1.081980 |
| C20 | C22 | 1.384986 |
| C21 | C23 | 1.386812 |
| C22 | C23 | 1.382325 |
| C23 | H45 | 1.081586 |
| C24 | C25 | 1.475060 |
| C25 | C26 | 1.375424 |
| C26 | C28 | 1.399089 |
| C26 | H46 | 1.077897 |
| C27 | C29 | 1.389101 |
| C29 | C30 | 1.383140 |
| C30 | H47 | 1.081444 |
| C30 | C32 | 1.384688 |
| C31 | H48 | 1.082780 |
| C31 | C32 | 1.385215 |
| C32 | H49 | 1.080946 |
Solvation input
| CPCM Dielectric | -0.04453323Eh |
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 | -7303.65639865 | Eh |
| Nuclear Repulsion | 4832.96895377 | Eh |
| Electronic Energy | -12136.62535242 | Eh |
| One Electron Energy | -19745.62797860 | Eh |
| Two Electron Energy | 7609.00262617 | Eh |
| Potential Energy | -14593.56513063 | Eh |
| Kinetic Energy | 7289.90873198 | Eh |
| Virial Ratio | 2.00188585 | |
| Dispersion correction | -0.033086275 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.41865 | -7.38050 | -0.96185 |
| y | -101.63242 | 100.23443 | -1.39798 |
| z | -20.36164 | 18.03133 | -2.33031 |
| μ [Debye] | 7.32719 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65639865 | Eh |
| Final Single Point Energy | -7303.68948493 | |
| CPCM Dielectric | -0.04453323 | Eh |
| Nuclear Repulsion | 4832.96895377 | Eh |
| Dispersion correction | -0.033086275 | Eh |
Report data
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