GENERAL INFO
| Title: | carfentrazone-ethyl_CONF223_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364483 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14Cl2F3N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.783683 |
| Cl2 | C18 | 1.729696 |
| F3 | C20 | 1.331691 |
| F4 | C22 | 1.349328 |
| F5 | C22 | 1.351608 |
| O6 | C25 | 1.439644 |
| O6 | C24 | 1.318502 |
| O7 | C17 | 1.210958 |
| O8 | C24 | 1.200852 |
| N9 | C17 | 1.363133 |
| N9 | N11 | 1.365427 |
| N9 | C14 | 1.400956 |
| N10 | C22 | 1.413962 |
| N10 | C17 | 1.388156 |
| N10 | C19 | 1.383293 |
| N11 | C19 | 1.282569 |
| C12 | C18 | 1.393209 |
| C12 | C13 | 1.503693 |
| C12 | C15 | 1.389210 |
| C13 | H28 | 1.088961 |
| C13 | H27 | 1.090494 |
| C13 | C16 | 1.535103 |
| C14 | C15 | 1.384972 |
| C14 | C20 | 1.386918 |
| C15 | H29 | 1.083344 |
| C16 | H30 | 1.090135 |
| C16 | C24 | 1.518913 |
| C18 | C21 | 1.385903 |
| C19 | C23 | 1.478280 |
| C20 | C21 | 1.376675 |
| C21 | H31 | 1.081797 |
| C22 | H32 | 1.088723 |
| C23 | H35 | 1.089629 |
| C23 | H33 | 1.087297 |
| C23 | H34 | 1.089624 |
| C25 | H37 | 1.091797 |
| C25 | C26 | 1.506848 |
| C25 | H36 | 1.092013 |
| C26 | H39 | 1.090312 |
| C26 | H40 | 1.090892 |
| C26 | H38 | 1.090042 |
Solvation input
| CPCM Dielectric | -0.03627275Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.11655527 | Eh |
| Nuclear Repulsion | 2813.14671839 | Eh |
| Electronic Energy | -5003.26327366 | Eh |
| One Electron Energy | -8608.03034408 | Eh |
| Two Electron Energy | 3604.76707042 | Eh |
| Potential Energy | -4374.03820847 | Eh |
| Kinetic Energy | 2183.92165320 | Eh |
| Virial Ratio | 2.00283660 | |
| Dispersion correction | -0.023821286 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.54701 | 1.81556 | 2.36256 |
| y | 7.14985 | -7.55590 | -0.40605 |
| z | 0.16769 | 0.30508 | 0.47277 |
| μ [Debye] | 6.21057 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11655527 | Eh |
| Final Single Point Energy | -2190.14037656 | |
| CPCM Dielectric | -0.03627275 | Eh |
| Nuclear Repulsion | 2813.14671839 | Eh |
| Dispersion correction | -0.023821286 | Eh |
Report data
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