GENERAL INFO
| Title: | Flucycloxuron_E_CONF330_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343984 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H20ClF2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.732390 |
| F2 | C30 | 1.335661 |
| F3 | C31 | 1.333620 |
| O4 | C20 | 1.422089 |
| O4 | N7 | 1.368792 |
| O5 | C27 | 1.214372 |
| O6 | C29 | 1.215235 |
| N7 | C13 | 1.272079 |
| N8 | C24 | 1.399668 |
| N8 | H50 | 1.015762 |
| N8 | C27 | 1.346486 |
| N9 | H51 | 1.013169 |
| N9 | C27 | 1.405276 |
| N9 | C29 | 1.359220 |
| C10 | H35 | 1.083621 |
| C10 | C12 | 1.505650 |
| C10 | C11 | 1.505260 |
| C10 | C13 | 1.476125 |
| C11 | H36 | 1.082533 |
| C11 | H37 | 1.082180 |
| C11 | C12 | 1.488022 |
| C12 | H39 | 1.082949 |
| C12 | H38 | 1.082218 |
| C13 | C14 | 1.484092 |
| C14 | C15 | 1.390342 |
| C14 | C16 | 1.391246 |
| C15 | H40 | 1.082626 |
| C15 | C17 | 1.386831 |
| C16 | H41 | 1.082657 |
| C16 | C18 | 1.385731 |
| C17 | H42 | 1.081563 |
| C17 | C19 | 1.385255 |
| C18 | C19 | 1.385990 |
| C18 | H43 | 1.081573 |
| C20 | C21 | 1.499806 |
| C20 | H45 | 1.094020 |
| C20 | H44 | 1.091004 |
| C21 | C22 | 1.389305 |
| C21 | C23 | 1.391943 |
| C22 | C25 | 1.387311 |
| C22 | H46 | 1.083133 |
| C23 | H47 | 1.083629 |
| C23 | C26 | 1.382186 |
| C24 | C26 | 1.396200 |
| C24 | C25 | 1.393790 |
| C25 | H48 | 1.077799 |
| C26 | H49 | 1.083743 |
| C28 | C31 | 1.387330 |
| C28 | C29 | 1.491923 |
| C28 | C30 | 1.386327 |
| C30 | C32 | 1.379005 |
| C31 | C33 | 1.378108 |
| C32 | C34 | 1.386549 |
| C32 | H52 | 1.081429 |
| C33 | C34 | 1.387347 |
| C33 | H53 | 1.081498 |
| C34 | H54 | 1.081345 |
Solvation input
| CPCM Dielectric | -0.04198377Eh |
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 | -2014.66575027 | Eh |
| Nuclear Repulsion | 3288.57072745 | Eh |
| Electronic Energy | -5303.23647772 | Eh |
| One Electron Energy | -9297.26661395 | Eh |
| Two Electron Energy | 3994.03013623 | Eh |
| Potential Energy | -4022.34137702 | Eh |
| Kinetic Energy | 2007.67562675 | Eh |
| Virial Ratio | 2.00348170 | |
| Dispersion correction | -0.025227414 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.63968 | 26.95684 | 2.31716 |
| y | -2.12102 | 1.64701 | -0.47400 |
| z | 12.36847 | -11.68458 | 0.68388 |
| μ [Debye] | 6.25799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66575027 | Eh |
| Final Single Point Energy | -2014.69097769 | |
| CPCM Dielectric | -0.04198377 | Eh |
| Nuclear Repulsion | 3288.57072745 | Eh |
| Dispersion correction | -0.025227414 | Eh |
Report data
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