GENERAL INFO
| Title: | Flucycloxuron_E_CONF103_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344061 |
| 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 | 1.731639 |
| F2 | C30 | 1.333934 |
| F3 | C31 | 1.336288 |
| O4 | N7 | 1.365782 |
| O4 | C20 | 1.423102 |
| O5 | C27 | 1.214266 |
| O6 | C29 | 1.215394 |
| N7 | C13 | 1.272035 |
| N8 | C27 | 1.346249 |
| N8 | C24 | 1.397955 |
| N8 | H50 | 1.015728 |
| N9 | C27 | 1.405802 |
| N9 | H51 | 1.012313 |
| N9 | C29 | 1.360191 |
| C10 | C13 | 1.486813 |
| C10 | H35 | 1.082503 |
| C10 | C12 | 1.505744 |
| C10 | C11 | 1.506115 |
| C11 | C12 | 1.486591 |
| C11 | H36 | 1.082764 |
| C11 | H37 | 1.082578 |
| C12 | H39 | 1.082695 |
| C12 | H38 | 1.082525 |
| C13 | C14 | 1.481886 |
| C14 | C16 | 1.394103 |
| C14 | C15 | 1.392936 |
| C15 | C17 | 1.385970 |
| C15 | H40 | 1.082953 |
| C16 | H41 | 1.081361 |
| C16 | C18 | 1.384807 |
| C17 | H42 | 1.081641 |
| C17 | C19 | 1.385112 |
| C18 | H43 | 1.081608 |
| C18 | C19 | 1.386188 |
| C20 | H44 | 1.094258 |
| C20 | C21 | 1.499597 |
| C20 | H45 | 1.090880 |
| C21 | C23 | 1.391550 |
| C21 | C22 | 1.389326 |
| C22 | C25 | 1.387741 |
| C22 | H46 | 1.084019 |
| C23 | H47 | 1.082924 |
| C23 | C26 | 1.381696 |
| C24 | C25 | 1.394770 |
| C24 | C26 | 1.396982 |
| C25 | H48 | 1.077346 |
| C26 | H49 | 1.083949 |
| C28 | C29 | 1.491511 |
| C28 | C30 | 1.389693 |
| C28 | C31 | 1.388085 |
| C30 | C32 | 1.378095 |
| C31 | C33 | 1.378901 |
| C32 | H52 | 1.081612 |
| C32 | C34 | 1.387278 |
| C33 | C34 | 1.386385 |
| C33 | H53 | 1.081649 |
| C34 | H54 | 1.081366 |
Solvation input
| CPCM Dielectric | -0.03926388Eh |
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 | -2014.66421384 | Eh |
| Nuclear Repulsion | 3315.77166942 | Eh |
| Electronic Energy | -5330.43588326 | Eh |
| One Electron Energy | -9351.48445073 | Eh |
| Two Electron Energy | 4021.04856747 | Eh |
| Potential Energy | -4022.32105990 | Eh |
| Kinetic Energy | 2007.65684607 | Eh |
| Virial Ratio | 2.00349032 | |
| Dispersion correction | -0.025314650 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.88109 | 19.47461 | 2.59352 |
| y | -8.02385 | 6.75428 | -1.26957 |
| z | -17.66457 | 17.47808 | -0.18649 |
| μ [Debye] | 7.35494 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66421384 | Eh |
| Final Single Point Energy | -2014.68952849 | |
| CPCM Dielectric | -0.03926388 | Eh |
| Nuclear Repulsion | 3315.77166942 | Eh |
| Dispersion correction | -0.025314650 | Eh |
Report data
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