GENERAL INFO
| Title: | Flucycloxuron_Z_CONF217_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343774 |
| 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 | 1.732343 |
| F2 | C30 | 1.334398 |
| F3 | C31 | 1.336681 |
| O4 | N7 | 1.362730 |
| O4 | C20 | 1.425647 |
| O5 | C27 | 1.213919 |
| O6 | C29 | 1.214366 |
| N7 | C13 | 1.274413 |
| N8 | H50 | 1.014861 |
| N8 | C27 | 1.347840 |
| N8 | C24 | 1.401102 |
| N9 | H51 | 1.012491 |
| N9 | C27 | 1.404677 |
| N9 | C29 | 1.359251 |
| C10 | C13 | 1.487448 |
| C10 | C11 | 1.496694 |
| C10 | H35 | 1.086053 |
| C10 | C12 | 1.502513 |
| C11 | H37 | 1.082449 |
| C11 | C12 | 1.493230 |
| C11 | H36 | 1.083091 |
| C12 | H39 | 1.082987 |
| C12 | H38 | 1.082427 |
| C13 | C14 | 1.477657 |
| C14 | C16 | 1.393472 |
| C14 | C15 | 1.395764 |
| C15 | C17 | 1.384015 |
| C15 | H40 | 1.082236 |
| C16 | H41 | 1.082247 |
| C16 | C18 | 1.385972 |
| C17 | H42 | 1.081851 |
| C17 | C19 | 1.386499 |
| C18 | H43 | 1.081737 |
| C18 | C19 | 1.385525 |
| C20 | C21 | 1.499746 |
| C20 | H44 | 1.094388 |
| C20 | H45 | 1.091173 |
| C21 | C23 | 1.387201 |
| C21 | C22 | 1.392710 |
| C22 | C25 | 1.381834 |
| C22 | H46 | 1.083944 |
| C23 | C26 | 1.387972 |
| C23 | H47 | 1.083456 |
| C24 | C26 | 1.392280 |
| C24 | C25 | 1.397150 |
| C25 | H48 | 1.083843 |
| C26 | H49 | 1.078166 |
| C28 | C30 | 1.387838 |
| C28 | C31 | 1.386042 |
| C28 | C29 | 1.493280 |
| C30 | C32 | 1.377924 |
| C31 | C33 | 1.379519 |
| C32 | H52 | 1.081674 |
| C32 | C34 | 1.387599 |
| C33 | H53 | 1.081563 |
| C33 | C34 | 1.386895 |
| C34 | H54 | 1.081408 |
Solvation input
| CPCM Dielectric | -0.04033775Eh |
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 | -2014.66379739 | Eh |
| Nuclear Repulsion | 3401.07285977 | Eh |
| Electronic Energy | -5415.73665716 | Eh |
| One Electron Energy | -9522.25720207 | Eh |
| Two Electron Energy | 4106.52054491 | Eh |
| Potential Energy | -4022.32626617 | Eh |
| Kinetic Energy | 2007.66246878 | Eh |
| Virial Ratio | 2.00348730 | |
| Dispersion correction | -0.026605959 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.35103 | -26.09746 | -1.74642 |
| y | -20.53582 | 20.86128 | 0.32545 |
| z | 9.37641 | -7.88302 | 1.49339 |
| μ [Debye] | 5.89901 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66379739 | Eh |
| Final Single Point Energy | -2014.69040335 | |
| CPCM Dielectric | -0.04033775 | Eh |
| Nuclear Repulsion | 3401.07285977 | Eh |
| Dispersion correction | -0.026605959 | Eh |
Report data
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