GENERAL INFO
| Title: | Flucycloxuron_E_CONF251_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344020 |
| 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 | 1.732536 |
| F2 | C30 | 1.334674 |
| F3 | C31 | 1.336162 |
| O4 | N7 | 1.372778 |
| O4 | C20 | 1.413278 |
| O5 | C27 | 1.214621 |
| O6 | C29 | 1.215709 |
| N7 | C13 | 1.271983 |
| N8 | H50 | 1.015639 |
| N8 | C24 | 1.399098 |
| N8 | C27 | 1.345412 |
| N9 | C29 | 1.359317 |
| N9 | H51 | 1.012652 |
| N9 | C27 | 1.406362 |
| C10 | C13 | 1.475862 |
| C10 | C12 | 1.505660 |
| C10 | C11 | 1.505805 |
| C10 | H35 | 1.083645 |
| C11 | C12 | 1.487678 |
| C11 | H37 | 1.082254 |
| C11 | H36 | 1.082710 |
| C12 | H38 | 1.082199 |
| C12 | H39 | 1.082766 |
| C13 | C14 | 1.484603 |
| C14 | C15 | 1.390314 |
| C14 | C16 | 1.391171 |
| C15 | H40 | 1.082696 |
| C15 | C17 | 1.386770 |
| C16 | H41 | 1.082893 |
| C16 | C18 | 1.386183 |
| C17 | H42 | 1.081681 |
| C17 | C19 | 1.385752 |
| C18 | H43 | 1.081638 |
| C18 | C19 | 1.385971 |
| C20 | H44 | 1.092699 |
| C20 | C21 | 1.503057 |
| C20 | H45 | 1.094996 |
| C21 | C22 | 1.389974 |
| C21 | C23 | 1.389568 |
| C22 | C25 | 1.386417 |
| C22 | H46 | 1.083523 |
| C23 | H47 | 1.083770 |
| C23 | C26 | 1.383488 |
| C24 | C25 | 1.395257 |
| C24 | C26 | 1.395627 |
| C25 | H48 | 1.077451 |
| C26 | H49 | 1.084137 |
| C28 | C29 | 1.491721 |
| C28 | C30 | 1.389103 |
| C28 | C31 | 1.387644 |
| C30 | C32 | 1.378075 |
| C31 | C33 | 1.379028 |
| C32 | H52 | 1.081607 |
| C32 | C34 | 1.387504 |
| C33 | C34 | 1.386272 |
| C33 | H53 | 1.081674 |
| C34 | H54 | 1.081374 |
Solvation input
| CPCM Dielectric | -0.04186482Eh |
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 | -2014.66595517 | Eh |
| Nuclear Repulsion | 3304.16960921 | Eh |
| Electronic Energy | -5318.83556439 | Eh |
| One Electron Energy | -9328.35451042 | Eh |
| Two Electron Energy | 4009.51894603 | Eh |
| Potential Energy | -4022.32127621 | Eh |
| Kinetic Energy | 2007.65532104 | Eh |
| Virial Ratio | 2.00349195 | |
| Dispersion correction | -0.025818141 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.62419 | 25.90990 | 2.28572 |
| y | -7.12492 | 6.30131 | -0.82361 |
| z | 11.35583 | -10.31678 | 1.03905 |
| μ [Debye] | 6.71653 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66595517 | Eh |
| Final Single Point Energy | -2014.69177331 | |
| CPCM Dielectric | -0.04186482 | Eh |
| Nuclear Repulsion | 3304.16960921 | Eh |
| Dispersion correction | -0.025818141 | Eh |
Report data
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