GENERAL INFO
| Title: | Flucycloxuron_E_CONF277_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344007 |
| 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 | 1.732681 |
| F2 | C30 | 1.334620 |
| F3 | C31 | 1.335987 |
| O4 | N7 | 1.368081 |
| O4 | C20 | 1.421973 |
| O5 | C27 | 1.214269 |
| O6 | C29 | 1.215067 |
| N7 | C13 | 1.272193 |
| N8 | C27 | 1.346154 |
| N8 | C24 | 1.399220 |
| N8 | H50 | 1.015455 |
| N9 | H51 | 1.012537 |
| N9 | C27 | 1.405399 |
| N9 | C29 | 1.359355 |
| C10 | C13 | 1.476421 |
| C10 | C12 | 1.505673 |
| C10 | H35 | 1.083686 |
| C10 | C11 | 1.505598 |
| C11 | H37 | 1.082254 |
| C11 | H36 | 1.082863 |
| C11 | C12 | 1.488236 |
| C12 | H38 | 1.082291 |
| C12 | H39 | 1.082593 |
| C13 | C14 | 1.483984 |
| C14 | C15 | 1.390599 |
| C14 | C16 | 1.391002 |
| C15 | C17 | 1.386646 |
| C15 | H40 | 1.082649 |
| C16 | H41 | 1.082811 |
| C16 | C18 | 1.386299 |
| C17 | C19 | 1.385379 |
| C17 | H42 | 1.081647 |
| C18 | C19 | 1.386129 |
| C18 | H43 | 1.081680 |
| C20 | H45 | 1.091204 |
| C20 | C21 | 1.502547 |
| C20 | H44 | 1.093613 |
| C21 | C22 | 1.391015 |
| C21 | C23 | 1.392121 |
| C22 | H46 | 1.083609 |
| C22 | C25 | 1.383437 |
| C23 | C26 | 1.386437 |
| C23 | H47 | 1.082584 |
| C24 | C25 | 1.394841 |
| C24 | C26 | 1.395267 |
| C25 | H48 | 1.083816 |
| C26 | H49 | 1.077810 |
| C28 | C30 | 1.387394 |
| C28 | C29 | 1.492053 |
| C28 | C31 | 1.386692 |
| C30 | C32 | 1.378349 |
| C31 | C33 | 1.378809 |
| C32 | C34 | 1.387678 |
| C32 | H52 | 1.081579 |
| C33 | H53 | 1.081701 |
| C33 | C34 | 1.386653 |
| C34 | H54 | 1.081407 |
Solvation input
| CPCM Dielectric | -0.04105252Eh |
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 | -2014.66481029 | Eh |
| Nuclear Repulsion | 3290.81340368 | Eh |
| Electronic Energy | -5305.47821397 | Eh |
| One Electron Energy | -9301.65548288 | Eh |
| Two Electron Energy | 3996.17726891 | Eh |
| Potential Energy | -4022.32539527 | Eh |
| Kinetic Energy | 2007.66058499 | Eh |
| Virial Ratio | 2.00348875 | |
| Dispersion correction | -0.025276117 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.16332 | 28.46446 | 2.30114 |
| y | 5.15331 | -5.15254 | 0.00078 |
| z | -15.64315 | 15.11557 | -0.52758 |
| μ [Debye] | 6.00078 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66481029 | Eh |
| Final Single Point Energy | -2014.6900864 | |
| CPCM Dielectric | -0.04105252 | Eh |
| Nuclear Repulsion | 3290.81340368 | Eh |
| Dispersion correction | -0.025276117 | Eh |
Report data
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