GENERAL INFO
| Title: | Flucycloxuron_Z_CONF342_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343752 |
| 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 | 1.731671 |
| F2 | C30 | 1.334029 |
| F3 | C31 | 1.335941 |
| O4 | N7 | 1.362924 |
| O4 | C20 | 1.416712 |
| O5 | C27 | 1.214370 |
| O6 | C29 | 1.215542 |
| N7 | C13 | 1.276284 |
| N8 | H50 | 1.015441 |
| N8 | C27 | 1.345753 |
| N8 | C24 | 1.399151 |
| N9 | C29 | 1.359443 |
| N9 | H51 | 1.012293 |
| N9 | C27 | 1.407115 |
| C10 | C11 | 1.501840 |
| C10 | H35 | 1.086494 |
| C10 | C12 | 1.496569 |
| C10 | C13 | 1.487452 |
| C11 | H36 | 1.082744 |
| C11 | C12 | 1.493100 |
| C11 | H37 | 1.082389 |
| C12 | H39 | 1.082945 |
| C12 | H38 | 1.082530 |
| C13 | C14 | 1.476106 |
| C14 | C16 | 1.394251 |
| C14 | C15 | 1.395795 |
| C15 | C17 | 1.384207 |
| C15 | H40 | 1.081843 |
| C16 | C18 | 1.385684 |
| C16 | H41 | 1.082022 |
| C17 | C19 | 1.386561 |
| C17 | H42 | 1.081787 |
| C18 | H43 | 1.081623 |
| C18 | C19 | 1.385513 |
| C20 | H44 | 1.093619 |
| C20 | C21 | 1.502620 |
| C20 | H45 | 1.092354 |
| C21 | C22 | 1.386805 |
| C21 | C23 | 1.393623 |
| C22 | H46 | 1.083833 |
| C22 | C25 | 1.390064 |
| C23 | C26 | 1.380236 |
| C23 | H47 | 1.083541 |
| C24 | C25 | 1.392535 |
| C24 | C26 | 1.398733 |
| C25 | H48 | 1.077639 |
| C26 | H49 | 1.084138 |
| C28 | C30 | 1.389196 |
| C28 | C29 | 1.492688 |
| C28 | C31 | 1.387737 |
| C30 | C32 | 1.378094 |
| C31 | C33 | 1.379273 |
| C32 | H52 | 1.081641 |
| C32 | C34 | 1.387601 |
| C33 | H53 | 1.081721 |
| C33 | C34 | 1.386267 |
| C34 | H54 | 1.081436 |
Solvation input
| CPCM Dielectric | -0.04055898Eh |
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 | -2014.66570220 | Eh |
| Nuclear Repulsion | 3246.61958185 | Eh |
| Electronic Energy | -5261.28528405 | Eh |
| One Electron Energy | -9213.18363218 | Eh |
| Two Electron Energy | 3951.89834813 | Eh |
| Potential Energy | -4022.30381265 | Eh |
| Kinetic Energy | 2007.63811045 | Eh |
| Virial Ratio | 2.00350043 | |
| Dispersion correction | -0.024560865 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.53868 | -25.89360 | -2.35492 |
| y | -19.42184 | 19.31129 | -0.11056 |
| z | 9.33623 | -8.01829 | 1.31794 |
| μ [Debye] | 6.86514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.6657022 | Eh |
| Final Single Point Energy | -2014.69026306 | |
| CPCM Dielectric | -0.04055898 | Eh |
| Nuclear Repulsion | 3246.61958185 | Eh |
| Dispersion correction | -0.024560865 | Eh |
Report data
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