GENERAL INFO
| Title: | Flucycloxuron_Z_CONF177_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343781 |
| 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 | 1.731917 |
| F2 | C30 | 1.335859 |
| F3 | C31 | 1.334202 |
| O4 | N7 | 1.361837 |
| O4 | C20 | 1.414515 |
| O5 | C27 | 1.214547 |
| O6 | C29 | 1.214746 |
| N7 | C13 | 1.275499 |
| N8 | C27 | 1.346385 |
| N8 | C24 | 1.401244 |
| N8 | H50 | 1.015273 |
| N9 | C27 | 1.405645 |
| N9 | H51 | 1.012502 |
| N9 | C29 | 1.360002 |
| C10 | C12 | 1.496619 |
| C10 | H35 | 1.085680 |
| C10 | C11 | 1.501760 |
| C10 | C13 | 1.486350 |
| C11 | C12 | 1.492686 |
| C11 | H36 | 1.082661 |
| C11 | H37 | 1.081971 |
| C12 | H39 | 1.082731 |
| C12 | H38 | 1.082160 |
| C13 | C14 | 1.476754 |
| C14 | C15 | 1.395347 |
| C14 | C16 | 1.393872 |
| C15 | C17 | 1.383933 |
| C15 | H40 | 1.081855 |
| C16 | C18 | 1.385809 |
| C16 | H41 | 1.082040 |
| C17 | C19 | 1.386636 |
| C17 | H42 | 1.081584 |
| C18 | H43 | 1.081619 |
| C18 | C19 | 1.385166 |
| C20 | C21 | 1.503549 |
| C20 | H45 | 1.094169 |
| C20 | H44 | 1.092907 |
| C21 | C22 | 1.389379 |
| C21 | C23 | 1.390397 |
| C22 | C25 | 1.387247 |
| C22 | H46 | 1.083258 |
| C23 | C26 | 1.383729 |
| C23 | H47 | 1.083813 |
| C24 | C25 | 1.395239 |
| C24 | C26 | 1.395688 |
| C25 | H48 | 1.077147 |
| C26 | H49 | 1.083923 |
| C28 | C29 | 1.493775 |
| C28 | C31 | 1.389181 |
| C28 | C30 | 1.387916 |
| C30 | C32 | 1.378887 |
| C31 | C33 | 1.378290 |
| C32 | H52 | 1.081657 |
| C32 | C34 | 1.386093 |
| C33 | C34 | 1.387070 |
| C33 | H53 | 1.081515 |
| C34 | H54 | 1.081319 |
Solvation input
| CPCM Dielectric | -0.04004962Eh |
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 | -2014.66577222 | Eh |
| Nuclear Repulsion | 3262.00634792 | Eh |
| Electronic Energy | -5276.67212014 | Eh |
| One Electron Energy | -9243.91117091 | Eh |
| Two Electron Energy | 3967.23905077 | Eh |
| Potential Energy | -4022.31138461 | Eh |
| Kinetic Energy | 2007.64561239 | Eh |
| Virial Ratio | 2.00349671 | |
| Dispersion correction | -0.025053352 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.42543 | -24.66624 | -2.24081 |
| y | -17.53730 | 17.33302 | -0.20428 |
| z | -12.43489 | 11.86985 | -0.56504 |
| μ [Debye] | 5.89687 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66577222 | Eh |
| Final Single Point Energy | -2014.69082557 | |
| CPCM Dielectric | -0.04004962 | Eh |
| Nuclear Repulsion | 3262.00634792 | Eh |
| Dispersion correction | -0.025053352 | Eh |
Report data
This HTML file
