GENERAL INFO
| Title: | Flucycloxuron_E_CONF115_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344058 |
| 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 | 1.731431 |
| F2 | C30 | 1.334640 |
| F3 | C31 | 1.336046 |
| O4 | C20 | 1.423360 |
| O4 | N7 | 1.366264 |
| O5 | C27 | 1.214052 |
| O6 | C29 | 1.215159 |
| N7 | C13 | 1.272860 |
| N8 | C24 | 1.397989 |
| N8 | C27 | 1.345958 |
| N8 | H50 | 1.015958 |
| N9 | C29 | 1.358515 |
| N9 | C27 | 1.406375 |
| N9 | H51 | 1.012702 |
| C10 | C11 | 1.495644 |
| C10 | H35 | 1.084141 |
| C10 | C12 | 1.511072 |
| C10 | C13 | 1.483700 |
| C11 | C12 | 1.490639 |
| C11 | H37 | 1.082430 |
| C11 | H36 | 1.081560 |
| C12 | H39 | 1.083280 |
| C12 | H38 | 1.082550 |
| C13 | C14 | 1.480807 |
| C14 | C16 | 1.394313 |
| C14 | C15 | 1.394086 |
| C15 | H40 | 1.082474 |
| C15 | C17 | 1.385417 |
| C16 | C18 | 1.385347 |
| C16 | H41 | 1.081111 |
| C17 | H42 | 1.081640 |
| C17 | C19 | 1.385291 |
| C18 | H43 | 1.081644 |
| C18 | C19 | 1.385999 |
| C20 | C21 | 1.499634 |
| C20 | H44 | 1.093828 |
| C20 | H45 | 1.091006 |
| C21 | C23 | 1.391680 |
| C21 | C22 | 1.389515 |
| C22 | C25 | 1.387324 |
| C22 | H46 | 1.083899 |
| C23 | H47 | 1.083122 |
| C23 | C26 | 1.382081 |
| C24 | C26 | 1.397209 |
| C24 | C25 | 1.394682 |
| C25 | H48 | 1.077473 |
| C26 | H49 | 1.084035 |
| C28 | C31 | 1.386247 |
| C28 | C29 | 1.492424 |
| C28 | C30 | 1.387715 |
| C30 | C32 | 1.377965 |
| C31 | C33 | 1.379278 |
| C32 | H52 | 1.081567 |
| C32 | C34 | 1.387532 |
| C33 | C34 | 1.386557 |
| C33 | H53 | 1.081599 |
| C34 | H54 | 1.081337 |
Solvation input
| CPCM Dielectric | -0.03947118Eh |
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 | -2014.66469337 | Eh |
| Nuclear Repulsion | 3337.49422116 | Eh |
| Electronic Energy | -5352.15891453 | Eh |
| One Electron Energy | -9394.97066384 | Eh |
| Two Electron Energy | 4042.81174931 | Eh |
| Potential Energy | -4022.32862322 | Eh |
| Kinetic Energy | 2007.66392985 | Eh |
| Virial Ratio | 2.00348702 | |
| Dispersion correction | -0.025595978 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.57143 | 19.20549 | 2.63406 |
| y | -1.09855 | 0.17550 | -0.92305 |
| z | -19.17635 | 18.54995 | -0.62640 |
| μ [Debye] | 7.27091 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66469337 | Eh |
| Final Single Point Energy | -2014.69028935 | |
| CPCM Dielectric | -0.03947118 | Eh |
| Nuclear Repulsion | 3337.49422116 | Eh |
| Dispersion correction | -0.025595978 | Eh |
Report data
This HTML file
