GENERAL INFO
| Title: | Flucycloxuron_E_CONF340_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343977 |
| 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 | 1.732589 |
| F2 | C30 | 1.336408 |
| F3 | C31 | 1.333364 |
| O4 | C20 | 1.422186 |
| O4 | N7 | 1.377714 |
| O5 | C27 | 1.214417 |
| O6 | C29 | 1.215092 |
| N7 | C13 | 1.273026 |
| N8 | C24 | 1.398243 |
| N8 | H50 | 1.015643 |
| N8 | C27 | 1.346088 |
| N9 | H51 | 1.012271 |
| N9 | C27 | 1.405533 |
| N9 | C29 | 1.359842 |
| C10 | C12 | 1.507071 |
| C10 | C11 | 1.505158 |
| C10 | C13 | 1.475208 |
| C10 | H35 | 1.083585 |
| C11 | H36 | 1.082343 |
| C11 | C12 | 1.487034 |
| C11 | H37 | 1.082239 |
| C12 | H39 | 1.082930 |
| C12 | H38 | 1.082183 |
| C13 | C14 | 1.483743 |
| C14 | C15 | 1.391680 |
| C14 | C16 | 1.389623 |
| C15 | C17 | 1.385551 |
| C15 | H40 | 1.083238 |
| C16 | C18 | 1.387159 |
| C16 | H41 | 1.082643 |
| C17 | C19 | 1.386414 |
| C17 | H42 | 1.081626 |
| C18 | C19 | 1.385122 |
| C18 | H43 | 1.081602 |
| C20 | H44 | 1.091024 |
| C20 | H45 | 1.094325 |
| C20 | C21 | 1.500336 |
| C21 | C22 | 1.389270 |
| C21 | C23 | 1.391898 |
| C22 | H46 | 1.083414 |
| C22 | C25 | 1.387972 |
| C23 | H47 | 1.083738 |
| C23 | C26 | 1.381719 |
| C24 | C25 | 1.394720 |
| C24 | C26 | 1.397291 |
| C25 | H48 | 1.077297 |
| C26 | H49 | 1.083987 |
| C28 | C30 | 1.387210 |
| C28 | C29 | 1.492513 |
| C28 | C31 | 1.388122 |
| C30 | C32 | 1.378933 |
| C31 | C33 | 1.378143 |
| C32 | H52 | 1.081580 |
| C32 | C34 | 1.386760 |
| C33 | H53 | 1.081612 |
| C33 | C34 | 1.387115 |
| C34 | H54 | 1.081331 |
Solvation input
| CPCM Dielectric | -0.04090390Eh |
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 | -2014.66361740 | Eh |
| Nuclear Repulsion | 3433.55678838 | Eh |
| Electronic Energy | -5448.22040578 | Eh |
| One Electron Energy | -9586.78641148 | Eh |
| Two Electron Energy | 4138.56600571 | Eh |
| Potential Energy | -4022.33004040 | Eh |
| Kinetic Energy | 2007.66642300 | Eh |
| Virial Ratio | 2.00348524 | |
| Dispersion correction | -0.027960194 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.14250 | 31.59187 | 2.44938 |
| y | -1.61503 | 0.72360 | -0.89142 |
| z | 12.30432 | -11.71053 | 0.59379 |
| μ [Debye] | 6.79505 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.6636174 | Eh |
| Final Single Point Energy | -2014.69157759 | |
| CPCM Dielectric | -0.0409039 | Eh |
| Nuclear Repulsion | 3433.55678838 | Eh |
| Dispersion correction | -0.027960194 | Eh |
Report data
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