GENERAL INFO
| Title: | Flucycloxuron_Z_CONF107_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343809 |
| 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 | 1.731587 |
| F2 | C30 | 1.334061 |
| F3 | C31 | 1.336153 |
| O4 | N7 | 1.361662 |
| O4 | C20 | 1.420963 |
| O5 | C27 | 1.214134 |
| O6 | C29 | 1.215474 |
| N7 | C13 | 1.275164 |
| N8 | C24 | 1.397659 |
| N8 | H50 | 1.015846 |
| N8 | C27 | 1.345379 |
| N9 | C29 | 1.359757 |
| N9 | H51 | 1.012555 |
| N9 | C27 | 1.406640 |
| C10 | C12 | 1.496846 |
| C10 | H35 | 1.086192 |
| C10 | C11 | 1.501781 |
| C10 | C13 | 1.487370 |
| C11 | C12 | 1.493532 |
| C11 | H36 | 1.083188 |
| C11 | H37 | 1.082386 |
| C12 | H38 | 1.082455 |
| C12 | H39 | 1.083039 |
| C13 | C14 | 1.476593 |
| C14 | C16 | 1.395829 |
| C14 | C15 | 1.393770 |
| C15 | C17 | 1.386104 |
| C15 | H40 | 1.082150 |
| C16 | C18 | 1.383721 |
| C16 | H41 | 1.082011 |
| C17 | H42 | 1.081663 |
| C17 | C19 | 1.385146 |
| C18 | C19 | 1.387037 |
| C18 | H43 | 1.081758 |
| C20 | C21 | 1.499770 |
| C20 | H45 | 1.093924 |
| C20 | H44 | 1.091592 |
| C21 | C23 | 1.393424 |
| C21 | C22 | 1.386517 |
| C22 | C25 | 1.390008 |
| C22 | H46 | 1.083719 |
| C23 | C26 | 1.379396 |
| C23 | H47 | 1.083821 |
| C24 | C25 | 1.392670 |
| C24 | C26 | 1.398839 |
| C25 | H48 | 1.077662 |
| C26 | H49 | 1.084115 |
| C28 | C29 | 1.491491 |
| C28 | C31 | 1.386900 |
| C28 | C30 | 1.388421 |
| C30 | C32 | 1.378012 |
| C31 | C33 | 1.379003 |
| C32 | H52 | 1.081575 |
| C32 | C34 | 1.387536 |
| C33 | H53 | 1.081523 |
| C33 | C34 | 1.386514 |
| C34 | H54 | 1.081357 |
Solvation input
| CPCM Dielectric | -0.04017497Eh |
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 | -2014.66632550 | Eh |
| Nuclear Repulsion | 3320.97830419 | Eh |
| Electronic Energy | -5335.64462970 | Eh |
| One Electron Energy | -9361.86205795 | Eh |
| Two Electron Energy | 4026.21742826 | Eh |
| Potential Energy | -4022.33362441 | Eh |
| Kinetic Energy | 2007.66729891 | Eh |
| Virial Ratio | 2.00348615 | |
| Dispersion correction | -0.025687915 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.30976 | -23.51021 | -2.20045 |
| y | -15.77192 | 16.25785 | 0.48593 |
| z | -14.32846 | 12.95702 | -1.37144 |
| μ [Debye] | 6.70522 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.6663255 | Eh |
| Final Single Point Energy | -2014.69201342 | |
| CPCM Dielectric | -0.04017497 | Eh |
| Nuclear Repulsion | 3320.97830419 | Eh |
| Dispersion correction | -0.025687915 | Eh |
Report data
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