GENERAL INFO
| Title: | Flucycloxuron_Z_CONF319_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343766 |
| 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 | 1.731813 |
| F2 | C30 | 1.336451 |
| F3 | C31 | 1.332818 |
| O4 | N7 | 1.360685 |
| O4 | C20 | 1.418519 |
| O5 | C27 | 1.214540 |
| O6 | C29 | 1.215716 |
| N7 | C13 | 1.275617 |
| N8 | H50 | 1.015301 |
| N8 | C24 | 1.399508 |
| N8 | C27 | 1.346134 |
| N9 | C29 | 1.359593 |
| N9 | H51 | 1.012126 |
| N9 | C27 | 1.405699 |
| C10 | C13 | 1.487415 |
| C10 | C11 | 1.501262 |
| C10 | H35 | 1.086444 |
| C10 | C12 | 1.497602 |
| C11 | H36 | 1.082821 |
| C11 | C12 | 1.493259 |
| C11 | H37 | 1.082430 |
| C12 | H38 | 1.082431 |
| C12 | H39 | 1.083195 |
| C13 | C14 | 1.477411 |
| C14 | C16 | 1.393981 |
| C14 | C15 | 1.396299 |
| C15 | C17 | 1.383486 |
| C15 | H40 | 1.081659 |
| C16 | C18 | 1.386232 |
| C16 | H41 | 1.081805 |
| C17 | H42 | 1.081674 |
| C17 | C19 | 1.387028 |
| C18 | H43 | 1.081641 |
| C18 | C19 | 1.384772 |
| C20 | H44 | 1.094573 |
| C20 | C21 | 1.501537 |
| C20 | H45 | 1.092144 |
| C21 | C23 | 1.386076 |
| C21 | C22 | 1.393306 |
| C22 | C25 | 1.380722 |
| C22 | H46 | 1.083584 |
| C23 | H47 | 1.083791 |
| C23 | C26 | 1.389410 |
| C24 | C26 | 1.392927 |
| C24 | C25 | 1.398694 |
| C25 | H48 | 1.084146 |
| C26 | H49 | 1.077158 |
| C28 | C31 | 1.390575 |
| C28 | C29 | 1.492263 |
| C28 | C30 | 1.389342 |
| C30 | C32 | 1.379273 |
| C31 | C33 | 1.377922 |
| C32 | H52 | 1.081581 |
| C32 | C34 | 1.386050 |
| C33 | C34 | 1.386864 |
| C33 | H53 | 1.081567 |
| C34 | H54 | 1.081393 |
Solvation input
| CPCM Dielectric | -0.04071498Eh |
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 | -2014.66613374 | Eh |
| Nuclear Repulsion | 3289.24609284 | Eh |
| Electronic Energy | -5303.91222657 | Eh |
| One Electron Energy | -9298.68240712 | Eh |
| Two Electron Energy | 3994.77018054 | Eh |
| Potential Energy | -4022.31100523 | Eh |
| Kinetic Energy | 2007.64487150 | Eh |
| Virial Ratio | 2.00349726 | |
| Dispersion correction | -0.024708799 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.89362 | -29.84202 | -1.94840 |
| y | -23.16355 | 23.02853 | -0.13502 |
| z | 4.23160 | -3.09509 | 1.13651 |
| μ [Debye] | 5.74364 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66613374 | Eh |
| Final Single Point Energy | -2014.69084254 | |
| CPCM Dielectric | -0.04071498 | Eh |
| Nuclear Repulsion | 3289.24609284 | Eh |
| Dispersion correction | -0.024708799 | Eh |
Report data
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