GENERAL INFO
| Title: | Flucycloxuron_E_CONF253_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344019 |
| 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 | 1.732287 |
| F2 | C30 | 1.336697 |
| F3 | C31 | 1.334096 |
| O4 | C20 | 1.413340 |
| O4 | N7 | 1.373417 |
| O5 | C27 | 1.214536 |
| O6 | C29 | 1.215320 |
| N7 | C13 | 1.272288 |
| N8 | C24 | 1.399399 |
| N8 | C27 | 1.345658 |
| N8 | H50 | 1.015702 |
| N9 | C27 | 1.405754 |
| N9 | H51 | 1.012109 |
| N9 | C29 | 1.359311 |
| C10 | C13 | 1.475560 |
| C10 | C12 | 1.506125 |
| C10 | H35 | 1.083623 |
| C10 | C11 | 1.505486 |
| C11 | H37 | 1.082277 |
| C11 | H36 | 1.082779 |
| C11 | C12 | 1.487321 |
| C12 | H38 | 1.082224 |
| C12 | H39 | 1.082697 |
| C13 | C14 | 1.484445 |
| C14 | C16 | 1.390118 |
| C14 | C15 | 1.391191 |
| C15 | H40 | 1.082900 |
| C15 | C17 | 1.385831 |
| C16 | C18 | 1.387080 |
| C16 | H41 | 1.082641 |
| C17 | C19 | 1.385920 |
| C17 | H42 | 1.081598 |
| C18 | C19 | 1.385588 |
| C18 | H43 | 1.081740 |
| C20 | C21 | 1.503147 |
| C20 | H45 | 1.092700 |
| C20 | H44 | 1.094702 |
| C21 | C22 | 1.386851 |
| C21 | C23 | 1.392933 |
| C22 | H46 | 1.083946 |
| C22 | C25 | 1.389417 |
| C23 | C26 | 1.380798 |
| C23 | H47 | 1.083424 |
| C24 | C25 | 1.392802 |
| C24 | C26 | 1.398041 |
| C25 | H48 | 1.077520 |
| C26 | H49 | 1.084165 |
| C28 | C29 | 1.491377 |
| C28 | C31 | 1.388921 |
| C28 | C30 | 1.387773 |
| C30 | C32 | 1.379090 |
| C31 | C33 | 1.378012 |
| C32 | H52 | 1.081650 |
| C32 | C34 | 1.386506 |
| C33 | H53 | 1.081629 |
| C33 | C34 | 1.387326 |
| C34 | H54 | 1.081390 |
Solvation input
| CPCM Dielectric | -0.04201990Eh |
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 | -2014.66596497 | Eh |
| Nuclear Repulsion | 3314.52873059 | Eh |
| Electronic Energy | -5329.19469557 | Eh |
| One Electron Energy | -9348.81531314 | Eh |
| Two Electron Energy | 4019.62061758 | Eh |
| Potential Energy | -4022.32188515 | Eh |
| Kinetic Energy | 2007.65592018 | Eh |
| Virial Ratio | 2.00349166 | |
| Dispersion correction | -0.025958389 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.16866 | 26.45183 | 2.28317 |
| y | 7.73412 | -8.23930 | -0.50519 |
| z | -15.06139 | 14.32089 | -0.74050 |
| μ [Debye] | 6.23461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66596497 | Eh |
| Final Single Point Energy | -2014.69192336 | |
| CPCM Dielectric | -0.0420199 | Eh |
| Nuclear Repulsion | 3314.52873059 | Eh |
| Dispersion correction | -0.025958389 | Eh |
Report data
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