GENERAL INFO
| Title: | fenquinotrione_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376919 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H17ClN2O5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.721547 |
| O2 | C13 | 1.296579 |
| O2 | H47 | 1.002244 |
| O3 | C14 | 1.220947 |
| O4 | C15 | 1.232891 |
| O5 | C17 | 1.216784 |
| O6 | C29 | 1.342485 |
| O6 | C30 | 1.414223 |
| N7 | C20 | 1.429111 |
| N7 | C18 | 1.385289 |
| N7 | C17 | 1.367751 |
| N8 | C16 | 1.274203 |
| N8 | C19 | 1.368315 |
| C9 | C14 | 1.460095 |
| C9 | C15 | 1.441175 |
| C9 | C13 | 1.388782 |
| C10 | C12 | 1.519669 |
| C10 | H32 | 1.089444 |
| C10 | H31 | 1.092151 |
| C10 | C11 | 1.518905 |
| C11 | H34 | 1.096741 |
| C11 | C13 | 1.486951 |
| C11 | H33 | 1.091073 |
| C12 | C14 | 1.503738 |
| C12 | H35 | 1.096760 |
| C12 | H36 | 1.090085 |
| C15 | C16 | 1.499924 |
| C16 | C17 | 1.469058 |
| C18 | C21 | 1.394891 |
| C18 | C19 | 1.405444 |
| C19 | C22 | 1.403138 |
| C20 | C24 | 1.381637 |
| C20 | C23 | 1.388702 |
| C21 | C25 | 1.379133 |
| C21 | H37 | 1.080515 |
| C22 | C26 | 1.376506 |
| C23 | H38 | 1.082753 |
| C23 | C27 | 1.379793 |
| C24 | H39 | 1.082532 |
| C24 | C28 | 1.388064 |
| C25 | H40 | 1.081732 |
| C25 | C26 | 1.393250 |
| C26 | H41 | 1.081039 |
| C27 | H42 | 1.082648 |
| C27 | C29 | 1.397121 |
| C28 | H43 | 1.081198 |
| C28 | C29 | 1.393469 |
| C30 | H45 | 1.087936 |
| C30 | H44 | 1.092999 |
| C30 | H46 | 1.092855 |
Solvation input
| CPCM Dielectric | -0.04407380Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1794.57382002 | Eh |
| Nuclear Repulsion | 3022.73168956 | Eh |
| Electronic Energy | -4817.30550957 | Eh |
| One Electron Energy | -8467.16078246 | Eh |
| Two Electron Energy | 3649.85527288 | Eh |
| Potential Energy | -3583.02529926 | Eh |
| Kinetic Energy | 1788.45147924 | Eh |
| Virial Ratio | 2.00342326 | |
| Dispersion correction | -0.024921528 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.92037 | -16.24576 | 1.67461 |
| y | 26.21518 | -24.89219 | 1.32299 |
| z | -4.02845 | 3.56463 | -0.46382 |
| μ [Debye] | 5.55122 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1794.57382002 | Eh |
| Final Single Point Energy | -1794.59874154 | |
| CPCM Dielectric | -0.0440738 | Eh |
| Nuclear Repulsion | 3022.73168956 | Eh |
| Dispersion correction | -0.024921528 | Eh |
Report data
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