GENERAL INFO
| Title: | fenquinotrione_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376922 |
| 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 | 1.721533 |
| O2 | C13 | 1.297819 |
| O2 | H47 | 0.999065 |
| O3 | C14 | 1.221832 |
| O4 | C15 | 1.231274 |
| O5 | C17 | 1.216712 |
| O6 | C30 | 1.414731 |
| O6 | C29 | 1.342782 |
| N7 | C20 | 1.428690 |
| N7 | C18 | 1.385217 |
| N7 | C17 | 1.368015 |
| N8 | C19 | 1.368104 |
| N8 | C16 | 1.274527 |
| C9 | C14 | 1.459212 |
| C9 | C15 | 1.443702 |
| C9 | C13 | 1.387899 |
| C10 | C12 | 1.518248 |
| C10 | H32 | 1.089692 |
| C10 | C11 | 1.519059 |
| C10 | H31 | 1.092343 |
| C11 | H34 | 1.096595 |
| C11 | C13 | 1.486831 |
| C11 | H33 | 1.091688 |
| C12 | C14 | 1.505531 |
| C12 | H36 | 1.090869 |
| C12 | H35 | 1.096633 |
| C15 | C16 | 1.500359 |
| C16 | C17 | 1.469134 |
| C18 | C21 | 1.394872 |
| C18 | C19 | 1.405583 |
| C19 | C22 | 1.403042 |
| C20 | C24 | 1.388146 |
| C20 | C23 | 1.382267 |
| C21 | C25 | 1.379176 |
| C21 | H37 | 1.080459 |
| C22 | C26 | 1.376356 |
| C23 | C27 | 1.387331 |
| C23 | H38 | 1.082954 |
| C24 | H39 | 1.082702 |
| C24 | C28 | 1.380603 |
| C25 | H40 | 1.081682 |
| C25 | C26 | 1.393174 |
| C26 | H41 | 1.080925 |
| C27 | H42 | 1.081240 |
| C27 | C29 | 1.393569 |
| C28 | H43 | 1.082774 |
| C28 | C29 | 1.397586 |
| C30 | H44 | 1.093255 |
| C30 | H45 | 1.087838 |
| C30 | H46 | 1.093123 |
Solvation input
| CPCM Dielectric | -0.04439396Eh |
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 | -1794.57404755 | Eh |
| Nuclear Repulsion | 3026.98058503 | Eh |
| Electronic Energy | -4821.55463258 | Eh |
| One Electron Energy | -8475.59029488 | Eh |
| Two Electron Energy | 3654.03566230 | Eh |
| Potential Energy | -3583.01237530 | Eh |
| Kinetic Energy | 1788.43832775 | Eh |
| Virial Ratio | 2.00343077 | |
| Dispersion correction | -0.025044443 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.91993 | -16.45697 | 1.46296 |
| y | 29.03980 | -27.29241 | 1.74739 |
| z | 7.51135 | -5.83866 | 1.67269 |
| μ [Debye] | 7.18547 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1794.57404755 | Eh |
| Final Single Point Energy | -1794.59909199 | |
| CPCM Dielectric | -0.04439396 | Eh |
| Nuclear Repulsion | 3026.98058503 | Eh |
| Dispersion correction | -0.025044443 | Eh |
Report data
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