GENERAL INFO
| Title: | fenquinotrione_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376923 |
| 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 | 1.721675 |
| O2 | C13 | 1.296666 |
| O2 | H47 | 1.001728 |
| O3 | C14 | 1.221313 |
| O4 | C15 | 1.232390 |
| O5 | C17 | 1.217183 |
| O6 | C29 | 1.342550 |
| O6 | C30 | 1.414348 |
| N7 | C20 | 1.428696 |
| N7 | C18 | 1.385318 |
| N7 | C17 | 1.366976 |
| N8 | C19 | 1.368737 |
| N8 | C16 | 1.273984 |
| C9 | C14 | 1.460359 |
| C9 | C15 | 1.441889 |
| C9 | C13 | 1.389061 |
| C10 | C12 | 1.519637 |
| C10 | H31 | 1.089797 |
| C10 | H32 | 1.092545 |
| C10 | C11 | 1.518975 |
| C11 | H33 | 1.097030 |
| C11 | C13 | 1.486952 |
| C11 | H34 | 1.091171 |
| C12 | C14 | 1.503695 |
| C12 | H36 | 1.096896 |
| C12 | H35 | 1.090296 |
| C15 | C16 | 1.499746 |
| C16 | C17 | 1.468472 |
| C18 | C21 | 1.394778 |
| C18 | C19 | 1.405649 |
| C19 | C22 | 1.402854 |
| C20 | C24 | 1.381483 |
| C20 | C23 | 1.388916 |
| C21 | C25 | 1.379148 |
| C21 | H37 | 1.080470 |
| C22 | C26 | 1.376461 |
| C23 | C27 | 1.379530 |
| C23 | H38 | 1.083035 |
| C24 | H39 | 1.082767 |
| C24 | C28 | 1.388542 |
| C25 | H40 | 1.081698 |
| C25 | C26 | 1.393161 |
| C26 | H41 | 1.080957 |
| C27 | C29 | 1.397719 |
| C27 | H42 | 1.082880 |
| C28 | H43 | 1.081322 |
| C28 | C29 | 1.393637 |
| C30 | H44 | 1.087882 |
| C30 | H46 | 1.093438 |
| C30 | H45 | 1.093225 |
Solvation input
| CPCM Dielectric | -0.04406021Eh |
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 | -1794.57395996 | Eh |
| Nuclear Repulsion | 3025.22027139 | Eh |
| Electronic Energy | -4819.79423135 | Eh |
| One Electron Energy | -8472.11379513 | Eh |
| Two Electron Energy | 3652.31956378 | Eh |
| Potential Energy | -3583.01880930 | Eh |
| Kinetic Energy | 1788.44484934 | Eh |
| Virial Ratio | 2.00342706 | |
| Dispersion correction | -0.025066342 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.31231 | -16.60141 | 1.71089 |
| y | 25.19705 | -24.03975 | 1.15731 |
| z | 4.49845 | -3.84734 | 0.65111 |
| μ [Debye] | 5.50489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1794.57395996 | Eh |
| Final Single Point Energy | -1794.5990263 | |
| CPCM Dielectric | -0.04406021 | Eh |
| Nuclear Repulsion | 3025.22027139 | Eh |
| Dispersion correction | -0.025066342 | Eh |
Report data
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