GENERAL INFO
| Title: | fluthiacet-methyl_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363637 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H15ClFN3O3S2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.723620 |
| S2 | C16 | 1.782132 |
| S2 | C15 | 1.770275 |
| S3 | C20 | 1.768924 |
| S3 | C23 | 1.824733 |
| F4 | C19 | 1.333944 |
| O5 | C16 | 1.206535 |
| O6 | C25 | 1.427447 |
| O6 | C24 | 1.321889 |
| O7 | C24 | 1.204443 |
| N8 | N9 | 1.392781 |
| N8 | C15 | 1.361132 |
| N8 | C13 | 1.463437 |
| N9 | C16 | 1.346499 |
| N9 | C14 | 1.458592 |
| N10 | C17 | 1.383974 |
| N10 | C15 | 1.268765 |
| C11 | C12 | 1.520502 |
| C11 | H26 | 1.092891 |
| C11 | H27 | 1.090481 |
| C11 | C13 | 1.516564 |
| C12 | C14 | 1.516721 |
| C12 | H28 | 1.092922 |
| C12 | H29 | 1.090333 |
| C13 | H31 | 1.094920 |
| C13 | H30 | 1.086365 |
| C14 | H33 | 1.093927 |
| C14 | H32 | 1.087029 |
| C17 | C18 | 1.390555 |
| C17 | C19 | 1.395564 |
| C18 | C20 | 1.392711 |
| C18 | H34 | 1.083358 |
| C19 | C21 | 1.374202 |
| C20 | C22 | 1.390844 |
| C21 | H35 | 1.082147 |
| C21 | C22 | 1.388957 |
| C23 | H36 | 1.088651 |
| C23 | H37 | 1.090355 |
| C23 | C24 | 1.504527 |
| C25 | H40 | 1.089989 |
| C25 | H38 | 1.089785 |
| C25 | H39 | 1.086096 |
Solvation input
| CPCM Dielectric | -0.03525036Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2327.14158337 | Eh |
| Nuclear Repulsion | 2802.59713030 | Eh |
| Electronic Energy | -5129.73871368 | Eh |
| One Electron Energy | -8774.58304207 | Eh |
| Two Electron Energy | 3644.84432839 | Eh |
| Potential Energy | -4648.01121536 | Eh |
| Kinetic Energy | 2320.86963198 | Eh |
| Virial Ratio | 2.00270241 | |
| Dispersion correction | -0.023162896 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.63659 | -31.05909 | 3.57750 |
| y | 0.68129 | -2.29243 | -1.61114 |
| z | -0.08617 | -0.14498 | -0.23115 |
| μ [Debye] | 9.99017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14158337 | Eh |
| Final Single Point Energy | -2327.16474627 | |
| CPCM Dielectric | -0.03525036 | Eh |
| Nuclear Repulsion | 2802.5971303 | Eh |
| Dispersion correction | -0.023162896 | Eh |
Report data
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