GENERAL INFO
| Title: | fluthiacet-methyl_CONF138_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363657 |
| 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 | 1.728307 |
| S2 | C16 | 1.782775 |
| S2 | C15 | 1.764599 |
| S3 | C20 | 1.761606 |
| S3 | C23 | 1.796245 |
| F4 | C19 | 1.339256 |
| O5 | C16 | 1.206203 |
| O6 | C24 | 1.322275 |
| O6 | C25 | 1.428873 |
| O7 | C24 | 1.201609 |
| N8 | C13 | 1.461967 |
| N8 | N9 | 1.391564 |
| N8 | C15 | 1.360131 |
| N9 | C16 | 1.346757 |
| N9 | C14 | 1.460206 |
| N10 | C15 | 1.267398 |
| N10 | C17 | 1.384400 |
| C11 | C13 | 1.516232 |
| C11 | H27 | 1.090709 |
| C11 | H26 | 1.093324 |
| C11 | C12 | 1.519960 |
| C12 | H29 | 1.090619 |
| C12 | C14 | 1.516724 |
| C12 | H28 | 1.093223 |
| C13 | H30 | 1.086705 |
| C13 | H31 | 1.094868 |
| C14 | H33 | 1.093900 |
| C14 | H32 | 1.087092 |
| C17 | C19 | 1.391687 |
| C17 | C18 | 1.393095 |
| C18 | H34 | 1.080905 |
| C18 | C20 | 1.389153 |
| C19 | C21 | 1.377536 |
| C20 | C22 | 1.395717 |
| C21 | H35 | 1.082248 |
| C21 | C22 | 1.383261 |
| C23 | C24 | 1.513751 |
| C23 | H36 | 1.095039 |
| C23 | H37 | 1.090007 |
| C25 | H39 | 1.090128 |
| C25 | H38 | 1.089968 |
| C25 | H40 | 1.086549 |
Solvation input
| CPCM Dielectric | -0.03723977Eh |
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 | -2327.14386703 | Eh |
| Nuclear Repulsion | 2714.34869303 | Eh |
| Electronic Energy | -5041.49256006 | Eh |
| One Electron Energy | -8598.59627394 | Eh |
| Two Electron Energy | 3557.10371388 | Eh |
| Potential Energy | -4648.00119293 | Eh |
| Kinetic Energy | 2320.85732590 | Eh |
| Virial Ratio | 2.00270872 | |
| Dispersion correction | -0.019984236 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.09128 | -30.09627 | 2.99500 |
| y | 19.59761 | -17.43480 | 2.16281 |
| z | -18.40606 | 16.63020 | -1.77585 |
| μ [Debye] | 10.41872 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14386703 | Eh |
| Final Single Point Energy | -2327.16385126 | |
| CPCM Dielectric | -0.03723977 | Eh |
| Nuclear Repulsion | 2714.34869303 | Eh |
| Dispersion correction | -0.019984236 | Eh |
Report data
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