GENERAL INFO
| Title: | fluthiacet-methyl_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363621 |
| 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 | 1.728398 |
| S2 | C16 | 1.782857 |
| S2 | C15 | 1.765667 |
| S3 | C20 | 1.761453 |
| S3 | C23 | 1.798949 |
| F4 | C19 | 1.339545 |
| O5 | C16 | 1.205902 |
| O6 | C25 | 1.429176 |
| O6 | C24 | 1.315316 |
| O7 | C24 | 1.205226 |
| N8 | N9 | 1.391259 |
| N8 | C15 | 1.358924 |
| N8 | C13 | 1.460627 |
| N9 | C14 | 1.461211 |
| N9 | C16 | 1.347594 |
| N10 | C15 | 1.267810 |
| N10 | C17 | 1.385369 |
| C11 | H26 | 1.090467 |
| C11 | C13 | 1.516236 |
| C11 | C12 | 1.520141 |
| C11 | H27 | 1.093209 |
| C12 | H28 | 1.090543 |
| C12 | C14 | 1.517206 |
| C12 | H29 | 1.093002 |
| C13 | H30 | 1.094737 |
| C13 | H31 | 1.086524 |
| C14 | H32 | 1.093967 |
| C14 | H33 | 1.086989 |
| C17 | C19 | 1.392097 |
| C17 | C18 | 1.393572 |
| C18 | C20 | 1.389769 |
| C18 | H34 | 1.081517 |
| C19 | C21 | 1.377409 |
| C20 | C22 | 1.395395 |
| C21 | C22 | 1.383130 |
| C21 | H35 | 1.082261 |
| C23 | H36 | 1.090076 |
| C23 | C24 | 1.512204 |
| C23 | H37 | 1.094779 |
| C25 | H40 | 1.089983 |
| C25 | H39 | 1.089749 |
| C25 | H38 | 1.086171 |
Solvation input
| CPCM Dielectric | -0.03466321Eh |
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 | -2327.14301387 | Eh |
| Nuclear Repulsion | 2720.01274319 | Eh |
| Electronic Energy | -5047.15575706 | Eh |
| One Electron Energy | -8609.81712573 | Eh |
| Two Electron Energy | 3562.66136867 | Eh |
| Potential Energy | -4648.00034149 | Eh |
| Kinetic Energy | 2320.85732762 | Eh |
| Virial Ratio | 2.00270835 | |
| Dispersion correction | -0.020282094 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.26179 | -27.62929 | 1.63250 |
| y | 23.34088 | -21.46916 | 1.87172 |
| z | 5.59295 | -4.42501 | 1.16794 |
| μ [Debye] | 6.97604 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14301387 | Eh |
| Final Single Point Energy | -2327.16329597 | |
| CPCM Dielectric | -0.03466321 | Eh |
| Nuclear Repulsion | 2720.01274319 | Eh |
| Dispersion correction | -0.020282094 | Eh |
Report data
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