GENERAL INFO
| Title: | fluthiacet-methyl_CONF100_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363673 |
| 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 | 1.724059 |
| S2 | C16 | 1.783211 |
| S2 | C15 | 1.765047 |
| S3 | C23 | 1.822984 |
| S3 | C20 | 1.768463 |
| F4 | C19 | 1.335985 |
| O5 | C16 | 1.206124 |
| O6 | C24 | 1.321270 |
| O6 | C25 | 1.427812 |
| O7 | C24 | 1.205773 |
| N8 | N9 | 1.391302 |
| N8 | C15 | 1.360300 |
| N8 | C13 | 1.462288 |
| N9 | C16 | 1.346467 |
| N9 | C14 | 1.459802 |
| N10 | C15 | 1.267692 |
| N10 | C17 | 1.384829 |
| C11 | H27 | 1.090552 |
| C11 | H26 | 1.093228 |
| C11 | C12 | 1.520176 |
| C11 | C13 | 1.515966 |
| C12 | H29 | 1.090527 |
| C12 | H28 | 1.093151 |
| C12 | C14 | 1.516955 |
| C13 | H31 | 1.094905 |
| C13 | H30 | 1.086430 |
| C14 | H33 | 1.093910 |
| C14 | H32 | 1.087043 |
| C17 | C18 | 1.390763 |
| C17 | C19 | 1.394329 |
| C18 | H34 | 1.082450 |
| C18 | C20 | 1.390394 |
| C19 | C21 | 1.376953 |
| C20 | C22 | 1.394442 |
| C21 | C22 | 1.385885 |
| C21 | H35 | 1.082073 |
| C23 | C24 | 1.502567 |
| C23 | H36 | 1.088480 |
| C23 | H37 | 1.091184 |
| C25 | H40 | 1.089710 |
| C25 | H38 | 1.086551 |
| C25 | H39 | 1.090330 |
Solvation input
| CPCM Dielectric | -0.03399305Eh |
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 | -2327.14259807 | Eh |
| Nuclear Repulsion | 2727.67823357 | Eh |
| Electronic Energy | -5054.82083164 | Eh |
| One Electron Energy | -8626.05194008 | Eh |
| Two Electron Energy | 3571.23110844 | Eh |
| Potential Energy | -4648.01590230 | Eh |
| Kinetic Energy | 2320.87330422 | Eh |
| Virial Ratio | 2.00270127 | |
| Dispersion correction | -0.021206676 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.00395 | -22.59538 | 1.40857 |
| y | 1.81598 | -2.60800 | -0.79202 |
| z | -10.14198 | 8.41705 | -1.72493 |
| μ [Debye] | 6.00787 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14259807 | Eh |
| Final Single Point Energy | -2327.16380475 | |
| CPCM Dielectric | -0.03399305 | Eh |
| Nuclear Repulsion | 2727.67823357 | Eh |
| Dispersion correction | -0.021206676 | Eh |
Report data
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