GENERAL INFO
| Title: | fluthiacet-methyl_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363675 |
| 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 | 1.728551 |
| S2 | C16 | 1.781367 |
| S2 | C15 | 1.769177 |
| S3 | C23 | 1.798812 |
| S3 | C20 | 1.760781 |
| F4 | C19 | 1.337248 |
| O5 | C16 | 1.206278 |
| O6 | C24 | 1.316237 |
| O6 | C25 | 1.429968 |
| O7 | C24 | 1.205188 |
| N8 | N9 | 1.392317 |
| N8 | C15 | 1.360339 |
| N8 | C13 | 1.462510 |
| N9 | C16 | 1.346850 |
| N9 | C14 | 1.459607 |
| N10 | C15 | 1.268583 |
| N10 | C17 | 1.383437 |
| C11 | C13 | 1.516192 |
| C11 | H27 | 1.090357 |
| C11 | H26 | 1.092995 |
| C11 | C12 | 1.520533 |
| C12 | H28 | 1.092990 |
| C12 | C14 | 1.516087 |
| C12 | H29 | 1.090285 |
| C13 | H31 | 1.094922 |
| C13 | H30 | 1.086312 |
| C14 | H33 | 1.093860 |
| C14 | H32 | 1.086899 |
| C17 | C19 | 1.390919 |
| C17 | C18 | 1.395108 |
| C18 | H34 | 1.081535 |
| C18 | C20 | 1.391226 |
| C19 | C21 | 1.375639 |
| C20 | C22 | 1.394209 |
| C21 | H35 | 1.082102 |
| C21 | C22 | 1.384799 |
| C23 | C24 | 1.513237 |
| C23 | H36 | 1.090243 |
| C23 | H37 | 1.095071 |
| C25 | H38 | 1.087192 |
| C25 | H39 | 1.087989 |
| C25 | H40 | 1.088973 |
Solvation input
| CPCM Dielectric | -0.03379175Eh |
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 | -2327.14204088 | Eh |
| Nuclear Repulsion | 2786.31943757 | Eh |
| Electronic Energy | -5113.46147845 | Eh |
| One Electron Energy | -8742.59088343 | Eh |
| Two Electron Energy | 3629.12940498 | Eh |
| Potential Energy | -4647.99642249 | Eh |
| Kinetic Energy | 2320.85438161 | Eh |
| Virial Ratio | 2.00270920 | |
| Dispersion correction | -0.021700702 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.85032 | -32.89485 | 1.95547 |
| y | 9.31570 | -9.76143 | -0.44573 |
| z | -7.11365 | 6.33660 | -0.77705 |
| μ [Debye] | 5.46714 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14204088 | Eh |
| Final Single Point Energy | -2327.16374159 | |
| CPCM Dielectric | -0.03379175 | Eh |
| Nuclear Repulsion | 2786.31943757 | Eh |
| Dispersion correction | -0.021700702 | Eh |
Report data
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