GENERAL INFO
| Title: | fluthiacet-methyl_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363626 |
| 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 | 1.728544 |
| S2 | C16 | 1.782060 |
| S2 | C15 | 1.764870 |
| S3 | C20 | 1.763373 |
| S3 | C23 | 1.805426 |
| F4 | C19 | 1.339171 |
| O5 | C16 | 1.206243 |
| O6 | C24 | 1.318892 |
| O6 | C25 | 1.428452 |
| O7 | C24 | 1.205316 |
| N8 | N9 | 1.391860 |
| N8 | C15 | 1.361483 |
| N8 | C13 | 1.462566 |
| N9 | C14 | 1.459504 |
| N9 | C16 | 1.346340 |
| N10 | C15 | 1.267466 |
| N10 | C17 | 1.384614 |
| C11 | H26 | 1.090750 |
| C11 | C13 | 1.516014 |
| C11 | C12 | 1.519973 |
| C11 | H27 | 1.093259 |
| C12 | H29 | 1.093183 |
| C12 | C14 | 1.516783 |
| C12 | H28 | 1.090690 |
| C13 | H30 | 1.094933 |
| C13 | H31 | 1.086453 |
| C14 | H32 | 1.094005 |
| C14 | H33 | 1.087088 |
| C17 | C18 | 1.393598 |
| C17 | C19 | 1.392086 |
| C18 | C20 | 1.389542 |
| C18 | H34 | 1.080220 |
| C19 | C21 | 1.377231 |
| C20 | C22 | 1.396153 |
| C21 | H35 | 1.082355 |
| C21 | C22 | 1.382756 |
| C23 | H37 | 1.088978 |
| C23 | C24 | 1.509188 |
| C23 | H36 | 1.093688 |
| C25 | H40 | 1.090147 |
| C25 | H38 | 1.086424 |
| C25 | H39 | 1.090266 |
Solvation input
| CPCM Dielectric | -0.03353059Eh |
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 | -2327.14309470 | Eh |
| Nuclear Repulsion | 2710.53897157 | Eh |
| Electronic Energy | -5037.68206627 | Eh |
| One Electron Energy | -8591.33701050 | Eh |
| Two Electron Energy | 3553.65494423 | Eh |
| Potential Energy | -4648.00035808 | Eh |
| Kinetic Energy | 2320.85726338 | Eh |
| Virial Ratio | 2.00270841 | |
| Dispersion correction | -0.019691785 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.07897 | -27.77586 | 1.30310 |
| y | 15.36127 | -14.66724 | 0.69402 |
| z | 14.16956 | -12.23251 | 1.93705 |
| μ [Debye] | 6.19067 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.1430947 | Eh |
| Final Single Point Energy | -2327.16278648 | |
| CPCM Dielectric | -0.03353059 | Eh |
| Nuclear Repulsion | 2710.53897157 | Eh |
| Dispersion correction | -0.019691785 | Eh |
Report data
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