GENERAL INFO
| Title: | fluthiacet-methyl_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363607 |
| 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 | 1.723950 |
| S2 | C16 | 1.782387 |
| S2 | C15 | 1.764918 |
| S3 | C23 | 1.826016 |
| S3 | C20 | 1.768419 |
| F4 | C19 | 1.337510 |
| O5 | C16 | 1.205999 |
| O6 | C24 | 1.322869 |
| O6 | C25 | 1.426980 |
| O7 | C24 | 1.205061 |
| N8 | C13 | 1.463263 |
| N8 | N9 | 1.391802 |
| N8 | C15 | 1.361952 |
| N9 | C14 | 1.459157 |
| N9 | C16 | 1.346245 |
| N10 | C15 | 1.268425 |
| N10 | C17 | 1.383745 |
| C11 | C12 | 1.520497 |
| C11 | H26 | 1.093079 |
| C11 | H27 | 1.090615 |
| C11 | C13 | 1.516543 |
| C12 | C14 | 1.516309 |
| C12 | H28 | 1.093132 |
| C12 | H29 | 1.090598 |
| C13 | H30 | 1.086294 |
| C13 | H31 | 1.094925 |
| C14 | H32 | 1.087068 |
| C14 | H33 | 1.094001 |
| C17 | C18 | 1.391781 |
| C17 | C19 | 1.394664 |
| C18 | H34 | 1.082645 |
| C18 | C20 | 1.388867 |
| C19 | C21 | 1.377354 |
| C20 | C22 | 1.393841 |
| C21 | H35 | 1.082146 |
| C21 | C22 | 1.385210 |
| C23 | C24 | 1.504642 |
| C23 | H37 | 1.089231 |
| C23 | H36 | 1.090059 |
| C25 | H40 | 1.086817 |
| C25 | H38 | 1.090384 |
| C25 | H39 | 1.090459 |
Solvation input
| CPCM Dielectric | -0.03464457Eh |
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 | -2327.14133973 | Eh |
| Nuclear Repulsion | 2772.21025921 | Eh |
| Electronic Energy | -5099.35159894 | Eh |
| One Electron Energy | -8713.94867226 | Eh |
| Two Electron Energy | 3614.59707331 | Eh |
| Potential Energy | -4648.01477417 | Eh |
| Kinetic Energy | 2320.87343444 | Eh |
| Virial Ratio | 2.00270067 | |
| Dispersion correction | -0.022458875 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.74684 | -27.45783 | 3.28901 |
| y | 2.44447 | -3.54192 | -1.09746 |
| z | 12.48819 | -10.95473 | 1.53347 |
| μ [Debye] | 9.63657 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14133973 | Eh |
| Final Single Point Energy | -2327.16379861 | |
| CPCM Dielectric | -0.03464457 | Eh |
| Nuclear Repulsion | 2772.21025921 | Eh |
| Dispersion correction | -0.022458875 | Eh |
Report data
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