GENERAL INFO
| Title: | fluthiacet-methyl_CONF123_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363661 |
| 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 | 1.723310 |
| S2 | C16 | 1.780388 |
| S2 | C15 | 1.770204 |
| S3 | C23 | 1.821003 |
| S3 | C20 | 1.765881 |
| F4 | C19 | 1.333851 |
| O5 | C16 | 1.206051 |
| O6 | C24 | 1.322281 |
| O6 | C25 | 1.427544 |
| O7 | C24 | 1.205409 |
| N8 | C15 | 1.360240 |
| N8 | C13 | 1.462003 |
| N8 | N9 | 1.391279 |
| N9 | C16 | 1.346441 |
| N9 | C14 | 1.460347 |
| N10 | C15 | 1.268452 |
| N10 | C17 | 1.381242 |
| C11 | H27 | 1.093206 |
| C11 | H26 | 1.090675 |
| C11 | C13 | 1.516435 |
| C11 | C12 | 1.520186 |
| C12 | H28 | 1.090627 |
| C12 | H29 | 1.093137 |
| C12 | C14 | 1.516543 |
| C13 | H31 | 1.086409 |
| C13 | H30 | 1.094943 |
| C14 | H33 | 1.087114 |
| C14 | H32 | 1.093879 |
| C17 | C19 | 1.394991 |
| C17 | C18 | 1.394222 |
| C18 | H34 | 1.082656 |
| C18 | C20 | 1.391708 |
| C19 | C21 | 1.376663 |
| C20 | C22 | 1.393036 |
| C21 | H35 | 1.082049 |
| C21 | C22 | 1.385950 |
| C23 | H36 | 1.088349 |
| C23 | C24 | 1.502355 |
| C23 | H37 | 1.091594 |
| C25 | H39 | 1.090370 |
| C25 | H40 | 1.086638 |
| C25 | H38 | 1.090367 |
Solvation input
| CPCM Dielectric | -0.03491081Eh |
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 | -2327.14302580 | Eh |
| Nuclear Repulsion | 2726.12389972 | Eh |
| Electronic Energy | -5053.26692552 | Eh |
| One Electron Energy | -8622.22917754 | Eh |
| Two Electron Energy | 3568.96225202 | Eh |
| Potential Energy | -4648.00433256 | Eh |
| Kinetic Energy | 2320.86130676 | Eh |
| Virial Ratio | 2.00270663 | |
| Dispersion correction | -0.020677024 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.81604 | -29.66402 | 2.15201 |
| y | 12.27389 | -11.72638 | 0.54751 |
| z | -17.21841 | 15.46292 | -1.75548 |
| μ [Debye] | 7.19497 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.1430258 | Eh |
| Final Single Point Energy | -2327.16370282 | |
| CPCM Dielectric | -0.03491081 | Eh |
| Nuclear Repulsion | 2726.12389972 | Eh |
| Dispersion correction | -0.020677024 | Eh |
Report data
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