GENERAL INFO
| Title: | fluthiacet-methyl_CONF101_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363603 |
| 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 | 1.722819 |
| S2 | C16 | 1.780495 |
| S2 | C15 | 1.765818 |
| S3 | C23 | 1.824414 |
| S3 | C20 | 1.767291 |
| F4 | C19 | 1.333428 |
| O5 | C16 | 1.209704 |
| O6 | C24 | 1.321065 |
| O6 | C25 | 1.430309 |
| O7 | C24 | 1.207196 |
| N8 | N9 | 1.393705 |
| N8 | C15 | 1.363079 |
| N8 | C13 | 1.466038 |
| N9 | C14 | 1.460437 |
| N9 | C16 | 1.343111 |
| N10 | C17 | 1.382441 |
| N10 | C15 | 1.271723 |
| C11 | H26 | 1.090215 |
| C11 | C13 | 1.515433 |
| C11 | C12 | 1.519822 |
| C11 | H27 | 1.092690 |
| C12 | H28 | 1.090142 |
| C12 | H29 | 1.092576 |
| C12 | C14 | 1.515823 |
| C13 | H30 | 1.094152 |
| C13 | H31 | 1.085435 |
| C14 | H32 | 1.093064 |
| C14 | H33 | 1.086489 |
| C17 | C19 | 1.394167 |
| C17 | C18 | 1.393028 |
| C18 | C20 | 1.392458 |
| C18 | H34 | 1.082797 |
| C19 | C21 | 1.375996 |
| C20 | C22 | 1.392249 |
| C21 | H35 | 1.082000 |
| C21 | C22 | 1.386401 |
| C23 | C24 | 1.503358 |
| C23 | H36 | 1.091627 |
| C23 | H37 | 1.087477 |
| C25 | H40 | 1.090112 |
| C25 | H39 | 1.085849 |
| C25 | H38 | 1.089671 |
Solvation input
| CPCM Dielectric | -0.04137126Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2327.13573113 | Eh |
| Nuclear Repulsion | 2760.66393580 | Eh |
| Electronic Energy | -5087.79966693 | Eh |
| One Electron Energy | -8691.12083631 | Eh |
| Two Electron Energy | 3603.32116938 | Eh |
| Potential Energy | -4647.98917799 | Eh |
| Kinetic Energy | 2320.85344685 | Eh |
| Virial Ratio | 2.00270689 | |
| Dispersion correction | -0.022123010 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.22570 | -28.68668 | 2.53903 |
| y | 8.43548 | -7.97614 | 0.45934 |
| z | 18.28145 | -16.21124 | 2.07021 |
| μ [Debye] | 8.40848 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13573113 | Eh |
| Final Single Point Energy | -2327.15785414 | |
| CPCM Dielectric | -0.04137126 | Eh |
| Nuclear Repulsion | 2760.6639358 | Eh |
| Dispersion correction | -0.022123010 | Eh |
Report data
This HTML file
