GENERAL INFO
| Title: | fluthiacet-methyl_CONF67_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363548 |
| 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 | 1.723886 |
| S2 | C16 | 1.779297 |
| S2 | C15 | 1.766575 |
| S3 | C20 | 1.767027 |
| S3 | C23 | 1.825179 |
| F4 | C19 | 1.334494 |
| O5 | C16 | 1.210127 |
| O6 | C25 | 1.429399 |
| O6 | C24 | 1.322157 |
| O7 | C24 | 1.207861 |
| N8 | N9 | 1.393400 |
| N8 | C15 | 1.360658 |
| N8 | C13 | 1.464710 |
| N9 | C14 | 1.460494 |
| N9 | C16 | 1.343070 |
| N10 | C15 | 1.272132 |
| N10 | C17 | 1.386678 |
| C11 | C12 | 1.519435 |
| C11 | H26 | 1.092804 |
| C11 | C13 | 1.515287 |
| C11 | H27 | 1.090063 |
| C12 | H29 | 1.090128 |
| C12 | C14 | 1.515154 |
| C12 | H28 | 1.092506 |
| C13 | H31 | 1.094001 |
| C13 | H30 | 1.085756 |
| C14 | H32 | 1.086560 |
| C14 | H33 | 1.092840 |
| C17 | C18 | 1.391225 |
| C17 | C19 | 1.393159 |
| C18 | H34 | 1.083057 |
| C18 | C20 | 1.390638 |
| C19 | C21 | 1.376588 |
| C20 | C22 | 1.391749 |
| C21 | C22 | 1.387020 |
| C21 | H35 | 1.081967 |
| C23 | H37 | 1.089228 |
| C23 | H36 | 1.089590 |
| C23 | C24 | 1.502577 |
| C25 | H38 | 1.085815 |
| C25 | H39 | 1.089524 |
| C25 | H40 | 1.089567 |
Solvation input
| CPCM Dielectric | -0.04348631Eh |
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 | -2327.13619824 | Eh |
| Nuclear Repulsion | 2775.84148725 | Eh |
| Electronic Energy | -5102.97768549 | Eh |
| One Electron Energy | -8721.08215331 | Eh |
| Two Electron Energy | 3618.10446782 | Eh |
| Potential Energy | -4647.99842370 | Eh |
| Kinetic Energy | 2320.86222547 | Eh |
| Virial Ratio | 2.00270329 | |
| Dispersion correction | -0.022540355 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.80257 | -28.25284 | 3.54973 |
| y | 0.40734 | -2.25691 | -1.84957 |
| z | 2.52208 | -2.37483 | 0.14725 |
| μ [Debye] | 10.18089 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13619824 | Eh |
| Final Single Point Energy | -2327.15873859 | |
| CPCM Dielectric | -0.04348631 | Eh |
| Nuclear Repulsion | 2775.84148725 | Eh |
| Dispersion correction | -0.022540355 | Eh |
Report data
This HTML file
