GENERAL INFO
| Title: | fluthiacet-methyl_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363634 |
| 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 | 1.728949 |
| S2 | C16 | 1.781399 |
| S2 | C15 | 1.768917 |
| S3 | C23 | 1.796281 |
| S3 | C20 | 1.760232 |
| F4 | C19 | 1.337227 |
| O5 | C16 | 1.206279 |
| O6 | C24 | 1.314529 |
| O6 | C25 | 1.429038 |
| O7 | C24 | 1.205019 |
| N8 | C15 | 1.358614 |
| N8 | C13 | 1.460952 |
| N8 | N9 | 1.392284 |
| N9 | C14 | 1.460870 |
| N9 | C16 | 1.347537 |
| N10 | C15 | 1.268337 |
| N10 | C17 | 1.384721 |
| C11 | C13 | 1.516325 |
| C11 | H27 | 1.090561 |
| C11 | H26 | 1.093281 |
| C11 | C12 | 1.520115 |
| C12 | H29 | 1.090592 |
| C12 | H28 | 1.093182 |
| C12 | C14 | 1.516780 |
| C13 | H31 | 1.094815 |
| C13 | H30 | 1.086713 |
| C14 | H32 | 1.087140 |
| C14 | H33 | 1.093934 |
| C17 | C18 | 1.394364 |
| C17 | C19 | 1.391367 |
| C18 | H34 | 1.081238 |
| C18 | C20 | 1.391560 |
| C19 | C21 | 1.375475 |
| C20 | C22 | 1.394048 |
| C21 | C22 | 1.384633 |
| C21 | H35 | 1.082119 |
| C23 | C24 | 1.512075 |
| C23 | H37 | 1.091500 |
| C23 | H36 | 1.095087 |
| C25 | H40 | 1.089465 |
| C25 | H39 | 1.086413 |
| C25 | H38 | 1.090699 |
Solvation input
| CPCM Dielectric | -0.03515908Eh |
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 | -2327.14292516 | Eh |
| Nuclear Repulsion | 2785.38848907 | Eh |
| Electronic Energy | -5112.53141423 | Eh |
| One Electron Energy | -8740.43418608 | Eh |
| Two Electron Energy | 3627.90277184 | Eh |
| Potential Energy | -4647.99992127 | Eh |
| Kinetic Energy | 2320.85699611 | Eh |
| Virial Ratio | 2.00270845 | |
| Dispersion correction | -0.021771953 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.07081 | -32.93744 | 2.13337 |
| y | 9.22941 | -9.91174 | -0.68233 |
| z | 8.15042 | -7.34176 | 0.80865 |
| μ [Debye] | 6.05287 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14292516 | Eh |
| Final Single Point Energy | -2327.16469712 | |
| CPCM Dielectric | -0.03515908 | Eh |
| Nuclear Repulsion | 2785.38848907 | Eh |
| Dispersion correction | -0.021771953 | Eh |
Report data
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