GENERAL INFO
| Title: | fluthiacet-methyl_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363581 |
| 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 | 1.726969 |
| S2 | C16 | 1.779546 |
| S2 | C15 | 1.761980 |
| S3 | C20 | 1.762457 |
| S3 | C23 | 1.804526 |
| F4 | C19 | 1.338614 |
| O5 | C16 | 1.209836 |
| O6 | C24 | 1.316557 |
| O6 | C25 | 1.430857 |
| O7 | C24 | 1.207641 |
| N8 | N9 | 1.394235 |
| N8 | C15 | 1.361038 |
| N8 | C13 | 1.464223 |
| N9 | C14 | 1.460339 |
| N9 | C16 | 1.343476 |
| N10 | C15 | 1.271918 |
| N10 | C17 | 1.390021 |
| C11 | H26 | 1.089840 |
| C11 | C13 | 1.515049 |
| C11 | C12 | 1.519572 |
| C11 | H27 | 1.092699 |
| C12 | H29 | 1.092427 |
| C12 | C14 | 1.515921 |
| C12 | H28 | 1.089801 |
| C13 | H31 | 1.085546 |
| C13 | H30 | 1.093917 |
| C14 | H32 | 1.092828 |
| C14 | H33 | 1.086417 |
| C17 | C18 | 1.390739 |
| C17 | C19 | 1.391609 |
| C18 | H34 | 1.081787 |
| C18 | C20 | 1.391321 |
| C19 | C21 | 1.376276 |
| C20 | C22 | 1.393981 |
| C21 | H35 | 1.081925 |
| C21 | C22 | 1.385083 |
| C23 | H37 | 1.088591 |
| C23 | C24 | 1.510570 |
| C23 | H36 | 1.094377 |
| C25 | H40 | 1.089438 |
| C25 | H38 | 1.085295 |
| C25 | H39 | 1.089886 |
Solvation input
| CPCM Dielectric | -0.04114636Eh |
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 | -2327.13638154 | Eh |
| Nuclear Repulsion | 2783.55418249 | Eh |
| Electronic Energy | -5110.69056403 | Eh |
| One Electron Energy | -8737.15800547 | Eh |
| Two Electron Energy | 3626.46744143 | Eh |
| Potential Energy | -4647.99371698 | Eh |
| Kinetic Energy | 2320.85733544 | Eh |
| Virial Ratio | 2.00270549 | |
| Dispersion correction | -0.021635239 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.09089 | -30.34052 | 1.75037 |
| y | 9.17494 | -9.48477 | -0.30983 |
| z | 11.26010 | -9.86782 | 1.39228 |
| μ [Debye] | 5.73920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13638154 | Eh |
| Final Single Point Energy | -2327.15801678 | |
| CPCM Dielectric | -0.04114636 | Eh |
| Nuclear Repulsion | 2783.55418249 | Eh |
| Dispersion correction | -0.021635239 | Eh |
Report data
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