GENERAL INFO
| Title: | fluthiacet-methyl_CONF19_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363580 |
| 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 | 1.727149 |
| S2 | C16 | 1.780640 |
| S2 | C15 | 1.763423 |
| S3 | C20 | 1.762605 |
| S3 | C23 | 1.804669 |
| F4 | C19 | 1.338865 |
| O5 | C16 | 1.209430 |
| O6 | C24 | 1.316774 |
| O6 | C25 | 1.430938 |
| O7 | C24 | 1.207533 |
| N8 | N9 | 1.394225 |
| N8 | C15 | 1.361010 |
| N8 | C13 | 1.463881 |
| N9 | C14 | 1.459540 |
| N9 | C16 | 1.343473 |
| N10 | C15 | 1.271697 |
| N10 | C17 | 1.389845 |
| C11 | H26 | 1.089996 |
| C11 | C13 | 1.515276 |
| C11 | C12 | 1.519541 |
| C11 | H27 | 1.092688 |
| C12 | H28 | 1.089914 |
| C12 | H29 | 1.092503 |
| C12 | C14 | 1.515996 |
| C13 | H31 | 1.085728 |
| C13 | H30 | 1.094084 |
| C14 | H32 | 1.092985 |
| C14 | H33 | 1.086522 |
| C17 | C18 | 1.390854 |
| C17 | C19 | 1.391542 |
| C18 | H34 | 1.081557 |
| C18 | C20 | 1.390979 |
| C19 | C21 | 1.376700 |
| C20 | C22 | 1.394059 |
| C21 | H35 | 1.081960 |
| C21 | C22 | 1.384793 |
| C23 | H37 | 1.088823 |
| C23 | C24 | 1.510691 |
| C23 | H36 | 1.094588 |
| C25 | H38 | 1.089110 |
| C25 | H39 | 1.085612 |
| C25 | H40 | 1.089643 |
Solvation input
| CPCM Dielectric | -0.04114042Eh |
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 | -2327.13642305 | Eh |
| Nuclear Repulsion | 2782.06207789 | Eh |
| Electronic Energy | -5109.19850094 | Eh |
| One Electron Energy | -8734.14195237 | Eh |
| Two Electron Energy | 3624.94345143 | Eh |
| Potential Energy | -4647.98916825 | Eh |
| Kinetic Energy | 2320.85274520 | Eh |
| Virial Ratio | 2.00270749 | |
| Dispersion correction | -0.021601751 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.06536 | -30.30798 | 1.75738 |
| y | 9.18460 | -9.50511 | -0.32052 |
| z | 11.35360 | -9.95079 | 1.40281 |
| μ [Debye] | 5.77330 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13642305 | Eh |
| Final Single Point Energy | -2327.1580248 | |
| CPCM Dielectric | -0.04114042 | Eh |
| Nuclear Repulsion | 2782.06207789 | Eh |
| Dispersion correction | -0.021601751 | Eh |
Report data
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