GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF55_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429037 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H14F3N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N11 | 1.660929 |
| S1 | O7 | 1.446340 |
| S1 | O6 | 1.452608 |
| S1 | C16 | 1.787689 |
| F2 | C23 | 1.337555 |
| F3 | C23 | 1.337675 |
| F4 | C23 | 1.335494 |
| O5 | C17 | 1.343586 |
| O5 | C19 | 1.409847 |
| O8 | C21 | 1.215862 |
| O9 | C25 | 1.322669 |
| O9 | C28 | 1.425734 |
| O10 | C29 | 1.427237 |
| O10 | C26 | 1.322189 |
| N11 | C21 | 1.366936 |
| N11 | H30 | 1.030436 |
| N12 | C16 | 1.314120 |
| N12 | C22 | 1.321962 |
| N13 | H36 | 1.012149 |
| N13 | C21 | 1.372570 |
| N13 | C24 | 1.379721 |
| N14 | C25 | 1.326129 |
| N14 | C24 | 1.320064 |
| N15 | C24 | 1.320514 |
| N15 | C26 | 1.328166 |
| C16 | C17 | 1.394157 |
| C17 | C18 | 1.391598 |
| C18 | H31 | 1.080652 |
| C18 | C20 | 1.381605 |
| C19 | H32 | 1.090628 |
| C19 | H33 | 1.089891 |
| C19 | C23 | 1.516177 |
| C20 | C22 | 1.387181 |
| C20 | H34 | 1.080747 |
| C22 | H35 | 1.081759 |
| C25 | C27 | 1.389967 |
| C26 | C27 | 1.384077 |
| C27 | H37 | 1.080144 |
| C28 | H40 | 1.089541 |
| C28 | H39 | 1.089564 |
| C28 | H38 | 1.086485 |
| C29 | H42 | 1.089922 |
| C29 | H43 | 1.086506 |
| C29 | H41 | 1.090555 |
Solvation input
| CPCM Dielectric | -0.06855776Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| 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 | -1964.99313451 | Eh |
| Nuclear Repulsion | 3381.08041860 | Eh |
| Electronic Energy | -5346.07355311 | Eh |
| One Electron Energy | -9428.10446103 | Eh |
| Two Electron Energy | 4082.03090792 | Eh |
| Potential Energy | -3923.18325798 | Eh |
| Kinetic Energy | 1958.19012348 | Eh |
| Virial Ratio | 2.00347413 | |
| Dispersion correction | -0.026007174 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.97009 | -9.73332 | -0.76323 |
| y | -2.45989 | -2.27573 | -4.73562 |
| z | -2.79323 | 2.30019 | -0.49304 |
| μ [Debye] | 12.25657 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99313451 | Eh |
| Final Single Point Energy | -1965.01914168 | |
| CPCM Dielectric | -0.06855776 | Eh |
| Nuclear Repulsion | 3381.0804186 | Eh |
| Dispersion correction | -0.026007174 | Eh |
Report data
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