GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429094 |
| 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 | O6 | 1.439804 |
| S1 | O7 | 1.444199 |
| S1 | C16 | 1.798430 |
| S1 | N11 | 1.668167 |
| F2 | C23 | 1.334281 |
| F3 | C23 | 1.340142 |
| F4 | C23 | 1.337016 |
| O5 | C19 | 1.414525 |
| O5 | C17 | 1.347833 |
| O8 | C21 | 1.207497 |
| O9 | C25 | 1.318821 |
| O9 | C28 | 1.422484 |
| O10 | C26 | 1.320633 |
| O10 | C29 | 1.419240 |
| N11 | C21 | 1.365464 |
| N11 | H30 | 1.025482 |
| N12 | C22 | 1.317480 |
| N12 | C16 | 1.317993 |
| N13 | C21 | 1.386620 |
| N13 | C24 | 1.376304 |
| N13 | H36 | 1.008907 |
| N14 | C25 | 1.329121 |
| N14 | C24 | 1.322576 |
| N15 | C26 | 1.325088 |
| N15 | C24 | 1.321157 |
| C16 | C17 | 1.393057 |
| C17 | C18 | 1.393324 |
| C18 | C20 | 1.379409 |
| C18 | H31 | 1.081432 |
| C19 | H33 | 1.091395 |
| C19 | H32 | 1.089795 |
| C19 | C23 | 1.515118 |
| C20 | C22 | 1.389089 |
| C20 | H34 | 1.081060 |
| C22 | H35 | 1.082970 |
| C25 | C27 | 1.385253 |
| C26 | C27 | 1.390831 |
| C27 | H37 | 1.078969 |
| C28 | H38 | 1.090660 |
| C28 | H39 | 1.086236 |
| C28 | H40 | 1.090897 |
| C29 | H42 | 1.090273 |
| C29 | H41 | 1.086578 |
| C29 | H43 | 1.090300 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.96498166 | Eh |
| Nuclear Repulsion | 3188.59131507 | Eh |
| Electronic Energy | -5153.55629673 | Eh |
| One Electron Energy | -9042.92127657 | Eh |
| Two Electron Energy | 3889.36497984 | Eh |
| Potential Energy | -3923.23410292 | Eh |
| Kinetic Energy | 1958.26912126 | Eh |
| Virial Ratio | 2.00341927 | |
| Dispersion correction | -0.023516407 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.38033 | -33.69371 | 1.68662 |
| y | 4.30066 | -4.82497 | -0.52431 |
| z | 7.03021 | -5.43237 | 1.59785 |
| μ [Debye] | 6.05391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.96498166 | Eh |
| Final Single Point Energy | -1964.98849807 | |
| Nuclear Repulsion | 3188.59131507 | Eh |
| Dispersion correction | -0.023516407 | Eh |
Report data
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