GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429086 |
| 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 | C16 | 1.798998 |
| S1 | O6 | 1.444007 |
| S1 | O7 | 1.439603 |
| S1 | N11 | 1.671748 |
| F2 | C23 | 1.340595 |
| F3 | C23 | 1.333822 |
| F4 | C23 | 1.336926 |
| O5 | C17 | 1.347435 |
| O5 | C19 | 1.415340 |
| O8 | C21 | 1.207543 |
| O9 | C25 | 1.320840 |
| O9 | C28 | 1.419053 |
| O10 | C29 | 1.422087 |
| O10 | C26 | 1.318450 |
| N11 | C21 | 1.366422 |
| N11 | H30 | 1.024590 |
| N12 | C22 | 1.317768 |
| N12 | C16 | 1.317429 |
| N13 | C21 | 1.385800 |
| N13 | C24 | 1.375876 |
| N13 | H36 | 1.008975 |
| N14 | C25 | 1.324713 |
| N14 | C24 | 1.321333 |
| N15 | C26 | 1.328972 |
| N15 | C24 | 1.322392 |
| C16 | C17 | 1.393052 |
| C17 | C18 | 1.393337 |
| C18 | H31 | 1.081450 |
| C18 | C20 | 1.379864 |
| C19 | H32 | 1.091451 |
| C19 | H33 | 1.089735 |
| C19 | C23 | 1.514544 |
| C20 | C22 | 1.388908 |
| C20 | H34 | 1.081093 |
| C22 | H35 | 1.083077 |
| C25 | C27 | 1.390435 |
| C26 | C27 | 1.385625 |
| C27 | H37 | 1.078999 |
| C28 | H40 | 1.090200 |
| C28 | H38 | 1.086619 |
| C28 | H39 | 1.090301 |
| C29 | H42 | 1.090811 |
| C29 | H43 | 1.086272 |
| C29 | H41 | 1.090867 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.96502505 | Eh |
| Nuclear Repulsion | 3185.65632399 | Eh |
| Electronic Energy | -5150.62134903 | Eh |
| One Electron Energy | -9037.01424213 | Eh |
| Two Electron Energy | 3886.39289310 | Eh |
| Potential Energy | -3923.22852624 | Eh |
| Kinetic Energy | 1958.26350119 | Eh |
| Virial Ratio | 2.00342218 | |
| Dispersion correction | -0.023455886 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.09075 | -34.41417 | 1.67658 |
| y | 6.46642 | -4.70279 | 1.76363 |
| z | 6.73386 | -6.04908 | 0.68477 |
| μ [Debye] | 6.42538 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.96502505 | Eh |
| Final Single Point Energy | -1964.98848093 | |
| Nuclear Repulsion | 3185.65632399 | Eh |
| Dispersion correction | -0.023455886 | Eh |
Report data
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