GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429058 |
| 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 | 1.666533 |
| S1 | C16 | 1.790619 |
| S1 | O6 | 1.443889 |
| S1 | O7 | 1.451066 |
| F2 | C23 | 1.337866 |
| F3 | C23 | 1.338444 |
| F4 | C23 | 1.335507 |
| O5 | C17 | 1.342082 |
| O5 | C19 | 1.408200 |
| O8 | C21 | 1.213119 |
| O9 | C25 | 1.320038 |
| O9 | C28 | 1.425551 |
| O10 | C26 | 1.321221 |
| O10 | C29 | 1.425177 |
| N11 | H30 | 1.028190 |
| N11 | C21 | 1.368289 |
| N12 | C16 | 1.311954 |
| N12 | C22 | 1.320868 |
| N13 | C24 | 1.377528 |
| N13 | H36 | 1.012296 |
| N13 | C21 | 1.374334 |
| N14 | C25 | 1.328609 |
| N14 | C24 | 1.321353 |
| N15 | C26 | 1.324971 |
| N15 | C24 | 1.320446 |
| C16 | C17 | 1.395474 |
| C17 | C18 | 1.391489 |
| C18 | C20 | 1.382546 |
| C18 | H31 | 1.080659 |
| C19 | H33 | 1.092088 |
| C19 | C23 | 1.516305 |
| C19 | H32 | 1.090754 |
| C20 | C22 | 1.387380 |
| C20 | H34 | 1.081220 |
| C22 | H35 | 1.082495 |
| C25 | C27 | 1.385877 |
| C26 | C27 | 1.390330 |
| C27 | H37 | 1.080505 |
| C28 | H40 | 1.087060 |
| C28 | H38 | 1.091115 |
| C28 | H39 | 1.090779 |
| C29 | H42 | 1.090286 |
| C29 | H43 | 1.090524 |
| C29 | H41 | 1.087355 |
Solvation input
| CPCM Dielectric | -0.05610814Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.99138142 | Eh |
| Nuclear Repulsion | 3363.79393576 | Eh |
| Electronic Energy | -5328.78531718 | Eh |
| One Electron Energy | -9393.73700794 | Eh |
| Two Electron Energy | 4064.95169076 | Eh |
| Potential Energy | -3923.16959095 | Eh |
| Kinetic Energy | 1958.17820953 | Eh |
| Virial Ratio | 2.00347934 | |
| Dispersion correction | -0.025316292 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.41681 | -9.49463 | -0.07781 |
| y | -1.43030 | -1.51996 | -2.95026 |
| z | -1.22580 | 4.39141 | 3.16560 |
| μ [Debye] | 11.00077 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99138142 | Eh |
| Final Single Point Energy | -1965.01669771 | |
| CPCM Dielectric | -0.05610814 | Eh |
| Nuclear Repulsion | 3363.79393576 | Eh |
| Dispersion correction | -0.025316292 | Eh |
Report data
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