GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429061 |
| 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 | 1.664862 |
| S1 | C16 | 1.788876 |
| S1 | O6 | 1.443555 |
| S1 | O7 | 1.451187 |
| F2 | C23 | 1.337696 |
| F3 | C23 | 1.336433 |
| F4 | C23 | 1.334124 |
| O5 | C17 | 1.341428 |
| O5 | C19 | 1.408016 |
| O8 | C21 | 1.212848 |
| O9 | C25 | 1.319946 |
| O9 | C28 | 1.425763 |
| O10 | C26 | 1.320502 |
| O10 | C29 | 1.424639 |
| N11 | H30 | 1.028984 |
| N11 | C21 | 1.368613 |
| N12 | C16 | 1.311536 |
| N12 | C22 | 1.321175 |
| N13 | C24 | 1.378349 |
| N13 | H36 | 1.012332 |
| N13 | C21 | 1.374937 |
| N14 | C25 | 1.328308 |
| N14 | C24 | 1.321093 |
| N15 | C26 | 1.325300 |
| N15 | C24 | 1.320329 |
| C16 | C17 | 1.395610 |
| C17 | C18 | 1.391342 |
| C18 | H31 | 1.080832 |
| C18 | C20 | 1.382669 |
| C19 | H33 | 1.091001 |
| C19 | C23 | 1.515876 |
| C19 | H32 | 1.090771 |
| C20 | H34 | 1.081111 |
| C20 | C22 | 1.386956 |
| C22 | H35 | 1.082287 |
| C25 | C27 | 1.384858 |
| C26 | C27 | 1.390569 |
| C27 | H37 | 1.080407 |
| C28 | H38 | 1.086961 |
| C28 | H39 | 1.091222 |
| C28 | H40 | 1.090573 |
| C29 | H42 | 1.087162 |
| C29 | H43 | 1.090335 |
| C29 | H41 | 1.090092 |
Solvation input
| CPCM Dielectric | -0.05600183Eh |
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 | -1964.99071921 | Eh |
| Nuclear Repulsion | 3386.55739467 | Eh |
| Electronic Energy | -5351.54811387 | Eh |
| One Electron Energy | -9439.02287764 | Eh |
| Two Electron Energy | 4087.47476376 | Eh |
| Potential Energy | -3923.20340449 | Eh |
| Kinetic Energy | 1958.21268528 | Eh |
| Virial Ratio | 2.00346134 | |
| Dispersion correction | -0.025944764 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.32872 | -8.23397 | 0.09475 |
| y | -1.33530 | -1.74098 | -3.07628 |
| z | -0.53601 | 3.77272 | 3.23671 |
| μ [Debye] | 11.35271 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99071921 | Eh |
| Final Single Point Energy | -1965.01666397 | |
| CPCM Dielectric | -0.05600183 | Eh |
| Nuclear Repulsion | 3386.55739467 | Eh |
| Dispersion correction | -0.025944764 | Eh |
Report data
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