GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF136_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429077 |
| 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 | 1.660721 |
| S1 | C16 | 1.790079 |
| S1 | O6 | 1.443553 |
| S1 | O7 | 1.450260 |
| F2 | C23 | 1.336234 |
| F3 | C23 | 1.336565 |
| F4 | C23 | 1.337775 |
| O5 | C17 | 1.342099 |
| O5 | C19 | 1.410203 |
| O8 | C21 | 1.212140 |
| O9 | C28 | 1.426239 |
| O9 | C25 | 1.319158 |
| O10 | C26 | 1.319978 |
| O10 | C29 | 1.424585 |
| N11 | H30 | 1.029692 |
| N11 | C21 | 1.368252 |
| N12 | C16 | 1.312015 |
| N12 | C22 | 1.322004 |
| N13 | C24 | 1.377793 |
| N13 | C21 | 1.375784 |
| N13 | H36 | 1.012103 |
| N14 | C24 | 1.322162 |
| N14 | C25 | 1.329611 |
| N15 | C24 | 1.320182 |
| N15 | C26 | 1.325495 |
| C16 | C17 | 1.395752 |
| C17 | C18 | 1.391097 |
| C18 | H31 | 1.081076 |
| C18 | C20 | 1.383150 |
| C19 | H33 | 1.091679 |
| C19 | C23 | 1.514379 |
| C19 | H32 | 1.092827 |
| C20 | H34 | 1.081181 |
| C20 | C22 | 1.387351 |
| C22 | H35 | 1.082323 |
| C25 | C27 | 1.384899 |
| C26 | C27 | 1.390655 |
| C27 | H37 | 1.080462 |
| C28 | H39 | 1.090426 |
| C28 | H40 | 1.087134 |
| C28 | H38 | 1.090320 |
| C29 | H42 | 1.090264 |
| C29 | H43 | 1.086964 |
| C29 | H41 | 1.090339 |
Solvation input
| CPCM Dielectric | -0.05728637Eh |
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 | -1964.99372749 | Eh |
| Nuclear Repulsion | 3287.62675040 | Eh |
| Electronic Energy | -5252.62047789 | Eh |
| One Electron Energy | -9239.98237616 | Eh |
| Two Electron Energy | 3987.36189828 | Eh |
| Potential Energy | -3923.18873303 | Eh |
| Kinetic Energy | 1958.19500554 | Eh |
| Virial Ratio | 2.00347193 | |
| Dispersion correction | -0.024926913 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.88851 | -15.29371 | 0.59481 |
| y | -9.66124 | 5.37815 | -4.28309 |
| z | -10.53076 | 12.25468 | 1.72392 |
| μ [Debye] | 11.83250 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99372749 | Eh |
| Final Single Point Energy | -1965.0186544 | |
| CPCM Dielectric | -0.05728637 | Eh |
| Nuclear Repulsion | 3287.6267504 | Eh |
| Dispersion correction | -0.024926913 | Eh |
Report data
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