GENERAL INFO
| Title: | triflusulfuron_CONF870_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428555 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19F3N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C17 | 1.782877 |
| S1 | N11 | 1.667007 |
| S1 | O6 | 1.452175 |
| S1 | O5 | 1.444436 |
| F2 | C33 | 1.336086 |
| F3 | C33 | 1.337352 |
| F4 | C33 | 1.338809 |
| O7 | C31 | 1.430855 |
| O7 | C24 | 1.316163 |
| O8 | C24 | 1.202560 |
| O9 | C25 | 1.211696 |
| O10 | C32 | 1.413260 |
| O10 | C28 | 1.329243 |
| N11 | C25 | 1.363889 |
| N11 | H52 | 1.029463 |
| N12 | C25 | 1.378571 |
| N12 | C26 | 1.371277 |
| N12 | H40 | 1.012518 |
| N13 | C29 | 1.446795 |
| N13 | C30 | 1.446492 |
| N13 | C27 | 1.331200 |
| N14 | C27 | 1.339038 |
| N14 | C26 | 1.314958 |
| N15 | C26 | 1.328821 |
| N15 | C28 | 1.327698 |
| N16 | C27 | 1.346550 |
| N16 | C28 | 1.302871 |
| C17 | C18 | 1.403285 |
| C17 | C19 | 1.402832 |
| C18 | C22 | 1.501941 |
| C18 | C20 | 1.396961 |
| C19 | C24 | 1.499795 |
| C19 | C21 | 1.384848 |
| C20 | C23 | 1.379459 |
| C20 | H34 | 1.082200 |
| C21 | C23 | 1.383988 |
| C21 | H35 | 1.082248 |
| C22 | H37 | 1.089291 |
| C22 | H38 | 1.088385 |
| C22 | H36 | 1.085660 |
| C23 | H39 | 1.081891 |
| C29 | H42 | 1.091528 |
| C29 | H41 | 1.091427 |
| C29 | H43 | 1.083707 |
| C30 | H45 | 1.092285 |
| C30 | H46 | 1.090437 |
| C30 | H44 | 1.083971 |
| C31 | H49 | 1.089969 |
| C31 | H48 | 1.089138 |
| C31 | H47 | 1.084452 |
| C32 | C33 | 1.514789 |
| C32 | H51 | 1.090369 |
| C32 | H50 | 1.089932 |
Solvation input
| CPCM Dielectric | -0.04918856Eh |
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 | -2137.15371537 | Eh |
| Nuclear Repulsion | 3964.33573447 | Eh |
| Electronic Energy | -6101.48944984 | Eh |
| One Electron Energy | -10823.90980324 | Eh |
| Two Electron Energy | 4722.42035340 | Eh |
| Potential Energy | -4266.70553229 | Eh |
| Kinetic Energy | 2129.55181692 | Eh |
| Virial Ratio | 2.00356972 | |
| Dispersion correction | -0.030893073 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.17346 | -1.02649 | -4.19996 |
| y | -23.95506 | 23.26182 | -0.69324 |
| z | -5.65529 | 3.15203 | -2.50326 |
| μ [Debye] | 12.55209 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15371537 | Eh |
| Final Single Point Energy | -2137.18460844 | |
| CPCM Dielectric | -0.04918856 | Eh |
| Nuclear Repulsion | 3964.33573447 | Eh |
| Dispersion correction | -0.030893073 | Eh |
Report data
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