GENERAL INFO
| Title: | triflusulfuron_CONF955_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428533 |
| 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 | 1.773021 |
| S1 | N11 | 1.663601 |
| S1 | O6 | 1.450248 |
| S1 | O5 | 1.448955 |
| F2 | C33 | 1.336902 |
| F3 | C33 | 1.337276 |
| F4 | C33 | 1.336913 |
| O7 | C31 | 1.429405 |
| O7 | C24 | 1.315390 |
| O8 | C24 | 1.202762 |
| O9 | C25 | 1.209919 |
| O10 | C32 | 1.412429 |
| O10 | C28 | 1.329759 |
| N11 | C25 | 1.369107 |
| N11 | H52 | 1.034404 |
| N12 | C25 | 1.379640 |
| N12 | C26 | 1.371105 |
| N12 | H40 | 1.012823 |
| N13 | C29 | 1.451636 |
| N13 | C30 | 1.447921 |
| N13 | C27 | 1.328886 |
| N14 | C27 | 1.346315 |
| N14 | C26 | 1.315027 |
| N15 | C26 | 1.326461 |
| N15 | C28 | 1.320680 |
| N16 | C27 | 1.338097 |
| N16 | C28 | 1.310722 |
| C17 | C18 | 1.402816 |
| C17 | C19 | 1.395788 |
| C18 | C22 | 1.500387 |
| C18 | C20 | 1.391791 |
| C19 | C24 | 1.501590 |
| C19 | C21 | 1.387209 |
| C20 | C23 | 1.383266 |
| C20 | H34 | 1.082358 |
| C21 | C23 | 1.382777 |
| C21 | H35 | 1.082343 |
| C22 | H38 | 1.089258 |
| C22 | H37 | 1.088772 |
| C22 | H36 | 1.087533 |
| C23 | H39 | 1.081808 |
| C29 | H42 | 1.090207 |
| C29 | H43 | 1.090133 |
| C29 | H41 | 1.086638 |
| C30 | H44 | 1.090968 |
| C30 | H46 | 1.090551 |
| C30 | H45 | 1.084255 |
| C31 | H48 | 1.090351 |
| C31 | H47 | 1.090212 |
| C31 | H49 | 1.086193 |
| C32 | C33 | 1.513036 |
| C32 | H51 | 1.090780 |
| C32 | H50 | 1.089700 |
Solvation input
| CPCM Dielectric | -0.05458912Eh |
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 | -2137.15474340 | Eh |
| Nuclear Repulsion | 3854.77543874 | Eh |
| Electronic Energy | -5991.93018214 | Eh |
| One Electron Energy | -10604.83141264 | Eh |
| Two Electron Energy | 4612.90123050 | Eh |
| Potential Energy | -4266.73443885 | Eh |
| Kinetic Energy | 2129.57969546 | Eh |
| Virial Ratio | 2.00355706 | |
| Dispersion correction | -0.029193927 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.85319 | -20.67810 | -1.82492 |
| y | -28.18307 | 28.46988 | 0.28681 |
| z | -8.19306 | 9.54612 | 1.35306 |
| μ [Debye] | 5.82031 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.1547434 | Eh |
| Final Single Point Energy | -2137.18393732 | |
| CPCM Dielectric | -0.05458912 | Eh |
| Nuclear Repulsion | 3854.77543874 | Eh |
| Dispersion correction | -0.029193927 | Eh |
Report data
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