GENERAL INFO
| Title: | triflusulfuron_CONF658_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428583 |
| 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 | 1.781716 |
| S1 | N11 | 1.665541 |
| S1 | O5 | 1.454051 |
| S1 | O6 | 1.444629 |
| F2 | C33 | 1.337553 |
| F3 | C33 | 1.337931 |
| F4 | C33 | 1.336415 |
| O7 | C31 | 1.430703 |
| O7 | C24 | 1.315110 |
| O8 | C24 | 1.204074 |
| O9 | C25 | 1.211590 |
| O10 | C32 | 1.412698 |
| O10 | C28 | 1.331284 |
| N11 | C25 | 1.363957 |
| N11 | H52 | 1.032135 |
| N12 | C25 | 1.379229 |
| N12 | C26 | 1.370203 |
| N12 | H40 | 1.012650 |
| N13 | C29 | 1.451154 |
| N13 | C30 | 1.447616 |
| N13 | C27 | 1.329047 |
| N14 | C27 | 1.346544 |
| N14 | C26 | 1.315180 |
| N15 | C26 | 1.327351 |
| N15 | C28 | 1.320349 |
| N16 | C27 | 1.338532 |
| N16 | C28 | 1.310176 |
| C17 | C18 | 1.402094 |
| C17 | C19 | 1.401567 |
| C18 | C22 | 1.501781 |
| C18 | C20 | 1.397015 |
| C19 | C24 | 1.499050 |
| C19 | C21 | 1.384475 |
| C20 | C23 | 1.379986 |
| C20 | H34 | 1.082224 |
| C21 | C23 | 1.384648 |
| C21 | H35 | 1.082163 |
| C22 | H36 | 1.089215 |
| C22 | H38 | 1.088626 |
| C22 | H37 | 1.085993 |
| C23 | H39 | 1.081836 |
| C29 | H43 | 1.090647 |
| C29 | H41 | 1.088766 |
| C29 | H42 | 1.086787 |
| C30 | H45 | 1.090987 |
| C30 | H44 | 1.090802 |
| C30 | H46 | 1.084153 |
| C31 | H47 | 1.090766 |
| C31 | H48 | 1.090105 |
| C31 | H49 | 1.086511 |
| C32 | C33 | 1.513892 |
| C32 | H50 | 1.090426 |
| C32 | H51 | 1.090362 |
Solvation input
| CPCM Dielectric | -0.04615286Eh |
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 | -2137.15399147 | Eh |
| Nuclear Repulsion | 3932.79497926 | Eh |
| Electronic Energy | -6069.94897073 | Eh |
| One Electron Energy | -10761.61711304 | Eh |
| Two Electron Energy | 4691.66814231 | Eh |
| Potential Energy | -4266.70637894 | Eh |
| Kinetic Energy | 2129.55238747 | Eh |
| Virial Ratio | 2.00356958 | |
| Dispersion correction | -0.030619874 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.91990 | -21.78883 | 0.13107 |
| y | -18.84320 | 19.90592 | 1.06272 |
| z | -24.26537 | 23.08045 | -1.18492 |
| μ [Debye] | 4.05941 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15399147 | Eh |
| Final Single Point Energy | -2137.18461134 | |
| CPCM Dielectric | -0.04615286 | Eh |
| Nuclear Repulsion | 3932.79497926 | Eh |
| Dispersion correction | -0.030619874 | Eh |
Report data
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