GENERAL INFO
| Title: | triflusulfuron_CONF923_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428547 |
| 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 | 1.783678 |
| S1 | N11 | 1.665363 |
| S1 | O5 | 1.449740 |
| S1 | O6 | 1.447491 |
| F2 | C33 | 1.337697 |
| F3 | C33 | 1.336449 |
| F4 | C33 | 1.336967 |
| O7 | C31 | 1.430960 |
| O7 | C24 | 1.317036 |
| O8 | C24 | 1.204159 |
| O9 | C25 | 1.209195 |
| O10 | C32 | 1.413326 |
| O10 | C28 | 1.329689 |
| N11 | C25 | 1.372968 |
| N11 | H52 | 1.035085 |
| N12 | C25 | 1.379477 |
| N12 | C26 | 1.372206 |
| N12 | H40 | 1.012854 |
| N13 | C29 | 1.451958 |
| N13 | C30 | 1.447719 |
| N13 | C27 | 1.327654 |
| N14 | C27 | 1.343278 |
| N14 | C26 | 1.319106 |
| N15 | C28 | 1.325092 |
| N15 | C26 | 1.324630 |
| N16 | C27 | 1.340047 |
| N16 | C28 | 1.307289 |
| C17 | C18 | 1.399902 |
| C17 | C19 | 1.397989 |
| C18 | C22 | 1.502162 |
| C18 | C20 | 1.395663 |
| C19 | C24 | 1.495750 |
| C19 | C21 | 1.385880 |
| C20 | C23 | 1.380682 |
| C20 | H34 | 1.082519 |
| C21 | C23 | 1.384776 |
| C21 | H35 | 1.082125 |
| C22 | H36 | 1.089376 |
| C22 | H38 | 1.088788 |
| C22 | H37 | 1.088654 |
| C23 | H39 | 1.081763 |
| C29 | H41 | 1.090415 |
| C29 | H43 | 1.090330 |
| C29 | H42 | 1.086745 |
| C30 | H46 | 1.090794 |
| C30 | H44 | 1.090650 |
| C30 | H45 | 1.084109 |
| C31 | H47 | 1.090003 |
| C31 | H48 | 1.088467 |
| C31 | H49 | 1.086105 |
| C32 | C33 | 1.514997 |
| C32 | H51 | 1.090531 |
| C32 | H50 | 1.089775 |
Solvation input
| CPCM Dielectric | -0.05308437Eh |
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 | -2137.15212916 | Eh |
| Nuclear Repulsion | 3966.41486055 | Eh |
| Electronic Energy | -6103.56698971 | Eh |
| One Electron Energy | -10827.68990615 | Eh |
| Two Electron Energy | 4724.12291644 | Eh |
| Potential Energy | -4266.69986104 | Eh |
| Kinetic Energy | 2129.54773188 | Eh |
| Virial Ratio | 2.00357090 | |
| Dispersion correction | -0.032638052 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.47436 | -26.34777 | -0.87341 |
| y | -15.76968 | 17.48762 | 1.71794 |
| z | -15.82734 | 15.10378 | -0.72356 |
| μ [Debye] | 5.23245 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15212916 | Eh |
| Final Single Point Energy | -2137.18476721 | |
| CPCM Dielectric | -0.05308437 | Eh |
| Nuclear Repulsion | 3966.41486055 | Eh |
| Dispersion correction | -0.032638052 | Eh |
Report data
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