GENERAL INFO
| Title: | triflusulfuron_CONF903_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428548 |
| 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 | 1.780931 |
| S1 | N11 | 1.666253 |
| S1 | O5 | 1.453997 |
| S1 | O6 | 1.445016 |
| F2 | C33 | 1.336796 |
| F3 | C33 | 1.336163 |
| F4 | C33 | 1.335949 |
| O7 | C31 | 1.429781 |
| O7 | C24 | 1.317363 |
| O8 | C24 | 1.202596 |
| O9 | C25 | 1.211532 |
| O10 | C32 | 1.414711 |
| O10 | C28 | 1.324436 |
| N11 | C25 | 1.362122 |
| N11 | H52 | 1.032243 |
| N12 | C25 | 1.380711 |
| N12 | C26 | 1.369597 |
| N12 | H40 | 1.012701 |
| N13 | C29 | 1.451990 |
| N13 | C30 | 1.448452 |
| N13 | C27 | 1.329677 |
| N14 | C27 | 1.347658 |
| N14 | C26 | 1.315074 |
| N15 | C26 | 1.327985 |
| N15 | C28 | 1.321310 |
| N16 | C27 | 1.337687 |
| N16 | C28 | 1.311895 |
| C17 | C18 | 1.403142 |
| C17 | C19 | 1.401656 |
| C18 | C22 | 1.501218 |
| C18 | C20 | 1.396309 |
| C19 | C24 | 1.499350 |
| C19 | C21 | 1.385551 |
| C20 | C23 | 1.379733 |
| C20 | H34 | 1.082236 |
| C21 | C23 | 1.383878 |
| C21 | H35 | 1.082139 |
| C22 | H37 | 1.089311 |
| C22 | H36 | 1.088450 |
| C22 | H38 | 1.085605 |
| C23 | H39 | 1.081878 |
| C29 | H42 | 1.090197 |
| C29 | H41 | 1.090126 |
| C29 | H43 | 1.086831 |
| C30 | H45 | 1.091516 |
| C30 | H46 | 1.090063 |
| C30 | H44 | 1.084315 |
| C31 | H49 | 1.090174 |
| C31 | H47 | 1.089430 |
| C31 | H48 | 1.085645 |
| C32 | C33 | 1.509002 |
| C32 | H51 | 1.092480 |
| C32 | H50 | 1.092176 |
Solvation input
| CPCM Dielectric | -0.05028971Eh |
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 | -2137.15412703 | Eh |
| Nuclear Repulsion | 3884.98501064 | Eh |
| Electronic Energy | -6022.13913767 | Eh |
| One Electron Energy | -10663.74413421 | Eh |
| Two Electron Energy | 4641.60499653 | Eh |
| Potential Energy | -4266.71433787 | Eh |
| Kinetic Energy | 2129.56021084 | Eh |
| Virial Ratio | 2.00356596 | |
| Dispersion correction | -0.030831311 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.46534 | -24.57612 | -0.11078 |
| y | -24.25433 | 25.73811 | 1.48377 |
| z | -18.06908 | 18.07484 | 0.00575 |
| μ [Debye] | 3.78198 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15412703 | Eh |
| Final Single Point Energy | -2137.18495834 | |
| CPCM Dielectric | -0.05028971 | Eh |
| Nuclear Repulsion | 3884.98501064 | Eh |
| Dispersion correction | -0.030831311 | Eh |
Report data
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