GENERAL INFO
| Title: | triflusulfuron_CONF774_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428571 |
| 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 | 1.780885 |
| S1 | N11 | 1.665498 |
| S1 | O5 | 1.454452 |
| S1 | O6 | 1.445183 |
| F2 | C33 | 1.337357 |
| F3 | C33 | 1.336000 |
| F4 | C33 | 1.336567 |
| O7 | C31 | 1.430362 |
| O7 | C24 | 1.315892 |
| O8 | C24 | 1.204175 |
| O9 | C25 | 1.211562 |
| O10 | C32 | 1.413782 |
| O10 | C28 | 1.324748 |
| N11 | C25 | 1.363659 |
| N11 | H52 | 1.032145 |
| N12 | C25 | 1.381015 |
| N12 | C26 | 1.370283 |
| N12 | H40 | 1.012610 |
| N13 | C29 | 1.451462 |
| N13 | C30 | 1.447573 |
| N13 | C27 | 1.329289 |
| N14 | C27 | 1.346733 |
| N14 | C26 | 1.314262 |
| N15 | C26 | 1.329153 |
| N15 | C28 | 1.321996 |
| N16 | C27 | 1.337634 |
| N16 | C28 | 1.311963 |
| C17 | C18 | 1.402036 |
| C17 | C19 | 1.402027 |
| C18 | C22 | 1.501636 |
| C18 | C20 | 1.397122 |
| C19 | C24 | 1.499174 |
| C19 | C21 | 1.384430 |
| C20 | C23 | 1.379557 |
| C20 | H34 | 1.082271 |
| C21 | C23 | 1.384956 |
| C21 | H35 | 1.082229 |
| C22 | H36 | 1.089485 |
| C22 | H38 | 1.088464 |
| C22 | H37 | 1.085711 |
| C23 | H39 | 1.081859 |
| C29 | H41 | 1.090381 |
| C29 | H43 | 1.089690 |
| C29 | H42 | 1.086824 |
| C30 | H45 | 1.091276 |
| C30 | H44 | 1.090603 |
| C30 | H46 | 1.084142 |
| C31 | H48 | 1.090203 |
| C31 | H49 | 1.089808 |
| C31 | H47 | 1.086155 |
| C32 | C33 | 1.510519 |
| C32 | H50 | 1.092645 |
| C32 | H51 | 1.092180 |
Solvation input
| CPCM Dielectric | -0.04670155Eh |
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 | -2137.15587934 | Eh |
| Nuclear Repulsion | 3859.65370050 | Eh |
| Electronic Energy | -5996.80957985 | Eh |
| One Electron Energy | -10614.79063994 | Eh |
| Two Electron Energy | 4617.98106010 | Eh |
| Potential Energy | -4266.68999279 | Eh |
| Kinetic Energy | 2129.53411345 | Eh |
| Virial Ratio | 2.00357908 | |
| Dispersion correction | -0.029704868 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.27943 | -36.01798 | 0.26144 |
| y | 1.65307 | -2.83960 | -1.18653 |
| z | 27.46430 | -25.66116 | 1.80314 |
| μ [Debye] | 5.52659 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15587934 | Eh |
| Final Single Point Energy | -2137.18558421 | |
| CPCM Dielectric | -0.04670155 | Eh |
| Nuclear Repulsion | 3859.6537005 | Eh |
| Dispersion correction | -0.029704868 | Eh |
Report data
This HTML file
