GENERAL INFO
| Title: | triflusulfuron_CONF653_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428588 |
| 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 | 1.782217 |
| S1 | N11 | 1.666230 |
| S1 | O5 | 1.453415 |
| S1 | O6 | 1.443392 |
| F2 | C33 | 1.337446 |
| F3 | C33 | 1.336695 |
| F4 | C33 | 1.336405 |
| O7 | C31 | 1.429937 |
| O7 | C24 | 1.315360 |
| O8 | C24 | 1.204223 |
| O9 | C25 | 1.211569 |
| O10 | C32 | 1.411866 |
| O10 | C28 | 1.329986 |
| N11 | C25 | 1.363783 |
| N11 | H52 | 1.032336 |
| N12 | C25 | 1.379564 |
| N12 | C26 | 1.370080 |
| N12 | H40 | 1.012542 |
| N13 | C29 | 1.451204 |
| N13 | C30 | 1.447499 |
| N13 | C27 | 1.329230 |
| N14 | C27 | 1.346472 |
| N14 | C26 | 1.314854 |
| N15 | C26 | 1.327501 |
| N15 | C28 | 1.320200 |
| N16 | C27 | 1.338133 |
| N16 | C28 | 1.310816 |
| C17 | C18 | 1.402429 |
| C17 | C19 | 1.401605 |
| C18 | C22 | 1.500768 |
| C18 | C20 | 1.396768 |
| C19 | C24 | 1.498974 |
| C19 | C21 | 1.384379 |
| C20 | C23 | 1.380012 |
| C20 | H34 | 1.082303 |
| C21 | C23 | 1.384701 |
| C21 | H35 | 1.082486 |
| C22 | H37 | 1.088973 |
| C22 | H36 | 1.088340 |
| C22 | H38 | 1.086175 |
| C23 | H39 | 1.081901 |
| C29 | H41 | 1.090880 |
| C29 | H42 | 1.088355 |
| C29 | H43 | 1.087016 |
| C30 | H44 | 1.091040 |
| C30 | H45 | 1.090754 |
| C30 | H46 | 1.084219 |
| C31 | H48 | 1.090437 |
| C31 | H49 | 1.089817 |
| C31 | H47 | 1.086085 |
| C32 | C33 | 1.515434 |
| C32 | H51 | 1.090585 |
| C32 | H50 | 1.090438 |
Solvation input
| CPCM Dielectric | -0.04619313Eh |
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 | -2137.15428143 | Eh |
| Nuclear Repulsion | 3914.58710848 | Eh |
| Electronic Energy | -6051.74138991 | Eh |
| One Electron Energy | -10725.07200758 | Eh |
| Two Electron Energy | 4673.33061766 | Eh |
| Potential Energy | -4266.71659401 | Eh |
| Kinetic Energy | 2129.56231258 | Eh |
| Virial Ratio | 2.00356504 | |
| Dispersion correction | -0.030575261 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.03101 | -28.46143 | -0.43042 |
| y | -3.83408 | 1.90787 | -1.92621 |
| z | 33.08062 | -30.65329 | 2.42733 |
| μ [Debye] | 7.95199 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15428143 | Eh |
| Final Single Point Energy | -2137.18485669 | |
| CPCM Dielectric | -0.04619313 | Eh |
| Nuclear Repulsion | 3914.58710848 | Eh |
| Dispersion correction | -0.030575261 | Eh |
Report data
This HTML file
