GENERAL INFO
| Title: | flupyrsulfuron_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426341 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14F3N5O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C17 | 1.808086 |
| S1 | N13 | 1.652959 |
| S1 | O5 | 1.447709 |
| S1 | O6 | 1.445740 |
| F2 | C23 | 1.336953 |
| F3 | C23 | 1.325914 |
| F4 | C23 | 1.335978 |
| O7 | C29 | 1.430218 |
| O7 | C22 | 1.314038 |
| O8 | C22 | 1.201324 |
| O9 | C24 | 1.209474 |
| O10 | C30 | 1.425067 |
| O10 | C26 | 1.319417 |
| O11 | C31 | 1.425698 |
| O11 | C27 | 1.319021 |
| N12 | C19 | 1.318034 |
| N12 | C17 | 1.310008 |
| N13 | C24 | 1.379220 |
| N13 | H45 | 1.032921 |
| N14 | C25 | 1.379413 |
| N14 | C24 | 1.373134 |
| N14 | H34 | 1.011886 |
| N15 | C26 | 1.325741 |
| N15 | C25 | 1.318740 |
| N16 | C27 | 1.329621 |
| N16 | C25 | 1.321991 |
| C17 | C18 | 1.388227 |
| C18 | C22 | 1.489996 |
| C18 | C20 | 1.388192 |
| C19 | C23 | 1.507949 |
| C19 | C21 | 1.385274 |
| C20 | C21 | 1.382726 |
| C20 | H32 | 1.081544 |
| C21 | H33 | 1.080899 |
| C26 | C28 | 1.390569 |
| C27 | C28 | 1.384455 |
| C28 | H35 | 1.080157 |
| C29 | H36 | 1.088266 |
| C29 | H38 | 1.088181 |
| C29 | H37 | 1.084510 |
| C30 | H39 | 1.090242 |
| C30 | H40 | 1.089935 |
| C30 | H41 | 1.086832 |
| C31 | H42 | 1.090783 |
| C31 | H43 | 1.090546 |
| C31 | H44 | 1.086703 |
Solvation input
| CPCM Dielectric | -0.04293570Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2078.34590277 | Eh |
| Nuclear Repulsion | 3641.00186689 | Eh |
| Electronic Energy | -5719.34776966 | Eh |
| One Electron Energy | -10101.35450688 | Eh |
| Two Electron Energy | 4382.00673722 | Eh |
| Potential Energy | -4149.58696093 | Eh |
| Kinetic Energy | 2071.24105816 | Eh |
| Virial Ratio | 2.00343024 | |
| Dispersion correction | -0.025732718 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.60034 | -0.06914 | 1.53121 |
| y | 17.83730 | -18.86234 | -1.02503 |
| z | -0.72662 | -0.74774 | -1.47436 |
| μ [Debye] | 5.99833 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.34590277 | Eh |
| Final Single Point Energy | -2078.37163549 | |
| CPCM Dielectric | -0.0429357 | Eh |
| Nuclear Repulsion | 3641.00186689 | Eh |
| Dispersion correction | -0.025732718 | Eh |
Report data
This HTML file
