GENERAL INFO
| Title: | flupyrsulfuron_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426344 |
| 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 | 1.806448 |
| S1 | N13 | 1.651169 |
| S1 | O6 | 1.447634 |
| S1 | O5 | 1.445484 |
| F2 | C23 | 1.333188 |
| F3 | C23 | 1.333782 |
| F4 | C23 | 1.332092 |
| O7 | C29 | 1.430630 |
| O7 | C22 | 1.314165 |
| O8 | C22 | 1.201407 |
| O9 | C24 | 1.209421 |
| O10 | C30 | 1.425306 |
| O10 | C26 | 1.319383 |
| O11 | C31 | 1.425635 |
| O11 | C27 | 1.319070 |
| N12 | C19 | 1.321939 |
| N12 | C17 | 1.306737 |
| N13 | C24 | 1.377446 |
| N13 | H45 | 1.032367 |
| N14 | C25 | 1.379203 |
| N14 | C24 | 1.372950 |
| N14 | H34 | 1.011766 |
| N15 | C26 | 1.325512 |
| N15 | C25 | 1.318489 |
| N16 | C27 | 1.329741 |
| N16 | C25 | 1.321827 |
| C17 | C18 | 1.390531 |
| C18 | C22 | 1.490247 |
| C18 | C20 | 1.385772 |
| C19 | C23 | 1.505485 |
| C19 | C21 | 1.381934 |
| C20 | C21 | 1.386008 |
| C20 | H32 | 1.081556 |
| C21 | H33 | 1.079891 |
| C26 | C28 | 1.390525 |
| C27 | C28 | 1.384477 |
| C28 | H35 | 1.080229 |
| C29 | H37 | 1.089754 |
| C29 | H38 | 1.089406 |
| C29 | H36 | 1.085750 |
| C30 | H39 | 1.090166 |
| C30 | H41 | 1.090001 |
| C30 | H40 | 1.086839 |
| C31 | H43 | 1.090791 |
| C31 | H42 | 1.090488 |
| C31 | H44 | 1.086718 |
Solvation input
| CPCM Dielectric | -0.04298241Eh |
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 | -2078.34852660 | Eh |
| Nuclear Repulsion | 3625.13192143 | Eh |
| Electronic Energy | -5703.48044803 | Eh |
| One Electron Energy | -10069.72963511 | Eh |
| Two Electron Energy | 4366.24918708 | Eh |
| Potential Energy | -4149.58936416 | Eh |
| Kinetic Energy | 2071.24083756 | Eh |
| Virial Ratio | 2.00343161 | |
| Dispersion correction | -0.025228681 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.79845 | -2.17156 | 1.62689 |
| y | 13.68862 | -15.18865 | -1.50003 |
| z | 12.21047 | -12.35264 | -0.14218 |
| μ [Debye] | 5.63630 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.3485266 | Eh |
| Final Single Point Energy | -2078.37375528 | |
| CPCM Dielectric | -0.04298241 | Eh |
| Nuclear Repulsion | 3625.13192143 | Eh |
| Dispersion correction | -0.025228681 | Eh |
Report data
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