GENERAL INFO
| Title: | flupyrsulfuron_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426347 |
| 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 | 1.794200 |
| S1 | N13 | 1.651887 |
| S1 | O5 | 1.447774 |
| S1 | O6 | 1.446846 |
| F2 | C23 | 1.335360 |
| F3 | C23 | 1.331783 |
| F4 | C23 | 1.332524 |
| O7 | C29 | 1.432214 |
| O7 | C22 | 1.311266 |
| O8 | C22 | 1.201143 |
| O9 | C24 | 1.211345 |
| O10 | C30 | 1.425575 |
| O10 | C26 | 1.318992 |
| O11 | C31 | 1.425309 |
| O11 | C27 | 1.319581 |
| N12 | C19 | 1.319949 |
| N12 | C17 | 1.308970 |
| N13 | C24 | 1.371678 |
| N13 | H45 | 1.030816 |
| N14 | C25 | 1.379195 |
| N14 | C24 | 1.372266 |
| N14 | H34 | 1.011741 |
| N15 | C26 | 1.329905 |
| N15 | C25 | 1.321888 |
| N16 | C27 | 1.325689 |
| N16 | C25 | 1.318565 |
| C17 | C18 | 1.386393 |
| C18 | C22 | 1.496248 |
| C18 | C20 | 1.387641 |
| C19 | C23 | 1.505555 |
| C19 | C21 | 1.384137 |
| C20 | C21 | 1.384612 |
| C20 | H32 | 1.081535 |
| C21 | H33 | 1.080000 |
| C26 | C28 | 1.384653 |
| C27 | C28 | 1.390406 |
| C28 | H35 | 1.080249 |
| C29 | H38 | 1.089451 |
| C29 | H37 | 1.089387 |
| C29 | H36 | 1.085745 |
| C30 | H39 | 1.091023 |
| C30 | H41 | 1.090827 |
| C30 | H40 | 1.086778 |
| C31 | H43 | 1.090149 |
| C31 | H44 | 1.090121 |
| C31 | H42 | 1.086933 |
Solvation input
| CPCM Dielectric | -0.04503919Eh |
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 | -2078.34785090 | Eh |
| Nuclear Repulsion | 3560.31536039 | Eh |
| Electronic Energy | -5638.66321130 | Eh |
| One Electron Energy | -9940.55032588 | Eh |
| Two Electron Energy | 4301.88711459 | Eh |
| Potential Energy | -4149.58018979 | Eh |
| Kinetic Energy | 2071.23233889 | Eh |
| Virial Ratio | 2.00343540 | |
| Dispersion correction | -0.023990493 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.42689 | -4.22201 | 1.20488 |
| y | 18.52172 | -20.18904 | -1.66731 |
| z | 14.82473 | -13.30062 | 1.52411 |
| μ [Debye] | 6.50749 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.3478509 | Eh |
| Final Single Point Energy | -2078.3718414 | |
| CPCM Dielectric | -0.04503919 | Eh |
| Nuclear Repulsion | 3560.31536039 | Eh |
| Dispersion correction | -0.023990493 | Eh |
Report data
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