GENERAL INFO
| Title: | flupyrsulfuron_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426353 |
| 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 | 1.799130 |
| S1 | N13 | 1.651877 |
| S1 | O5 | 1.446559 |
| S1 | O6 | 1.445374 |
| F2 | C23 | 1.334548 |
| F3 | C23 | 1.332895 |
| F4 | C23 | 1.332067 |
| O7 | C29 | 1.432983 |
| O7 | C22 | 1.311876 |
| O8 | C22 | 1.201617 |
| O9 | C24 | 1.210832 |
| O10 | C30 | 1.425398 |
| O10 | C26 | 1.319042 |
| O11 | C31 | 1.424892 |
| O11 | C27 | 1.319559 |
| N12 | C19 | 1.320920 |
| N12 | C17 | 1.307310 |
| N13 | C24 | 1.374428 |
| N13 | H45 | 1.030796 |
| N14 | C25 | 1.378856 |
| N14 | C24 | 1.371790 |
| N14 | H34 | 1.011789 |
| N15 | C26 | 1.329885 |
| N15 | C25 | 1.321768 |
| N16 | C27 | 1.325541 |
| N16 | C25 | 1.318712 |
| C17 | C18 | 1.387865 |
| C18 | C22 | 1.492900 |
| C18 | C20 | 1.386942 |
| C19 | C23 | 1.505444 |
| C19 | C21 | 1.382750 |
| C20 | C21 | 1.385932 |
| C20 | H32 | 1.081366 |
| C21 | H33 | 1.079938 |
| C26 | C28 | 1.384618 |
| C27 | C28 | 1.390359 |
| C28 | H35 | 1.080164 |
| C29 | H36 | 1.089238 |
| C29 | H38 | 1.089195 |
| C29 | H37 | 1.085450 |
| C30 | H39 | 1.091000 |
| C30 | H41 | 1.090774 |
| C30 | H40 | 1.086855 |
| C31 | H43 | 1.090267 |
| C31 | H42 | 1.090137 |
| C31 | H44 | 1.086885 |
Solvation input
| CPCM Dielectric | -0.04625185Eh |
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 | -2078.34845179 | Eh |
| Nuclear Repulsion | 3582.45998904 | Eh |
| Electronic Energy | -5660.80844083 | Eh |
| One Electron Energy | -9984.92378697 | Eh |
| Two Electron Energy | 4324.11534614 | Eh |
| Potential Energy | -4149.59248193 | Eh |
| Kinetic Energy | 2071.24403014 | Eh |
| Virial Ratio | 2.00343003 | |
| Dispersion correction | -0.024203863 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.29188 | -2.43187 | 0.86001 |
| y | 15.21999 | -17.39927 | -2.17928 |
| z | 11.18769 | -10.48757 | 0.70012 |
| μ [Debye] | 6.21522 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.34845179 | Eh |
| Final Single Point Energy | -2078.37265565 | |
| CPCM Dielectric | -0.04625185 | Eh |
| Nuclear Repulsion | 3582.45998904 | Eh |
| Dispersion correction | -0.024203863 | Eh |
Report data
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