GENERAL INFO
| Title: | flupyrsulfuron_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426348 |
| 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 | 1.795317 |
| S1 | N13 | 1.651880 |
| S1 | O5 | 1.447459 |
| S1 | O6 | 1.446076 |
| F2 | C23 | 1.335014 |
| F3 | C23 | 1.331853 |
| F4 | C23 | 1.332215 |
| O7 | C29 | 1.432497 |
| O7 | C22 | 1.311487 |
| O8 | C22 | 1.201269 |
| O9 | C24 | 1.210923 |
| O10 | C30 | 1.425634 |
| O10 | C26 | 1.318961 |
| O11 | C31 | 1.425145 |
| O11 | C27 | 1.319480 |
| N12 | C19 | 1.320230 |
| N12 | C17 | 1.308513 |
| N13 | C24 | 1.372652 |
| N13 | H45 | 1.031237 |
| N14 | C25 | 1.379188 |
| N14 | C24 | 1.372551 |
| N14 | H34 | 1.011766 |
| N15 | C26 | 1.329726 |
| N15 | C25 | 1.321789 |
| N16 | C27 | 1.325738 |
| N16 | C25 | 1.318608 |
| C17 | C18 | 1.386539 |
| C18 | C22 | 1.495180 |
| C18 | C20 | 1.387680 |
| C19 | C23 | 1.505555 |
| C19 | C21 | 1.383720 |
| C20 | C21 | 1.384941 |
| C20 | H32 | 1.081552 |
| C21 | H33 | 1.080014 |
| C26 | C28 | 1.384484 |
| C27 | C28 | 1.390437 |
| C28 | H35 | 1.080243 |
| C29 | H36 | 1.089286 |
| C29 | H37 | 1.089239 |
| C29 | H38 | 1.085432 |
| C30 | H39 | 1.090952 |
| C30 | H41 | 1.090712 |
| C30 | H40 | 1.086709 |
| C31 | H43 | 1.090120 |
| C31 | H42 | 1.090018 |
| C31 | H44 | 1.086842 |
Solvation input
| CPCM Dielectric | -0.04557282Eh |
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 | -2078.34821176 | Eh |
| Nuclear Repulsion | 3565.04835438 | Eh |
| Electronic Energy | -5643.39656614 | Eh |
| One Electron Energy | -9950.03570616 | Eh |
| Two Electron Energy | 4306.63914002 | Eh |
| Potential Energy | -4149.58759723 | Eh |
| Kinetic Energy | 2071.23938546 | Eh |
| Virial Ratio | 2.00343216 | |
| Dispersion correction | -0.024019771 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.78219 | -3.71164 | 1.07055 |
| y | 17.33247 | -19.21180 | -1.87933 |
| z | 13.86772 | -12.58783 | 1.27988 |
| μ [Debye] | 6.38799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.34821176 | Eh |
| Final Single Point Energy | -2078.37223153 | |
| CPCM Dielectric | -0.04557282 | Eh |
| Nuclear Repulsion | 3565.04835438 | Eh |
| Dispersion correction | -0.024019771 | Eh |
Report data
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