GENERAL INFO
| Title: | metsulfuron-methyl_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426209 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H15N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C13 | 1.773748 |
| S1 | N8 | 1.662828 |
| S1 | O2 | 1.450774 |
| S1 | O3 | 1.445915 |
| O4 | C24 | 1.431915 |
| O4 | C19 | 1.315061 |
| O5 | C19 | 1.204316 |
| O6 | C20 | 1.209998 |
| O7 | C26 | 1.427278 |
| O7 | C23 | 1.309846 |
| N8 | C20 | 1.366629 |
| N8 | H28 | 1.033075 |
| N9 | C20 | 1.381662 |
| N9 | C21 | 1.367213 |
| N9 | H41 | 1.013006 |
| N10 | C22 | 1.334413 |
| N10 | C21 | 1.321422 |
| N11 | C21 | 1.325362 |
| N11 | C23 | 1.317937 |
| N12 | C23 | 1.331759 |
| N12 | C22 | 1.317415 |
| C13 | C14 | 1.396755 |
| C13 | C15 | 1.385753 |
| C14 | C19 | 1.495759 |
| C14 | C16 | 1.387841 |
| C15 | C17 | 1.387182 |
| C15 | H27 | 1.080655 |
| C16 | C18 | 1.388246 |
| C16 | H29 | 1.082407 |
| C17 | C18 | 1.384286 |
| C17 | H30 | 1.081533 |
| C18 | H31 | 1.081858 |
| C22 | C25 | 1.485818 |
| C24 | H36 | 1.090067 |
| C24 | H35 | 1.089984 |
| C24 | H40 | 1.086381 |
| C25 | H32 | 1.092049 |
| C25 | H33 | 1.090625 |
| C25 | H34 | 1.086585 |
| C26 | H37 | 1.089953 |
| C26 | H39 | 1.089910 |
| C26 | H38 | 1.086577 |
Solvation input
| CPCM Dielectric | -0.04477000Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1666.04139424 | Eh |
| Nuclear Repulsion | 2661.96704802 | Eh |
| Electronic Energy | -4328.00844227 | Eh |
| One Electron Energy | -7575.44911987 | Eh |
| Two Electron Energy | 3247.44067760 | Eh |
| Potential Energy | -3326.14023783 | Eh |
| Kinetic Energy | 1660.09884359 | Eh |
| Virial Ratio | 2.00357964 | |
| Dispersion correction | -0.021459601 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.63362 | 5.17370 | -0.45993 |
| y | -9.52798 | 8.62981 | -0.89817 |
| z | -8.52613 | 5.74798 | -2.77815 |
| μ [Debye] | 7.51288 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04139424 | Eh |
| Final Single Point Energy | -1666.06285385 | |
| CPCM Dielectric | -0.04477 | Eh |
| Nuclear Repulsion | 2661.96704802 | Eh |
| Dispersion correction | -0.021459601 | Eh |
Report data
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