GENERAL INFO
| Title: | metsulfuron-methyl_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426213 |
| 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 | 1.772044 |
| S1 | N8 | 1.664345 |
| S1 | O3 | 1.451813 |
| S1 | O2 | 1.445837 |
| O4 | C24 | 1.431394 |
| O4 | C19 | 1.314580 |
| O5 | C19 | 1.204241 |
| O6 | C20 | 1.210400 |
| O7 | C26 | 1.429168 |
| O7 | C23 | 1.309245 |
| N8 | C20 | 1.366067 |
| N8 | H28 | 1.028384 |
| N9 | C20 | 1.380909 |
| N9 | C21 | 1.367696 |
| N9 | H41 | 1.013228 |
| N10 | C22 | 1.330353 |
| N10 | C21 | 1.321577 |
| N11 | C21 | 1.325641 |
| N11 | C23 | 1.322308 |
| N12 | C22 | 1.324931 |
| N12 | C23 | 1.324699 |
| C13 | C14 | 1.395130 |
| C13 | C15 | 1.385775 |
| C14 | C19 | 1.495346 |
| C14 | C16 | 1.387371 |
| C15 | C17 | 1.386320 |
| C15 | H27 | 1.080318 |
| C16 | C18 | 1.387897 |
| C16 | H29 | 1.082044 |
| C17 | C18 | 1.384363 |
| C17 | H30 | 1.081272 |
| C18 | H31 | 1.081548 |
| C22 | C25 | 1.486939 |
| C24 | H40 | 1.088696 |
| C24 | H36 | 1.088330 |
| C24 | H35 | 1.085425 |
| C25 | H32 | 1.092400 |
| C25 | H33 | 1.088853 |
| C25 | H34 | 1.086937 |
| C26 | H38 | 1.089939 |
| C26 | H39 | 1.089388 |
| C26 | H37 | 1.086454 |
Solvation input
| CPCM Dielectric | -0.04359943Eh |
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 | -1666.04081184 | Eh |
| Nuclear Repulsion | 2692.53349961 | Eh |
| Electronic Energy | -4358.57431144 | Eh |
| One Electron Energy | -7636.00699593 | Eh |
| Two Electron Energy | 3277.43268449 | Eh |
| Potential Energy | -3326.14207746 | Eh |
| Kinetic Energy | 1660.10126562 | Eh |
| Virial Ratio | 2.00357782 | |
| Dispersion correction | -0.022620733 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.44403 | 4.77087 | 0.32684 |
| y | -7.28053 | 6.63572 | -0.64481 |
| z | 9.63265 | -7.30542 | 2.32723 |
| μ [Debye] | 6.19417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04081184 | Eh |
| Final Single Point Energy | -1666.06343257 | |
| CPCM Dielectric | -0.04359943 | Eh |
| Nuclear Repulsion | 2692.53349961 | Eh |
| Dispersion correction | -0.022620733 | Eh |
Report data
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