GENERAL INFO
| Title: | metsulfuron-methyl_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426204 |
| 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 | 1.772598 |
| S1 | N8 | 1.664664 |
| S1 | O3 | 1.451758 |
| S1 | O2 | 1.445764 |
| O4 | C24 | 1.431460 |
| O4 | C19 | 1.314649 |
| O5 | C19 | 1.204273 |
| O6 | C20 | 1.210582 |
| O7 | C26 | 1.429240 |
| O7 | C23 | 1.309341 |
| N8 | C20 | 1.365828 |
| N8 | H28 | 1.028415 |
| N9 | C20 | 1.381057 |
| N9 | C21 | 1.367715 |
| N9 | H41 | 1.013233 |
| N10 | C22 | 1.330344 |
| N10 | C21 | 1.321659 |
| N11 | C21 | 1.325552 |
| N11 | C23 | 1.322315 |
| N12 | C22 | 1.325054 |
| N12 | C23 | 1.324624 |
| C13 | C14 | 1.395263 |
| C13 | C15 | 1.385861 |
| C14 | C19 | 1.495148 |
| C14 | C16 | 1.387691 |
| C15 | C17 | 1.386412 |
| C15 | H27 | 1.080461 |
| C16 | C18 | 1.387770 |
| C16 | H29 | 1.082211 |
| C17 | C18 | 1.384602 |
| C17 | H30 | 1.081294 |
| C18 | H31 | 1.081696 |
| C22 | C25 | 1.487026 |
| C24 | H36 | 1.089775 |
| C24 | H35 | 1.089603 |
| C24 | H40 | 1.086254 |
| C25 | H33 | 1.092454 |
| C25 | H34 | 1.088909 |
| C25 | H32 | 1.086979 |
| C26 | H39 | 1.089922 |
| C26 | H37 | 1.089411 |
| C26 | H38 | 1.086538 |
Solvation input
| CPCM Dielectric | -0.04355917Eh |
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 | -1666.04078520 | Eh |
| Nuclear Repulsion | 2693.02395076 | Eh |
| Electronic Energy | -4359.06473596 | Eh |
| One Electron Energy | -7637.00761357 | Eh |
| Two Electron Energy | 3277.94287761 | Eh |
| Potential Energy | -3326.13346763 | Eh |
| Kinetic Energy | 1660.09268243 | Eh |
| Virial Ratio | 2.00358299 | |
| Dispersion correction | -0.022616619 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.47063 | 4.78881 | 0.31818 |
| y | -7.23589 | 6.60308 | -0.63281 |
| z | 9.73417 | -7.39822 | 2.33594 |
| μ [Debye] | 6.20444 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.0407852 | Eh |
| Final Single Point Energy | -1666.06340182 | |
| CPCM Dielectric | -0.04355917 | Eh |
| Nuclear Repulsion | 2693.02395076 | Eh |
| Dispersion correction | -0.022616619 | Eh |
Report data
This HTML file
