GENERAL INFO
| Title: | metsulfuron-methyl_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426198 |
| 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 | 1.772567 |
| S1 | N8 | 1.665071 |
| S1 | O2 | 1.450580 |
| S1 | O3 | 1.444837 |
| O4 | C24 | 1.430989 |
| O4 | C19 | 1.314505 |
| O5 | C19 | 1.203704 |
| O6 | C20 | 1.210445 |
| O7 | C26 | 1.427744 |
| O7 | C23 | 1.310434 |
| N8 | C20 | 1.367313 |
| N8 | H28 | 1.032529 |
| N9 | C20 | 1.380954 |
| N9 | C21 | 1.368537 |
| N9 | H41 | 1.013180 |
| N10 | C22 | 1.328865 |
| N10 | C21 | 1.326744 |
| N11 | C23 | 1.322371 |
| N11 | C21 | 1.320655 |
| N12 | C23 | 1.326887 |
| N12 | C22 | 1.322393 |
| C13 | C14 | 1.395162 |
| C13 | C15 | 1.385807 |
| C14 | C19 | 1.496828 |
| C14 | C16 | 1.387363 |
| C15 | C17 | 1.386582 |
| C15 | H27 | 1.080632 |
| C16 | C18 | 1.387968 |
| C16 | H29 | 1.082369 |
| C17 | C18 | 1.384543 |
| C17 | H30 | 1.081385 |
| C18 | H31 | 1.081806 |
| C22 | C25 | 1.485536 |
| C24 | H40 | 1.089809 |
| C24 | H35 | 1.089653 |
| C24 | H36 | 1.085957 |
| C25 | H34 | 1.091764 |
| C25 | H32 | 1.090068 |
| C25 | H33 | 1.086551 |
| C26 | H39 | 1.089695 |
| C26 | H37 | 1.089576 |
| C26 | H38 | 1.086598 |
Solvation input
| CPCM Dielectric | -0.04384777Eh |
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 | -1666.04088735 | Eh |
| Nuclear Repulsion | 2664.17745184 | Eh |
| Electronic Energy | -4330.21833919 | Eh |
| One Electron Energy | -7579.95863753 | Eh |
| Two Electron Energy | 3249.74029834 | Eh |
| Potential Energy | -3326.14477062 | Eh |
| Kinetic Energy | 1660.10388327 | Eh |
| Virial Ratio | 2.00357628 | |
| Dispersion correction | -0.021716192 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.04869 | 6.97708 | -1.07160 |
| y | -15.17568 | 12.95369 | -2.22199 |
| z | -7.42796 | 5.03469 | -2.39327 |
| μ [Debye] | 8.73629 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04088735 | Eh |
| Final Single Point Energy | -1666.06260354 | |
| CPCM Dielectric | -0.04384777 | Eh |
| Nuclear Repulsion | 2664.17745184 | Eh |
| Dispersion correction | -0.021716192 | Eh |
Report data
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