GENERAL INFO
| Title: | metsulfuron-methyl_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426210 |
| 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 | 1.774582 |
| S1 | N8 | 1.665371 |
| S1 | O3 | 1.450035 |
| S1 | O2 | 1.445477 |
| O4 | C24 | 1.431752 |
| O4 | C19 | 1.315732 |
| O5 | C19 | 1.204063 |
| O6 | C20 | 1.210128 |
| O7 | C26 | 1.427681 |
| O7 | C23 | 1.310237 |
| N8 | C20 | 1.367349 |
| N8 | H28 | 1.031766 |
| N9 | C20 | 1.382105 |
| N9 | C21 | 1.367116 |
| N9 | H41 | 1.013151 |
| N10 | C22 | 1.334692 |
| N10 | C21 | 1.321241 |
| N11 | C21 | 1.325922 |
| N11 | C23 | 1.317951 |
| N12 | C23 | 1.331854 |
| N12 | C22 | 1.317766 |
| C13 | C14 | 1.397044 |
| C13 | C15 | 1.385673 |
| C14 | C19 | 1.495509 |
| C14 | C16 | 1.388117 |
| C15 | C17 | 1.386870 |
| C15 | H27 | 1.080446 |
| C16 | C18 | 1.387903 |
| C16 | H29 | 1.082142 |
| C17 | C18 | 1.384022 |
| C17 | H30 | 1.081462 |
| C18 | H31 | 1.081766 |
| C22 | C25 | 1.486119 |
| C24 | H35 | 1.089766 |
| C24 | H40 | 1.089540 |
| C24 | H36 | 1.086022 |
| C25 | H33 | 1.091814 |
| C25 | H32 | 1.090103 |
| C25 | H34 | 1.086689 |
| C26 | H37 | 1.089738 |
| C26 | H39 | 1.089716 |
| C26 | H38 | 1.086522 |
Solvation input
| CPCM Dielectric | -0.04462664Eh |
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 | -1666.04154746 | Eh |
| Nuclear Repulsion | 2658.23765675 | Eh |
| Electronic Energy | -4324.27920421 | Eh |
| One Electron Energy | -7568.01070611 | Eh |
| Two Electron Energy | 3243.73150190 | Eh |
| Potential Energy | -3326.13404038 | Eh |
| Kinetic Energy | 1660.09249292 | Eh |
| Virial Ratio | 2.00358357 | |
| Dispersion correction | -0.021338217 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.70243 | 4.80954 | 0.10711 |
| y | -12.89962 | 10.01627 | -2.88335 |
| z | -2.54146 | 3.25163 | 0.71017 |
| μ [Debye] | 7.55283 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04154746 | Eh |
| Final Single Point Energy | -1666.06288567 | |
| CPCM Dielectric | -0.04462664 | Eh |
| Nuclear Repulsion | 2658.23765675 | Eh |
| Dispersion correction | -0.021338217 | Eh |
Report data
This HTML file
