GENERAL INFO
| Title: | metsulfuron-methyl_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429804 |
| 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 | 1.775318 |
| S1 | O2 | 1.451916 |
| S1 | O3 | 1.446370 |
| S1 | N8 | 1.664435 |
| O4 | C24 | 1.429738 |
| O4 | C19 | 1.316800 |
| O5 | C19 | 1.203007 |
| O6 | C20 | 1.210589 |
| O7 | C26 | 1.428830 |
| O7 | C23 | 1.309375 |
| N8 | C20 | 1.364692 |
| N8 | H28 | 1.027467 |
| N9 | C20 | 1.381816 |
| N9 | H41 | 1.013000 |
| N9 | C21 | 1.367165 |
| N10 | C21 | 1.321988 |
| N10 | C22 | 1.330662 |
| N11 | C23 | 1.322145 |
| N11 | C21 | 1.326166 |
| N12 | C23 | 1.324153 |
| N12 | C22 | 1.324813 |
| C13 | C15 | 1.387051 |
| C13 | C14 | 1.396572 |
| C14 | C19 | 1.494395 |
| C14 | C16 | 1.388745 |
| C15 | H27 | 1.080359 |
| C15 | C17 | 1.386378 |
| C16 | H29 | 1.082067 |
| C16 | C18 | 1.387088 |
| C17 | H30 | 1.081409 |
| C17 | C18 | 1.384415 |
| C18 | H31 | 1.081719 |
| C22 | C25 | 1.486883 |
| C24 | H35 | 1.090140 |
| C24 | H36 | 1.089731 |
| C24 | H40 | 1.085889 |
| C25 | H32 | 1.086849 |
| C25 | H33 | 1.089137 |
| C25 | H34 | 1.092296 |
| C26 | H37 | 1.090062 |
| C26 | H38 | 1.086537 |
| C26 | H39 | 1.089584 |
Solvation input
| CPCM Dielectric | -0.04784664Eh |
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 | -1666.03954198 | Eh |
| Nuclear Repulsion | 2703.01972617 | Eh |
| Electronic Energy | -4369.05926815 | Eh |
| One Electron Energy | -7655.46034295 | Eh |
| Two Electron Energy | 3286.40107481 | Eh |
| Potential Energy | -3326.13289155 | Eh |
| Kinetic Energy | 1660.09334957 | Eh |
| Virial Ratio | 2.00358184 | |
| Dispersion correction | -0.023558301 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.18334 | 7.78898 | -1.39437 |
| y | -4.93560 | 5.30125 | 0.36565 |
| z | -7.40057 | 5.34618 | -2.05439 |
| μ [Debye] | 6.37910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03954198 | Eh |
| Final Single Point Energy | -1666.06310028 | |
| CPCM Dielectric | -0.04784664 | Eh |
| Nuclear Repulsion | 2703.01972617 | Eh |
| Dispersion correction | -0.023558301 | Eh |
Report data
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