GENERAL INFO
| Title: | metsulfuron-methyl_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426224 |
| 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 | 1.771355 |
| S1 | N8 | 1.663635 |
| S1 | O2 | 1.452013 |
| S1 | O3 | 1.445249 |
| O4 | C24 | 1.432329 |
| O4 | C19 | 1.313463 |
| O5 | C19 | 1.204394 |
| O6 | C20 | 1.210235 |
| O7 | C26 | 1.428869 |
| O7 | C23 | 1.308948 |
| N8 | C20 | 1.365969 |
| N8 | H28 | 1.028431 |
| N9 | C20 | 1.380964 |
| N9 | C21 | 1.367674 |
| N9 | H41 | 1.012961 |
| N10 | C22 | 1.330172 |
| N10 | C21 | 1.322367 |
| N11 | C21 | 1.325778 |
| N11 | C23 | 1.322732 |
| N12 | C22 | 1.324877 |
| N12 | C23 | 1.324089 |
| C13 | C14 | 1.394633 |
| C13 | C15 | 1.386009 |
| C14 | C19 | 1.495477 |
| C14 | C16 | 1.386964 |
| C15 | C17 | 1.386280 |
| C15 | H27 | 1.080796 |
| C16 | C18 | 1.387966 |
| C16 | H29 | 1.082621 |
| C17 | C18 | 1.384756 |
| C17 | H30 | 1.081384 |
| C18 | H31 | 1.081764 |
| C22 | C25 | 1.486962 |
| C24 | H35 | 1.091162 |
| C24 | H36 | 1.090696 |
| C24 | H40 | 1.086718 |
| C25 | H32 | 1.092642 |
| C25 | H34 | 1.088565 |
| C25 | H33 | 1.087348 |
| C26 | H38 | 1.090155 |
| C26 | H37 | 1.089252 |
| C26 | H39 | 1.086796 |
Solvation input
| CPCM Dielectric | -0.04362458Eh |
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 | -1666.04079366 | Eh |
| Nuclear Repulsion | 2692.70644144 | Eh |
| Electronic Energy | -4358.74723509 | Eh |
| One Electron Energy | -7636.30372372 | Eh |
| Two Electron Energy | 3277.55648863 | Eh |
| Potential Energy | -3326.13696631 | Eh |
| Kinetic Energy | 1660.09617265 | Eh |
| Virial Ratio | 2.00358089 | |
| Dispersion correction | -0.022737205 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.92820 | 5.14313 | 0.21493 |
| y | -8.70324 | 7.68146 | -1.02177 |
| z | -7.74734 | 5.59751 | -2.14984 |
| μ [Debye] | 6.07485 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04079366 | Eh |
| Final Single Point Energy | -1666.06353086 | |
| CPCM Dielectric | -0.04362458 | Eh |
| Nuclear Repulsion | 2692.70644144 | Eh |
| Dispersion correction | -0.022737205 | Eh |
Report data
This HTML file
