GENERAL INFO
| Title: | metsulfuron-methyl_CONF26_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426178 |
| 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 | 1.774970 |
| S1 | N8 | 1.664351 |
| S1 | O3 | 1.452178 |
| S1 | O2 | 1.447519 |
| O4 | C24 | 1.433649 |
| O4 | C19 | 1.314983 |
| O5 | C19 | 1.206148 |
| O6 | C20 | 1.212823 |
| O7 | C26 | 1.428290 |
| O7 | C23 | 1.311368 |
| N8 | C20 | 1.366774 |
| N8 | H28 | 1.032157 |
| N9 | C20 | 1.378698 |
| N9 | C21 | 1.369688 |
| N9 | H41 | 1.013080 |
| N10 | C22 | 1.335375 |
| N10 | C21 | 1.320326 |
| N11 | C21 | 1.325750 |
| N11 | C23 | 1.317949 |
| N12 | C23 | 1.332590 |
| N12 | C22 | 1.318144 |
| C13 | C14 | 1.397535 |
| C13 | C15 | 1.385467 |
| C14 | C19 | 1.493016 |
| C14 | C16 | 1.387564 |
| C15 | C17 | 1.387206 |
| C15 | H27 | 1.080165 |
| C16 | C18 | 1.388473 |
| C16 | H29 | 1.081753 |
| C17 | C18 | 1.383765 |
| C17 | H30 | 1.081124 |
| C18 | H31 | 1.081321 |
| C22 | C25 | 1.484365 |
| C24 | H35 | 1.089611 |
| C24 | H40 | 1.089516 |
| C24 | H36 | 1.085549 |
| C25 | H34 | 1.091423 |
| C25 | H33 | 1.090489 |
| C25 | H32 | 1.086041 |
| C26 | H38 | 1.089177 |
| C26 | H37 | 1.089150 |
| C26 | H39 | 1.085992 |
Solvation input
| CPCM Dielectric | -0.05387678Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1666.03853228 | Eh |
| Nuclear Repulsion | 2672.78724486 | Eh |
| Electronic Energy | -4338.82577714 | Eh |
| One Electron Energy | -7597.26937445 | Eh |
| Two Electron Energy | 3258.44359731 | Eh |
| Potential Energy | -3326.12478560 | Eh |
| Kinetic Energy | 1660.08625333 | Eh |
| Virial Ratio | 2.00358552 | |
| Dispersion correction | -0.021769191 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.91185 | 5.02410 | 0.11225 |
| y | -13.40330 | 10.21972 | -3.18358 |
| z | -2.66824 | 3.28218 | 0.61394 |
| μ [Debye] | 8.24605 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03853228 | Eh |
| Final Single Point Energy | -1666.06030147 | |
| CPCM Dielectric | -0.05387678 | Eh |
| Nuclear Repulsion | 2672.78724486 | Eh |
| Dispersion correction | -0.021769191 | Eh |
Report data
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