GENERAL INFO
| Title: | metsulfuron-methyl_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429801 |
| 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 | 1.769755 |
| S1 | O3 | 1.447426 |
| S1 | O2 | 1.452777 |
| S1 | N8 | 1.663810 |
| O4 | C24 | 1.434646 |
| O4 | C19 | 1.313459 |
| O5 | C19 | 1.205849 |
| O6 | C20 | 1.212924 |
| O7 | C26 | 1.430229 |
| O7 | C23 | 1.310759 |
| N8 | C20 | 1.366168 |
| N8 | H28 | 1.029009 |
| N9 | H41 | 1.013016 |
| N9 | C20 | 1.378695 |
| N9 | C21 | 1.369034 |
| N10 | C22 | 1.331102 |
| N10 | C21 | 1.322098 |
| N11 | C23 | 1.322253 |
| N11 | C21 | 1.325267 |
| N12 | C22 | 1.325797 |
| N12 | C23 | 1.324589 |
| C13 | C15 | 1.386326 |
| C13 | C14 | 1.394858 |
| C14 | C16 | 1.386739 |
| C14 | C19 | 1.494390 |
| C15 | H27 | 1.080246 |
| C15 | C17 | 1.386317 |
| C16 | C18 | 1.388019 |
| C16 | H29 | 1.082002 |
| C17 | H30 | 1.080941 |
| C17 | C18 | 1.384564 |
| C18 | H31 | 1.081229 |
| C22 | C25 | 1.484926 |
| C24 | H40 | 1.085356 |
| C24 | H35 | 1.089448 |
| C24 | H36 | 1.088929 |
| C25 | H34 | 1.088022 |
| C25 | H32 | 1.092435 |
| C25 | H33 | 1.086572 |
| C26 | H38 | 1.089321 |
| C26 | H39 | 1.086053 |
| C26 | H37 | 1.088763 |
Solvation input
| CPCM Dielectric | -0.05272167Eh |
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 | -1666.03941959 | Eh |
| Nuclear Repulsion | 2690.22914305 | Eh |
| Electronic Energy | -4356.26856264 | Eh |
| One Electron Energy | -7631.51097524 | Eh |
| Two Electron Energy | 3275.24241261 | Eh |
| Potential Energy | -3326.12276723 | Eh |
| Kinetic Energy | 1660.08334764 | Eh |
| Virial Ratio | 2.00358782 | |
| Dispersion correction | -0.022654262 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.89349 | 5.11937 | 0.22588 |
| y | -8.67515 | 7.61079 | -1.06436 |
| z | -7.72764 | 5.45148 | -2.27616 |
| μ [Debye] | 6.41258 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03941959 | Eh |
| Final Single Point Energy | -1666.06207385 | |
| CPCM Dielectric | -0.05272167 | Eh |
| Nuclear Repulsion | 2690.22914305 | Eh |
| Dispersion correction | -0.022654262 | Eh |
Report data
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