GENERAL INFO
| Title: | metsulfuron-methyl_CONF28_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429793 |
| 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 | O2 | 1.447447 |
| S1 | O3 | 1.452239 |
| S1 | C13 | 1.774924 |
| S1 | N8 | 1.664975 |
| O4 | C19 | 1.315411 |
| O4 | C24 | 1.432964 |
| O5 | C19 | 1.205984 |
| O6 | C20 | 1.213005 |
| O7 | C23 | 1.311285 |
| O7 | C26 | 1.427934 |
| N8 | C20 | 1.366163 |
| N8 | H28 | 1.032492 |
| N9 | C20 | 1.378762 |
| N9 | H41 | 1.013060 |
| N9 | C21 | 1.369448 |
| N10 | C22 | 1.335585 |
| N10 | C21 | 1.320425 |
| N11 | C23 | 1.317741 |
| N11 | C21 | 1.325699 |
| N12 | C22 | 1.318157 |
| N12 | C23 | 1.332627 |
| C13 | C14 | 1.396966 |
| C13 | C15 | 1.385569 |
| C14 | C16 | 1.387621 |
| C14 | C19 | 1.493172 |
| C15 | C17 | 1.386951 |
| C15 | H27 | 1.080092 |
| C16 | C18 | 1.388322 |
| C16 | H29 | 1.081705 |
| C17 | H30 | 1.081081 |
| C17 | C18 | 1.383748 |
| C18 | H31 | 1.081338 |
| C22 | C25 | 1.484366 |
| C24 | H35 | 1.089469 |
| C24 | H40 | 1.089398 |
| C24 | H36 | 1.085379 |
| C25 | H32 | 1.091307 |
| C25 | H33 | 1.085940 |
| C25 | H34 | 1.090469 |
| C26 | H39 | 1.089109 |
| C26 | H37 | 1.089224 |
| C26 | H38 | 1.086009 |
Solvation input
| CPCM Dielectric | -0.05380159Eh |
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 | -1666.03875263 | Eh |
| Nuclear Repulsion | 2669.34212271 | Eh |
| Electronic Energy | -4335.38087533 | Eh |
| One Electron Energy | -7590.37525849 | Eh |
| Two Electron Energy | 3254.99438315 | Eh |
| Potential Energy | -3326.12648459 | Eh |
| Kinetic Energy | 1660.08773196 | Eh |
| Virial Ratio | 2.00358476 | |
| Dispersion correction | -0.021674136 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.92322 | 5.00250 | 0.07927 |
| y | -13.21633 | 10.09460 | -3.12173 |
| z | -2.56387 | 3.24461 | 0.68074 |
| μ [Debye] | 8.12378 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03875263 | Eh |
| Final Single Point Energy | -1666.06042676 | |
| CPCM Dielectric | -0.05380159 | Eh |
| Nuclear Repulsion | 2669.34212271 | Eh |
| Dispersion correction | -0.021674136 | Eh |
Report data
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