GENERAL INFO
| Title: | metsulfuron-methyl_CONF27_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426177 |
| 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 | 1.772699 |
| S1 | N8 | 1.662056 |
| S1 | O2 | 1.453788 |
| S1 | O3 | 1.447584 |
| O4 | C24 | 1.433999 |
| O4 | C19 | 1.314142 |
| O5 | C19 | 1.205910 |
| O6 | C20 | 1.212919 |
| O7 | C26 | 1.428871 |
| O7 | C23 | 1.311186 |
| N8 | C20 | 1.365346 |
| N8 | H28 | 1.034252 |
| N9 | C20 | 1.379253 |
| N9 | C21 | 1.369887 |
| N9 | H41 | 1.013270 |
| N10 | C22 | 1.334439 |
| N10 | C21 | 1.321143 |
| N11 | C21 | 1.325110 |
| N11 | C23 | 1.318638 |
| N12 | C23 | 1.332586 |
| N12 | C22 | 1.318070 |
| C13 | C14 | 1.396059 |
| C13 | C15 | 1.385483 |
| C14 | C19 | 1.494523 |
| C14 | C16 | 1.387423 |
| C15 | C17 | 1.386859 |
| C15 | H27 | 1.080352 |
| C16 | C18 | 1.388078 |
| C16 | H29 | 1.081930 |
| C17 | C18 | 1.384567 |
| C17 | H30 | 1.080972 |
| C18 | H31 | 1.081391 |
| C22 | C25 | 1.484434 |
| C24 | H40 | 1.089596 |
| C24 | H35 | 1.089396 |
| C24 | H36 | 1.085348 |
| C25 | H33 | 1.091731 |
| C25 | H34 | 1.089765 |
| C25 | H32 | 1.085927 |
| C26 | H38 | 1.089060 |
| C26 | H37 | 1.089002 |
| C26 | H39 | 1.085972 |
Solvation input
| CPCM Dielectric | -0.05390154Eh |
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 | -1666.03784661 | Eh |
| Nuclear Repulsion | 2680.52163732 | Eh |
| Electronic Energy | -4346.55948394 | Eh |
| One Electron Energy | -7612.76889994 | Eh |
| Two Electron Energy | 3266.20941600 | Eh |
| Potential Energy | -3326.13065257 | Eh |
| Kinetic Energy | 1660.09280596 | Eh |
| Virial Ratio | 2.00358115 | |
| Dispersion correction | -0.021992424 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.85876 | 5.39580 | -0.46296 |
| y | -10.34200 | 9.05691 | -1.28509 |
| z | -7.85286 | 5.04339 | -2.80947 |
| μ [Debye] | 7.94039 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03784661 | Eh |
| Final Single Point Energy | -1666.05983904 | |
| CPCM Dielectric | -0.05390154 | Eh |
| Nuclear Repulsion | 2680.52163732 | Eh |
| Dispersion correction | -0.021992424 | Eh |
Report data
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