GENERAL INFO
| Title: | metsulfuron-methyl_CONF33_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426170 |
| 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 | 1.771246 |
| S1 | N8 | 1.662287 |
| S1 | O2 | 1.452716 |
| S1 | O3 | 1.447397 |
| O4 | C24 | 1.435273 |
| O4 | C19 | 1.313879 |
| O5 | C19 | 1.205844 |
| O6 | C20 | 1.212647 |
| O7 | C26 | 1.429226 |
| O7 | C23 | 1.311140 |
| N8 | C20 | 1.366582 |
| N8 | H28 | 1.034131 |
| N9 | C20 | 1.379131 |
| N9 | C21 | 1.369609 |
| N9 | H41 | 1.012996 |
| N10 | C22 | 1.335058 |
| N10 | C21 | 1.320933 |
| N11 | C21 | 1.325338 |
| N11 | C23 | 1.318083 |
| N12 | C23 | 1.332545 |
| N12 | C22 | 1.318003 |
| C13 | C14 | 1.396244 |
| C13 | C15 | 1.385718 |
| C14 | C19 | 1.494863 |
| C14 | C16 | 1.387210 |
| C15 | C17 | 1.387136 |
| C15 | H27 | 1.080321 |
| C16 | C18 | 1.388233 |
| C16 | H29 | 1.082012 |
| C17 | C18 | 1.384287 |
| C17 | H30 | 1.080975 |
| C18 | H31 | 1.081377 |
| C22 | C25 | 1.484163 |
| C24 | H35 | 1.089384 |
| C24 | H36 | 1.089204 |
| C24 | H40 | 1.085234 |
| C25 | H32 | 1.091405 |
| C25 | H33 | 1.090322 |
| C25 | H34 | 1.085902 |
| C26 | H37 | 1.089079 |
| C26 | H39 | 1.088995 |
| C26 | H38 | 1.085920 |
Solvation input
| CPCM Dielectric | -0.05404500Eh |
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 | -1666.03844740 | Eh |
| Nuclear Repulsion | 2677.44448231 | Eh |
| Electronic Energy | -4343.48292971 | Eh |
| One Electron Energy | -7606.54303869 | Eh |
| Two Electron Energy | 3263.06010898 | Eh |
| Potential Energy | -3326.13089088 | Eh |
| Kinetic Energy | 1660.09244348 | Eh |
| Virial Ratio | 2.00358173 | |
| Dispersion correction | -0.022040522 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.00171 | 5.43781 | -0.56389 |
| y | -9.63957 | 8.62875 | -1.01081 |
| z | -8.73208 | 5.81253 | -2.91955 |
| μ [Debye] | 7.98282 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.0384474 | Eh |
| Final Single Point Energy | -1666.06048792 | |
| CPCM Dielectric | -0.054045 | Eh |
| Nuclear Repulsion | 2677.44448231 | Eh |
| Dispersion correction | -0.022040522 | Eh |
Report data
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