GENERAL INFO
| Title: | metsulfuron-methyl_CONF15_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426187 |
| 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 | 1.773378 |
| S1 | N8 | 1.665061 |
| S1 | O3 | 1.453430 |
| S1 | O2 | 1.447502 |
| O4 | C24 | 1.434147 |
| O4 | C19 | 1.314560 |
| O5 | C19 | 1.206212 |
| O6 | C20 | 1.212802 |
| O7 | C26 | 1.430478 |
| O7 | C23 | 1.311025 |
| N8 | C20 | 1.367590 |
| N8 | H28 | 1.029818 |
| N9 | C20 | 1.378864 |
| N9 | C21 | 1.370308 |
| N9 | H41 | 1.013152 |
| N10 | C22 | 1.332159 |
| N10 | C21 | 1.320752 |
| N11 | C21 | 1.324441 |
| N11 | C23 | 1.320726 |
| N12 | C22 | 1.325496 |
| N12 | C23 | 1.325306 |
| C13 | C14 | 1.396332 |
| C13 | C15 | 1.386194 |
| C14 | C19 | 1.494263 |
| C14 | C16 | 1.387455 |
| C15 | C17 | 1.386574 |
| C15 | H27 | 1.080296 |
| C16 | C18 | 1.387889 |
| C16 | H29 | 1.081931 |
| C17 | C18 | 1.384312 |
| C17 | H30 | 1.080975 |
| C18 | H31 | 1.081384 |
| C22 | C25 | 1.484820 |
| C24 | H36 | 1.089975 |
| C24 | H35 | 1.089578 |
| C24 | H40 | 1.085784 |
| C25 | H32 | 1.091844 |
| C25 | H33 | 1.089044 |
| C25 | H34 | 1.086136 |
| C26 | H38 | 1.089651 |
| C26 | H37 | 1.089264 |
| C26 | H39 | 1.086008 |
Solvation input
| CPCM Dielectric | -0.05235102Eh |
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 | -1666.03814532 | Eh |
| Nuclear Repulsion | 2717.00814731 | Eh |
| Electronic Energy | -4383.04629263 | Eh |
| One Electron Energy | -7685.13794763 | Eh |
| Two Electron Energy | 3302.09165500 | Eh |
| Potential Energy | -3326.11318837 | Eh |
| Kinetic Energy | 1660.07504304 | Eh |
| Virial Ratio | 2.00359207 | |
| Dispersion correction | -0.023335484 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.06461 | 5.17627 | 0.11165 |
| y | -6.75716 | 6.21765 | -0.53950 |
| z | 10.79807 | -8.14888 | 2.64919 |
| μ [Debye] | 6.87777 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03814532 | Eh |
| Final Single Point Energy | -1666.0614808 | |
| CPCM Dielectric | -0.05235102 | Eh |
| Nuclear Repulsion | 2717.00814731 | Eh |
| Dispersion correction | -0.023335484 | Eh |
Report data
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