GENERAL INFO
| Title: | metsulfuron-methyl_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429800 |
| 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 | 1.773020 |
| S1 | O2 | 1.447993 |
| S1 | O3 | 1.452797 |
| S1 | N8 | 1.662611 |
| O4 | C24 | 1.433814 |
| O4 | C19 | 1.315003 |
| O5 | C19 | 1.206007 |
| O6 | C20 | 1.213136 |
| O7 | C26 | 1.430690 |
| O7 | C23 | 1.310828 |
| N8 | C20 | 1.364910 |
| N8 | H28 | 1.029174 |
| N9 | C20 | 1.379246 |
| N9 | H41 | 1.013121 |
| N9 | C21 | 1.369283 |
| N10 | C22 | 1.332168 |
| N10 | C21 | 1.321161 |
| N11 | C23 | 1.321097 |
| N11 | C21 | 1.325219 |
| N12 | C23 | 1.325247 |
| N12 | C22 | 1.325588 |
| C13 | C15 | 1.385802 |
| C13 | C14 | 1.397084 |
| C14 | C16 | 1.387770 |
| C14 | C19 | 1.493440 |
| C15 | H27 | 1.080213 |
| C15 | C17 | 1.386767 |
| C16 | C18 | 1.388182 |
| C16 | H29 | 1.081758 |
| C17 | H30 | 1.080950 |
| C17 | C18 | 1.383885 |
| C18 | H31 | 1.081311 |
| C22 | C25 | 1.485237 |
| C24 | H40 | 1.084853 |
| C24 | H35 | 1.088762 |
| C24 | H36 | 1.089403 |
| C25 | H33 | 1.091898 |
| C25 | H32 | 1.089073 |
| C25 | H34 | 1.086220 |
| C26 | H38 | 1.089590 |
| C26 | H37 | 1.089491 |
| C26 | H39 | 1.086055 |
Solvation input
| CPCM Dielectric | -0.05263089Eh |
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 | -1666.03917132 | Eh |
| Nuclear Repulsion | 2693.48220681 | Eh |
| Electronic Energy | -4359.52137813 | Eh |
| One Electron Energy | -7638.15060597 | Eh |
| Two Electron Energy | 3278.62922784 | Eh |
| Potential Energy | -3326.11858378 | Eh |
| Kinetic Energy | 1660.07941246 | Eh |
| Virial Ratio | 2.00359004 | |
| Dispersion correction | -0.022587965 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.41222 | 4.81650 | 0.40428 |
| y | -7.34295 | 6.61590 | -0.72705 |
| z | 10.04488 | -7.41714 | 2.62774 |
| μ [Debye] | 7.00590 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03917132 | Eh |
| Final Single Point Energy | -1666.06175929 | |
| CPCM Dielectric | -0.05263089 | Eh |
| Nuclear Repulsion | 2693.48220681 | Eh |
| Dispersion correction | -0.022587965 | Eh |
Report data
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