GENERAL INFO
| Title: | metsulfuron-methyl_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426182 |
| 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 | 1.771922 |
| S1 | N8 | 1.665929 |
| S1 | O2 | 1.452404 |
| S1 | O3 | 1.446655 |
| O4 | C24 | 1.434247 |
| O4 | C19 | 1.313959 |
| O5 | C19 | 1.205955 |
| O6 | C20 | 1.213232 |
| O7 | C26 | 1.429644 |
| O7 | C23 | 1.310807 |
| N8 | C20 | 1.366142 |
| N8 | H28 | 1.028326 |
| N9 | C20 | 1.378073 |
| N9 | C21 | 1.369181 |
| N9 | H41 | 1.012981 |
| N10 | C22 | 1.331463 |
| N10 | C21 | 1.321899 |
| N11 | C21 | 1.325269 |
| N11 | C23 | 1.321976 |
| N12 | C22 | 1.325223 |
| N12 | C23 | 1.324986 |
| C13 | C14 | 1.395452 |
| C13 | C15 | 1.386103 |
| C14 | C19 | 1.494128 |
| C14 | C16 | 1.387119 |
| C15 | C17 | 1.386301 |
| C15 | H27 | 1.080253 |
| C16 | C18 | 1.388046 |
| C16 | H29 | 1.082088 |
| C17 | C18 | 1.384345 |
| C17 | H30 | 1.080978 |
| C18 | H31 | 1.081283 |
| C22 | C25 | 1.484910 |
| C24 | H40 | 1.089740 |
| C24 | H35 | 1.089241 |
| C24 | H36 | 1.085238 |
| C25 | H33 | 1.092197 |
| C25 | H32 | 1.088626 |
| C25 | H34 | 1.086381 |
| C26 | H38 | 1.089326 |
| C26 | H37 | 1.089308 |
| C26 | H39 | 1.086041 |
Solvation input
| CPCM Dielectric | -0.05270396Eh |
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 | -1666.03919947 | Eh |
| Nuclear Repulsion | 2695.28061658 | Eh |
| Electronic Energy | -4361.31981605 | Eh |
| One Electron Energy | -7641.65544171 | Eh |
| Two Electron Energy | 3280.33562566 | Eh |
| Potential Energy | -3326.12021371 | Eh |
| Kinetic Energy | 1660.08101424 | Eh |
| Virial Ratio | 2.00358909 | |
| Dispersion correction | -0.022690642 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.20055 | 5.34966 | 0.14912 |
| y | -8.67720 | 7.59992 | -1.07728 |
| z | -8.26222 | 5.88334 | -2.37888 |
| μ [Debye] | 6.64855 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03919947 | Eh |
| Final Single Point Energy | -1666.06189011 | |
| CPCM Dielectric | -0.05270396 | Eh |
| Nuclear Repulsion | 2695.28061658 | Eh |
| Dispersion correction | -0.022690642 | Eh |
Report data
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