GENERAL INFO
| Title: | metsulfuron-methyl_CONF49_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426155 |
| 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 | 1.772670 |
| S1 | N8 | 1.661343 |
| S1 | O2 | 1.452661 |
| S1 | O3 | 1.448613 |
| O4 | C24 | 1.432280 |
| O4 | C19 | 1.314775 |
| O5 | C19 | 1.205609 |
| O6 | C20 | 1.212691 |
| O7 | C26 | 1.428987 |
| O7 | C23 | 1.311986 |
| N8 | C20 | 1.364388 |
| N8 | H28 | 1.033232 |
| N9 | C20 | 1.379327 |
| N9 | C21 | 1.368032 |
| N9 | H41 | 1.013228 |
| N10 | C22 | 1.332746 |
| N10 | C21 | 1.324180 |
| N11 | C21 | 1.323366 |
| N11 | C23 | 1.319948 |
| N12 | C23 | 1.329288 |
| N12 | C22 | 1.320837 |
| C13 | C14 | 1.397000 |
| C13 | C15 | 1.386512 |
| C14 | C19 | 1.493440 |
| C14 | C16 | 1.387607 |
| C15 | C17 | 1.386553 |
| C15 | H27 | 1.080191 |
| C16 | C18 | 1.387333 |
| C16 | H29 | 1.081978 |
| C17 | C18 | 1.384277 |
| C17 | H30 | 1.080961 |
| C18 | H31 | 1.081329 |
| C22 | C25 | 1.485277 |
| C24 | H40 | 1.089334 |
| C24 | H36 | 1.089323 |
| C24 | H35 | 1.084818 |
| C25 | H34 | 1.091383 |
| C25 | H32 | 1.089594 |
| C25 | H33 | 1.086464 |
| C26 | H37 | 1.089193 |
| C26 | H39 | 1.089144 |
| C26 | H38 | 1.086011 |
Solvation input
| CPCM Dielectric | -0.05900673Eh |
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 | -1666.03919674 | Eh |
| Nuclear Repulsion | 2669.12543481 | Eh |
| Electronic Energy | -4335.16463155 | Eh |
| One Electron Energy | -7588.24031052 | Eh |
| Two Electron Energy | 3253.07567897 | Eh |
| Potential Energy | -3326.12862533 | Eh |
| Kinetic Energy | 1660.08942859 | Eh |
| Virial Ratio | 2.00358400 | |
| Dispersion correction | -0.022682899 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.16867 | 7.93901 | -2.22966 |
| y | -6.03502 | 6.37772 | 0.34270 |
| z | -8.12061 | 5.20942 | -2.91120 |
| μ [Debye] | 9.36124 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03919674 | Eh |
| Final Single Point Energy | -1666.06187964 | |
| CPCM Dielectric | -0.05900673 | Eh |
| Nuclear Repulsion | 2669.12543481 | Eh |
| Dispersion correction | -0.022682899 | Eh |
Report data
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