GENERAL INFO
| Title: | metsulfuron-methyl_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429799 |
| 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 | 1.772260 |
| S1 | O3 | 1.447041 |
| S1 | O2 | 1.452975 |
| S1 | N8 | 1.666275 |
| O4 | C19 | 1.313929 |
| O4 | C24 | 1.433786 |
| O5 | C19 | 1.206130 |
| O6 | C20 | 1.213049 |
| O7 | C23 | 1.310611 |
| O7 | C26 | 1.429873 |
| N8 | C20 | 1.366887 |
| N8 | H28 | 1.029184 |
| N9 | H41 | 1.012970 |
| N9 | C20 | 1.378375 |
| N9 | C21 | 1.369724 |
| N10 | C22 | 1.331633 |
| N10 | C21 | 1.321877 |
| N11 | C23 | 1.321780 |
| N11 | C21 | 1.324478 |
| N12 | C22 | 1.325600 |
| N12 | C23 | 1.324843 |
| C13 | C15 | 1.385884 |
| C13 | C14 | 1.395651 |
| C14 | C19 | 1.494417 |
| C14 | C16 | 1.387290 |
| C15 | H27 | 1.080189 |
| C15 | C17 | 1.386334 |
| C16 | H29 | 1.082060 |
| C16 | C18 | 1.387832 |
| C17 | C18 | 1.384225 |
| C17 | H30 | 1.080984 |
| C18 | H31 | 1.081281 |
| C22 | C25 | 1.485153 |
| C24 | H40 | 1.085201 |
| C24 | H36 | 1.088907 |
| C24 | H35 | 1.089535 |
| C25 | H32 | 1.092498 |
| C25 | H33 | 1.088129 |
| C25 | H34 | 1.086431 |
| C26 | H37 | 1.089431 |
| C26 | H38 | 1.089186 |
| C26 | H39 | 1.086027 |
Solvation input
| CPCM Dielectric | -0.05240658Eh |
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 | -1666.03834147 | Eh |
| Nuclear Repulsion | 2712.86587643 | Eh |
| Electronic Energy | -4378.90421790 | Eh |
| One Electron Energy | -7676.81421982 | Eh |
| Two Electron Energy | 3297.91000192 | Eh |
| Potential Energy | -3326.12280655 | Eh |
| Kinetic Energy | 1660.08446508 | Eh |
| Virial Ratio | 2.00358649 | |
| Dispersion correction | -0.023220134 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.47662 | 5.51044 | 0.03382 |
| y | -8.78641 | 7.69318 | -1.09323 |
| z | -9.09308 | 6.55313 | -2.53995 |
| μ [Debye] | 7.02917 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03834147 | Eh |
| Final Single Point Energy | -1666.0615616 | |
| CPCM Dielectric | -0.05240658 | Eh |
| Nuclear Repulsion | 2712.86587643 | Eh |
| Dispersion correction | -0.023220134 | Eh |
Report data
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