GENERAL INFO
| Title: | metsulfuron-methyl_CONF17_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426185 |
| 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 | 1.772472 |
| S1 | N8 | 1.665318 |
| S1 | O2 | 1.453311 |
| S1 | O3 | 1.447042 |
| O4 | C24 | 1.433811 |
| O4 | C19 | 1.314217 |
| O5 | C19 | 1.206072 |
| O6 | C20 | 1.212882 |
| O7 | C26 | 1.430166 |
| O7 | C23 | 1.310842 |
| N8 | C20 | 1.367088 |
| N8 | H28 | 1.029989 |
| N9 | C20 | 1.378817 |
| N9 | C21 | 1.370132 |
| N9 | H41 | 1.013052 |
| N10 | C22 | 1.331186 |
| N10 | C21 | 1.322347 |
| N11 | C21 | 1.323650 |
| N11 | C23 | 1.321954 |
| N12 | C22 | 1.326511 |
| N12 | C23 | 1.323877 |
| C13 | C14 | 1.395734 |
| C13 | C15 | 1.385804 |
| C14 | C19 | 1.494642 |
| C14 | C16 | 1.387442 |
| C15 | C17 | 1.386388 |
| C15 | H27 | 1.080185 |
| C16 | C18 | 1.387763 |
| C16 | H29 | 1.082043 |
| C17 | C18 | 1.384267 |
| C17 | H30 | 1.081016 |
| C18 | H31 | 1.081292 |
| C22 | C25 | 1.485023 |
| C24 | H36 | 1.089563 |
| C24 | H40 | 1.088943 |
| C24 | H35 | 1.085226 |
| C25 | H34 | 1.092786 |
| C25 | H32 | 1.087256 |
| C25 | H33 | 1.087071 |
| C26 | H38 | 1.089713 |
| C26 | H39 | 1.089248 |
| C26 | H37 | 1.086024 |
Solvation input
| CPCM Dielectric | -0.05225241Eh |
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 | -1666.03784232 | Eh |
| Nuclear Repulsion | 2722.25489203 | Eh |
| Electronic Energy | -4388.29273435 | Eh |
| One Electron Energy | -7695.57756524 | Eh |
| Two Electron Energy | 3307.28483089 | Eh |
| Potential Energy | -3326.12482327 | Eh |
| Kinetic Energy | 1660.08698096 | Eh |
| Virial Ratio | 2.00358467 | |
| Dispersion correction | -0.023536212 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.55522 | 5.54543 | -0.00979 |
| y | -8.82977 | 7.73629 | -1.09348 |
| z | -9.33690 | 6.77216 | -2.56473 |
| μ [Debye] | 7.08686 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03784232 | Eh |
| Final Single Point Energy | -1666.06137853 | |
| CPCM Dielectric | -0.05225241 | Eh |
| Nuclear Repulsion | 2722.25489203 | Eh |
| Dispersion correction | -0.023536212 | Eh |
Report data
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