GENERAL INFO
| Title: | metsulfuron-methyl_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426184 |
| 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 | 1.774758 |
| S1 | N8 | 1.665172 |
| S1 | O3 | 1.453242 |
| S1 | O2 | 1.446820 |
| O4 | C24 | 1.432975 |
| O4 | C19 | 1.314551 |
| O5 | C19 | 1.206117 |
| O6 | C20 | 1.213110 |
| O7 | C26 | 1.430116 |
| O7 | C23 | 1.310766 |
| N8 | C20 | 1.367132 |
| N8 | H28 | 1.030211 |
| N9 | C20 | 1.378951 |
| N9 | C21 | 1.370531 |
| N9 | H41 | 1.013139 |
| N10 | C22 | 1.332674 |
| N10 | C21 | 1.320311 |
| N11 | C21 | 1.324712 |
| N11 | C23 | 1.320366 |
| N12 | C23 | 1.325652 |
| N12 | C22 | 1.324984 |
| C13 | C14 | 1.396201 |
| C13 | C15 | 1.386033 |
| C14 | C19 | 1.493973 |
| C14 | C16 | 1.387540 |
| C15 | C17 | 1.386428 |
| C15 | H27 | 1.080175 |
| C16 | C18 | 1.387924 |
| C16 | H29 | 1.081906 |
| C17 | C18 | 1.384167 |
| C17 | H30 | 1.080907 |
| C18 | H31 | 1.081439 |
| C22 | C25 | 1.484674 |
| C24 | H36 | 1.089038 |
| C24 | H35 | 1.088352 |
| C24 | H40 | 1.084534 |
| C25 | H33 | 1.090673 |
| C25 | H34 | 1.090352 |
| C25 | H32 | 1.085916 |
| C26 | H37 | 1.089750 |
| C26 | H39 | 1.089283 |
| C26 | H38 | 1.085959 |
Solvation input
| CPCM Dielectric | -0.05216812Eh |
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 | -1666.03798490 | Eh |
| Nuclear Repulsion | 2721.89617652 | Eh |
| Electronic Energy | -4387.93416143 | Eh |
| One Electron Energy | -7694.89558161 | Eh |
| Two Electron Energy | 3306.96142018 | Eh |
| Potential Energy | -3326.12810706 | Eh |
| Kinetic Energy | 1660.09012216 | Eh |
| Virial Ratio | 2.00358286 | |
| Dispersion correction | -0.023486191 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.10127 | 5.20153 | 0.10026 |
| y | -6.68178 | 6.14468 | -0.53710 |
| z | 11.06120 | -8.35730 | 2.70390 |
| μ [Debye] | 7.01168 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.0379849 | Eh |
| Final Single Point Energy | -1666.06147109 | |
| CPCM Dielectric | -0.05216812 | Eh |
| Nuclear Repulsion | 2721.89617652 | Eh |
| Dispersion correction | -0.023486191 | Eh |
Report data
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