GENERAL INFO
| Title: | metsulfuron-methyl_CONF41_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429784 |
| 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 | 1.770972 |
| S1 | O3 | 1.446891 |
| S1 | O2 | 1.451793 |
| S1 | N8 | 1.663282 |
| O4 | C24 | 1.434395 |
| O4 | C19 | 1.314295 |
| O5 | C19 | 1.205840 |
| O6 | C20 | 1.212856 |
| O7 | C23 | 1.311685 |
| O7 | C26 | 1.429183 |
| N8 | C20 | 1.367410 |
| N8 | H28 | 1.033668 |
| N9 | C21 | 1.370718 |
| N9 | C20 | 1.378889 |
| N9 | H41 | 1.012980 |
| N10 | C22 | 1.329678 |
| N10 | C21 | 1.326023 |
| N11 | C21 | 1.320207 |
| N11 | C23 | 1.323720 |
| N12 | C22 | 1.323118 |
| N12 | C23 | 1.326828 |
| C13 | C15 | 1.385895 |
| C13 | C14 | 1.396089 |
| C14 | C16 | 1.387221 |
| C14 | C19 | 1.495567 |
| C15 | H27 | 1.080275 |
| C15 | C17 | 1.386908 |
| C16 | C18 | 1.388287 |
| C16 | H29 | 1.081987 |
| C17 | C18 | 1.384314 |
| C17 | H30 | 1.080990 |
| C18 | H31 | 1.081355 |
| C22 | C25 | 1.484265 |
| C24 | H40 | 1.089170 |
| C24 | H36 | 1.085564 |
| C24 | H35 | 1.089079 |
| C25 | H34 | 1.090049 |
| C25 | H33 | 1.091465 |
| C25 | H32 | 1.085944 |
| C26 | H38 | 1.086042 |
| C26 | H39 | 1.088965 |
| C26 | H37 | 1.088879 |
Solvation input
| CPCM Dielectric | -0.05321705Eh |
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 | -1666.03864097 | Eh |
| Nuclear Repulsion | 2666.68180174 | Eh |
| Electronic Energy | -4332.72044271 | Eh |
| One Electron Energy | -7585.17079710 | Eh |
| Two Electron Energy | 3252.45035439 | Eh |
| Potential Energy | -3326.12319583 | Eh |
| Kinetic Energy | 1660.08455486 | Eh |
| Virial Ratio | 2.00358662 | |
| Dispersion correction | -0.021803980 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.99323 | 6.88820 | -1.10503 |
| y | -15.48502 | 13.02900 | -2.45601 |
| z | -7.57779 | 4.98315 | -2.59464 |
| μ [Debye] | 9.50552 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03864097 | Eh |
| Final Single Point Energy | -1666.06044495 | |
| CPCM Dielectric | -0.05321705 | Eh |
| Nuclear Repulsion | 2666.68180174 | Eh |
| Dispersion correction | -0.021803980 | Eh |
Report data
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