GENERAL INFO
| Title: | metsulfuron-methyl_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426188 |
| 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 | 1.772961 |
| S1 | N8 | 1.666045 |
| S1 | O2 | 1.453354 |
| S1 | O3 | 1.447057 |
| O4 | C24 | 1.433415 |
| O4 | C19 | 1.314277 |
| O5 | C19 | 1.206062 |
| O6 | C20 | 1.213070 |
| O7 | C26 | 1.429859 |
| O7 | C23 | 1.310625 |
| N8 | C20 | 1.366745 |
| N8 | H28 | 1.029570 |
| N9 | C20 | 1.378548 |
| N9 | C21 | 1.370084 |
| N9 | H41 | 1.012998 |
| N10 | C22 | 1.332157 |
| N10 | C21 | 1.321380 |
| N11 | C21 | 1.324516 |
| N11 | C23 | 1.321250 |
| N12 | C22 | 1.325376 |
| N12 | C23 | 1.325132 |
| C13 | C14 | 1.395614 |
| C13 | C15 | 1.385866 |
| C14 | C19 | 1.494398 |
| C14 | C16 | 1.387544 |
| C15 | C17 | 1.386329 |
| C15 | H27 | 1.080233 |
| C16 | C18 | 1.387690 |
| C16 | H29 | 1.082102 |
| C17 | C18 | 1.384373 |
| C17 | H30 | 1.081018 |
| C18 | H31 | 1.081314 |
| C22 | C25 | 1.485073 |
| C24 | H35 | 1.089824 |
| C24 | H36 | 1.089346 |
| C24 | H40 | 1.085344 |
| C25 | H33 | 1.092202 |
| C25 | H34 | 1.088678 |
| C25 | H32 | 1.086215 |
| C26 | H38 | 1.089620 |
| C26 | H39 | 1.089228 |
| C26 | H37 | 1.086013 |
Solvation input
| CPCM Dielectric | -0.05234905Eh |
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 | -1666.03809591 | Eh |
| Nuclear Repulsion | 2717.37669958 | Eh |
| Electronic Energy | -4383.41479550 | Eh |
| One Electron Energy | -7685.83439513 | Eh |
| Two Electron Energy | 3302.41959964 | Eh |
| Potential Energy | -3326.12121904 | Eh |
| Kinetic Energy | 1660.08312313 | Eh |
| Virial Ratio | 2.00358715 | |
| Dispersion correction | -0.023355420 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.52470 | 5.52916 | 0.00446 |
| y | -8.76607 | 7.68750 | -1.07857 |
| z | -9.20071 | 6.65834 | -2.54237 |
| μ [Debye] | 7.01968 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03809591 | Eh |
| Final Single Point Energy | -1666.06145133 | |
| CPCM Dielectric | -0.05234905 | Eh |
| Nuclear Repulsion | 2717.37669958 | Eh |
| Dispersion correction | -0.023355420 | Eh |
Report data
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