GENERAL INFO
| Title: | metsulfuron-methyl_CONF42_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426162 |
| 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 | 1.771431 |
| S1 | N8 | 1.663838 |
| S1 | O2 | 1.451804 |
| S1 | O3 | 1.446505 |
| O4 | C24 | 1.433804 |
| O4 | C19 | 1.314078 |
| O5 | C19 | 1.205769 |
| O6 | C20 | 1.212350 |
| O7 | C26 | 1.428706 |
| O7 | C23 | 1.311261 |
| N8 | C20 | 1.367177 |
| N8 | H28 | 1.033991 |
| N9 | C20 | 1.378767 |
| N9 | C21 | 1.370338 |
| N9 | H41 | 1.012976 |
| N10 | C22 | 1.329306 |
| N10 | C21 | 1.326202 |
| N11 | C23 | 1.323619 |
| N11 | C21 | 1.320002 |
| N12 | C23 | 1.326689 |
| N12 | C22 | 1.322949 |
| C13 | C14 | 1.395832 |
| C13 | C15 | 1.385986 |
| C14 | C19 | 1.495735 |
| C14 | C16 | 1.387122 |
| C15 | C17 | 1.386590 |
| C15 | H27 | 1.080672 |
| C16 | C18 | 1.388361 |
| C16 | H29 | 1.082211 |
| C17 | C18 | 1.384673 |
| C17 | H30 | 1.081125 |
| C18 | H31 | 1.081385 |
| C22 | C25 | 1.484244 |
| C24 | H36 | 1.090686 |
| C24 | H40 | 1.090382 |
| C24 | H35 | 1.085451 |
| C25 | H33 | 1.091437 |
| C25 | H34 | 1.090230 |
| C25 | H32 | 1.085799 |
| C26 | H37 | 1.088972 |
| C26 | H38 | 1.088937 |
| C26 | H39 | 1.085988 |
Solvation input
| CPCM Dielectric | -0.05303952Eh |
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 | -1666.03845467 | Eh |
| Nuclear Repulsion | 2669.14551905 | Eh |
| Electronic Energy | -4335.18397372 | Eh |
| One Electron Energy | -7590.07958145 | Eh |
| Two Electron Energy | 3254.89560773 | Eh |
| Potential Energy | -3326.12935261 | Eh |
| Kinetic Energy | 1660.09089794 | Eh |
| Virial Ratio | 2.00358267 | |
| Dispersion correction | -0.021893230 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.07757 | 6.95679 | -1.12078 |
| y | -15.40287 | 12.97369 | -2.42919 |
| z | -7.49541 | 4.93133 | -2.56408 |
| μ [Debye] | 9.41893 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03845467 | Eh |
| Final Single Point Energy | -1666.0603479 | |
| CPCM Dielectric | -0.05303952 | Eh |
| Nuclear Repulsion | 2669.14551905 | Eh |
| Dispersion correction | -0.021893230 | Eh |
Report data
This HTML file
