GENERAL INFO
| Title: | metsulfuron-methyl_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426200 |
| 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 | 1.772244 |
| S1 | N8 | 1.664976 |
| S1 | O2 | 1.450659 |
| S1 | O3 | 1.444972 |
| O4 | C24 | 1.431312 |
| O4 | C19 | 1.314561 |
| O5 | C19 | 1.204130 |
| O6 | C20 | 1.210451 |
| O7 | C26 | 1.427852 |
| O7 | C23 | 1.310438 |
| N8 | C20 | 1.367712 |
| N8 | H28 | 1.032449 |
| N9 | C20 | 1.380873 |
| N9 | C21 | 1.368648 |
| N9 | H41 | 1.013200 |
| N10 | C22 | 1.328971 |
| N10 | C21 | 1.326760 |
| N11 | C23 | 1.322394 |
| N11 | C21 | 1.320575 |
| N12 | C23 | 1.326829 |
| N12 | C22 | 1.322422 |
| C13 | C14 | 1.395142 |
| C13 | C15 | 1.385902 |
| C14 | C19 | 1.496936 |
| C14 | C16 | 1.387309 |
| C15 | C17 | 1.386651 |
| C15 | H27 | 1.080663 |
| C16 | C18 | 1.388004 |
| C16 | H29 | 1.082437 |
| C17 | C18 | 1.384635 |
| C17 | H30 | 1.081390 |
| C18 | H31 | 1.081794 |
| C22 | C25 | 1.485514 |
| C24 | H35 | 1.089653 |
| C24 | H36 | 1.089504 |
| C24 | H40 | 1.085995 |
| C25 | H33 | 1.091815 |
| C25 | H34 | 1.089966 |
| C25 | H32 | 1.086563 |
| C26 | H39 | 1.089706 |
| C26 | H37 | 1.089593 |
| C26 | H38 | 1.086588 |
Solvation input
| CPCM Dielectric | -0.04393170Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1666.04084814 | Eh |
| Nuclear Repulsion | 2664.78127345 | Eh |
| Electronic Energy | -4330.82212159 | Eh |
| One Electron Energy | -7581.16105171 | Eh |
| Two Electron Energy | 3250.33893013 | Eh |
| Potential Energy | -3326.13991877 | Eh |
| Kinetic Energy | 1660.09907063 | Eh |
| Virial Ratio | 2.00357917 | |
| Dispersion correction | -0.021737284 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.05446 | 6.98328 | -1.07118 |
| y | -15.22113 | 12.98030 | -2.24083 |
| z | -7.42040 | 5.02242 | -2.39798 |
| μ [Debye] | 8.77530 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04084814 | Eh |
| Final Single Point Energy | -1666.06258542 | |
| CPCM Dielectric | -0.0439317 | Eh |
| Nuclear Repulsion | 2664.78127345 | Eh |
| Dispersion correction | -0.021737284 | Eh |
Report data
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