GENERAL INFO
| Title: | metsulfuron-methyl_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429809 |
| 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 | 1.771764 |
| S1 | O3 | 1.445414 |
| S1 | O2 | 1.450888 |
| S1 | N8 | 1.664598 |
| O4 | C24 | 1.431939 |
| O4 | C19 | 1.314150 |
| O5 | C19 | 1.204089 |
| O6 | C20 | 1.209999 |
| O7 | C23 | 1.309689 |
| O7 | C26 | 1.427002 |
| N8 | C20 | 1.367219 |
| N8 | H28 | 1.033179 |
| N9 | C20 | 1.381885 |
| N9 | H41 | 1.013036 |
| N9 | C21 | 1.367938 |
| N10 | C22 | 1.334997 |
| N10 | C21 | 1.321210 |
| N11 | C21 | 1.325917 |
| N11 | C23 | 1.318039 |
| N12 | C22 | 1.316976 |
| N12 | C23 | 1.331694 |
| C13 | C15 | 1.385831 |
| C13 | C14 | 1.395231 |
| C14 | C16 | 1.387130 |
| C14 | C19 | 1.496950 |
| C15 | H27 | 1.080855 |
| C15 | C17 | 1.386543 |
| C16 | C18 | 1.388049 |
| C16 | H29 | 1.082566 |
| C17 | C18 | 1.384734 |
| C17 | H30 | 1.081475 |
| C18 | H31 | 1.081793 |
| C22 | C25 | 1.485596 |
| C24 | H40 | 1.090470 |
| C24 | H36 | 1.086276 |
| C24 | H35 | 1.090298 |
| C25 | H34 | 1.090347 |
| C25 | H33 | 1.091659 |
| C25 | H32 | 1.086493 |
| C26 | H38 | 1.089803 |
| C26 | H37 | 1.089807 |
| C26 | H39 | 1.086624 |
Solvation input
| CPCM Dielectric | -0.04455051Eh |
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 | -1666.04089778 | Eh |
| Nuclear Repulsion | 2670.85174945 | Eh |
| Electronic Energy | -4336.89264722 | Eh |
| One Electron Energy | -7593.14405996 | Eh |
| Two Electron Energy | 3256.25141274 | Eh |
| Potential Energy | -3326.13983456 | Eh |
| Kinetic Energy | 1660.09893679 | Eh |
| Virial Ratio | 2.00357928 | |
| Dispersion correction | -0.021822288 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.14875 | 5.53730 | -0.61145 |
| y | -8.58961 | 7.98051 | -0.60911 |
| z | -8.96699 | 6.21599 | -2.75100 |
| μ [Debye] | 7.32854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04089778 | Eh |
| Final Single Point Energy | -1666.06272006 | |
| CPCM Dielectric | -0.04455051 | Eh |
| Nuclear Repulsion | 2670.85174945 | Eh |
| Dispersion correction | -0.021822288 | Eh |
Report data
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