GENERAL INFO
| Title: | metsulfuron-methyl_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426217 |
| 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 | 1.773987 |
| S1 | N8 | 1.661478 |
| S1 | O3 | 1.451489 |
| S1 | O2 | 1.447141 |
| O4 | C24 | 1.431914 |
| O4 | C19 | 1.315862 |
| O5 | C19 | 1.204496 |
| O6 | C20 | 1.210534 |
| O7 | C26 | 1.429240 |
| O7 | C23 | 1.309161 |
| N8 | C20 | 1.365415 |
| N8 | H28 | 1.028306 |
| N9 | C20 | 1.381566 |
| N9 | C21 | 1.367791 |
| N9 | H41 | 1.013178 |
| N10 | C22 | 1.331590 |
| N10 | C21 | 1.321034 |
| N11 | C21 | 1.326249 |
| N11 | C23 | 1.321466 |
| N12 | C23 | 1.325433 |
| N12 | C22 | 1.324264 |
| C13 | C14 | 1.397846 |
| C13 | C15 | 1.385764 |
| C14 | C19 | 1.494868 |
| C14 | C16 | 1.388487 |
| C15 | C17 | 1.386832 |
| C15 | H27 | 1.080399 |
| C16 | C18 | 1.387998 |
| C16 | H29 | 1.082120 |
| C17 | C18 | 1.383671 |
| C17 | H30 | 1.081378 |
| C18 | H31 | 1.081748 |
| C22 | C25 | 1.487078 |
| C24 | H36 | 1.090612 |
| C24 | H35 | 1.090442 |
| C24 | H40 | 1.086699 |
| C25 | H34 | 1.091136 |
| C25 | H33 | 1.091018 |
| C25 | H32 | 1.086745 |
| C26 | H39 | 1.090195 |
| C26 | H37 | 1.089792 |
| C26 | H38 | 1.086706 |
Solvation input
| CPCM Dielectric | -0.04356966Eh |
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 | -1666.04078896 | Eh |
| Nuclear Repulsion | 2688.85031124 | Eh |
| Electronic Energy | -4354.89110020 | Eh |
| One Electron Energy | -7628.77225942 | Eh |
| Two Electron Energy | 3273.88115922 | Eh |
| Potential Energy | -3326.12122215 | Eh |
| Kinetic Energy | 1660.08043319 | Eh |
| Virial Ratio | 2.00359040 | |
| Dispersion correction | -0.022336002 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.40720 | 4.78683 | 0.37963 |
| y | -6.92627 | 6.34801 | -0.57826 |
| z | 10.25278 | -7.73478 | 2.51800 |
| μ [Debye] | 6.63737 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.04078896 | Eh |
| Final Single Point Energy | -1666.06312496 | |
| CPCM Dielectric | -0.04356966 | Eh |
| Nuclear Repulsion | 2688.85031124 | Eh |
| Dispersion correction | -0.022336002 | Eh |
Report data
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