GENERAL INFO
| Title: | metsulfuron-methyl_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426193 |
| 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 | 1.774427 |
| S1 | N8 | 1.663758 |
| S1 | O2 | 1.452287 |
| S1 | O3 | 1.446961 |
| O4 | C24 | 1.430366 |
| O4 | C19 | 1.316116 |
| O5 | C19 | 1.203198 |
| O6 | C20 | 1.210361 |
| O7 | C26 | 1.429170 |
| O7 | C23 | 1.309860 |
| N8 | C20 | 1.365023 |
| N8 | H28 | 1.027420 |
| N9 | C20 | 1.381909 |
| N9 | C21 | 1.366721 |
| N9 | H41 | 1.013061 |
| N10 | C22 | 1.328233 |
| N10 | C21 | 1.324430 |
| N11 | C21 | 1.324414 |
| N11 | C23 | 1.324084 |
| N12 | C22 | 1.327197 |
| N12 | C23 | 1.321824 |
| C13 | C14 | 1.396783 |
| C13 | C15 | 1.386993 |
| C14 | C19 | 1.494658 |
| C14 | C16 | 1.388598 |
| C15 | C17 | 1.386490 |
| C15 | H27 | 1.080370 |
| C16 | C18 | 1.387178 |
| C16 | H29 | 1.082071 |
| C17 | C18 | 1.384382 |
| C17 | H30 | 1.081445 |
| C18 | H31 | 1.081718 |
| C22 | C25 | 1.486956 |
| C24 | H36 | 1.090292 |
| C24 | H40 | 1.089834 |
| C24 | H35 | 1.085750 |
| C25 | H33 | 1.092322 |
| C25 | H32 | 1.089071 |
| C25 | H34 | 1.086928 |
| C26 | H39 | 1.089960 |
| C26 | H38 | 1.089547 |
| C26 | H37 | 1.086535 |
Solvation input
| CPCM Dielectric | -0.04788951Eh |
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 | -1666.03947004 | Eh |
| Nuclear Repulsion | 2702.87170136 | Eh |
| Electronic Energy | -4368.91117140 | Eh |
| One Electron Energy | -7655.15305223 | Eh |
| Two Electron Energy | 3286.24188083 | Eh |
| Potential Energy | -3326.12898389 | Eh |
| Kinetic Energy | 1660.08951385 | Eh |
| Virial Ratio | 2.00358412 | |
| Dispersion correction | -0.023562950 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.16920 | 7.79182 | -1.37739 |
| y | -5.06224 | 5.39528 | 0.33305 |
| z | -7.51029 | 5.41357 | -2.09672 |
| μ [Debye] | 6.43248 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03947004 | Eh |
| Final Single Point Energy | -1666.06303299 | |
| CPCM Dielectric | -0.04788951 | Eh |
| Nuclear Repulsion | 2702.87170136 | Eh |
| Dispersion correction | -0.023562950 | Eh |
Report data
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