GENERAL INFO
| Title: | metsulfuron-methyl_CONF29_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426175 |
| 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 | 1.773942 |
| S1 | N8 | 1.661628 |
| S1 | O2 | 1.452931 |
| S1 | O3 | 1.446908 |
| O4 | C24 | 1.433169 |
| O4 | C19 | 1.314419 |
| O5 | C19 | 1.206004 |
| O6 | C20 | 1.212859 |
| O7 | C26 | 1.428521 |
| O7 | C23 | 1.311218 |
| N8 | C20 | 1.365386 |
| N8 | H28 | 1.034534 |
| N9 | C20 | 1.379902 |
| N9 | C21 | 1.369575 |
| N9 | H41 | 1.013148 |
| N10 | C22 | 1.334566 |
| N10 | C21 | 1.320869 |
| N11 | C21 | 1.325418 |
| N11 | C23 | 1.318343 |
| N12 | C23 | 1.332872 |
| N12 | C22 | 1.318035 |
| C13 | C14 | 1.396604 |
| C13 | C15 | 1.385581 |
| C14 | C19 | 1.494181 |
| C14 | C16 | 1.387518 |
| C15 | C17 | 1.387085 |
| C15 | H27 | 1.080329 |
| C16 | C18 | 1.388144 |
| C16 | H29 | 1.081936 |
| C17 | C18 | 1.384386 |
| C17 | H30 | 1.081013 |
| C18 | H31 | 1.081418 |
| C22 | C25 | 1.484401 |
| C24 | H36 | 1.089612 |
| C24 | H40 | 1.089309 |
| C24 | H35 | 1.085287 |
| C25 | H33 | 1.091426 |
| C25 | H34 | 1.090614 |
| C25 | H32 | 1.085869 |
| C26 | H39 | 1.089227 |
| C26 | H38 | 1.089049 |
| C26 | H37 | 1.085958 |
Solvation input
| CPCM Dielectric | -0.05390702Eh |
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 | -1666.03830143 | Eh |
| Nuclear Repulsion | 2677.74197468 | Eh |
| Electronic Energy | -4343.78027610 | Eh |
| One Electron Energy | -7607.17746879 | Eh |
| Two Electron Energy | 3263.39719268 | Eh |
| Potential Energy | -3326.13346245 | Eh |
| Kinetic Energy | 1660.09516103 | Eh |
| Virial Ratio | 2.00358000 | |
| Dispersion correction | -0.021969433 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.76492 | 5.28407 | -0.48085 |
| y | -10.22806 | 9.02216 | -1.20590 |
| z | -8.30455 | 5.41011 | -2.89444 |
| μ [Debye] | 8.06323 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03830143 | Eh |
| Final Single Point Energy | -1666.06027086 | |
| CPCM Dielectric | -0.05390702 | Eh |
| Nuclear Repulsion | 2677.74197468 | Eh |
| Dispersion correction | -0.021969433 | Eh |
Report data
This HTML file
