GENERAL INFO
| Title: | metsulfuron-methyl_CONF34_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426169 |
| 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 | 1.771998 |
| S1 | N8 | 1.664673 |
| S1 | O3 | 1.451990 |
| S1 | O2 | 1.446923 |
| O4 | C24 | 1.433999 |
| O4 | C19 | 1.314630 |
| O5 | C19 | 1.206070 |
| O6 | C20 | 1.213061 |
| O7 | C26 | 1.428521 |
| O7 | C23 | 1.311235 |
| N8 | C20 | 1.366874 |
| N8 | H28 | 1.032911 |
| N9 | C20 | 1.379046 |
| N9 | C21 | 1.369427 |
| N9 | H41 | 1.013083 |
| N10 | C22 | 1.335501 |
| N10 | C21 | 1.320478 |
| N11 | C21 | 1.325528 |
| N11 | C23 | 1.317897 |
| N12 | C23 | 1.332686 |
| N12 | C22 | 1.318121 |
| C13 | C14 | 1.396299 |
| C13 | C15 | 1.385670 |
| C14 | C19 | 1.494358 |
| C14 | C16 | 1.387384 |
| C15 | C17 | 1.386509 |
| C15 | H27 | 1.080135 |
| C16 | C18 | 1.388289 |
| C16 | H29 | 1.081759 |
| C17 | C18 | 1.384133 |
| C17 | H30 | 1.081032 |
| C18 | H31 | 1.081292 |
| C22 | C25 | 1.484520 |
| C24 | H40 | 1.089845 |
| C24 | H36 | 1.089806 |
| C24 | H35 | 1.085941 |
| C25 | H32 | 1.091242 |
| C25 | H34 | 1.090554 |
| C25 | H33 | 1.085904 |
| C26 | H37 | 1.089112 |
| C26 | H39 | 1.089048 |
| C26 | H38 | 1.086022 |
Solvation input
| CPCM Dielectric | -0.05381210Eh |
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 | -1666.03880873 | Eh |
| Nuclear Repulsion | 2672.53404854 | Eh |
| Electronic Energy | -4338.57285727 | Eh |
| One Electron Energy | -7596.73907314 | Eh |
| Two Electron Energy | 3258.16621588 | Eh |
| Potential Energy | -3326.12786891 | Eh |
| Kinetic Energy | 1660.08906018 | Eh |
| Virial Ratio | 2.00358399 | |
| Dispersion correction | -0.021820712 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.05511 | 5.03273 | -0.02238 |
| y | -13.26797 | 10.18703 | -3.08094 |
| z | -2.12819 | 2.94905 | 0.82086 |
| μ [Debye] | 8.10452 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03880873 | Eh |
| Final Single Point Energy | -1666.06062944 | |
| CPCM Dielectric | -0.0538121 | Eh |
| Nuclear Repulsion | 2672.53404854 | Eh |
| Dispersion correction | -0.021820712 | Eh |
Report data
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