GENERAL INFO
| Title: | metsulfuron-methyl_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426195 |
| 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 | 1.776414 |
| S1 | N8 | 1.664351 |
| S1 | O2 | 1.451950 |
| S1 | O3 | 1.446394 |
| O4 | C24 | 1.428940 |
| O4 | C19 | 1.317329 |
| O5 | C19 | 1.202943 |
| O6 | C20 | 1.210572 |
| O7 | C26 | 1.428718 |
| O7 | C23 | 1.309442 |
| N8 | C20 | 1.363953 |
| N8 | H28 | 1.028450 |
| N9 | C20 | 1.382476 |
| N9 | C21 | 1.366666 |
| N9 | H41 | 1.012944 |
| N10 | C22 | 1.329510 |
| N10 | C21 | 1.323202 |
| N11 | C21 | 1.325304 |
| N11 | C23 | 1.322857 |
| N12 | C22 | 1.325996 |
| N12 | C23 | 1.322637 |
| C13 | C14 | 1.396430 |
| C13 | C15 | 1.387009 |
| C14 | C19 | 1.493627 |
| C14 | C16 | 1.388942 |
| C15 | C17 | 1.385998 |
| C15 | H27 | 1.080225 |
| C16 | C18 | 1.386929 |
| C16 | H29 | 1.082033 |
| C17 | C18 | 1.384478 |
| C17 | H30 | 1.081370 |
| C18 | H31 | 1.081725 |
| C22 | C25 | 1.486603 |
| C24 | H40 | 1.089847 |
| C24 | H35 | 1.089658 |
| C24 | H36 | 1.085982 |
| C25 | H32 | 1.092836 |
| C25 | H34 | 1.087737 |
| C25 | H33 | 1.087686 |
| C26 | H39 | 1.090121 |
| C26 | H38 | 1.089696 |
| C26 | H37 | 1.086570 |
Solvation input
| CPCM Dielectric | -0.04769977Eh |
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 | -1666.03928915 | Eh |
| Nuclear Repulsion | 2704.95945255 | Eh |
| Electronic Energy | -4370.99874170 | Eh |
| One Electron Energy | -7659.31515338 | Eh |
| Two Electron Energy | 3288.31641167 | Eh |
| Potential Energy | -3326.14009735 | Eh |
| Kinetic Energy | 1660.10080820 | Eh |
| Virial Ratio | 2.00357718 | |
| Dispersion correction | -0.023653419 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.12502 | 7.76029 | -1.36473 |
| y | -4.93149 | 5.29912 | 0.36763 |
| z | -7.40237 | 5.34668 | -2.05569 |
| μ [Debye] | 6.34101 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03928915 | Eh |
| Final Single Point Energy | -1666.06294257 | |
| CPCM Dielectric | -0.04769977 | Eh |
| Nuclear Repulsion | 2704.95945255 | Eh |
| Dispersion correction | -0.023653419 | Eh |
Report data
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