GENERAL INFO
| Title: | ethametsulfuron_CONF426_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428451 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C14 | 1.773030 |
| S1 | N8 | 1.660478 |
| S1 | O2 | 1.451006 |
| S1 | O3 | 1.445869 |
| O4 | C26 | 1.430525 |
| O4 | C20 | 1.316112 |
| O5 | C20 | 1.203234 |
| O6 | C25 | 1.436214 |
| O6 | C24 | 1.315412 |
| O7 | C21 | 1.210758 |
| N8 | C21 | 1.367027 |
| N8 | H30 | 1.032944 |
| N9 | C21 | 1.379102 |
| N9 | C22 | 1.371419 |
| N9 | H46 | 1.011860 |
| N10 | C23 | 1.342540 |
| N10 | C22 | 1.317953 |
| N11 | C24 | 1.326769 |
| N11 | C22 | 1.324061 |
| N12 | C23 | 1.335086 |
| N12 | C24 | 1.317299 |
| N13 | C28 | 1.442925 |
| N13 | C23 | 1.326742 |
| N13 | H36 | 1.006832 |
| C14 | C15 | 1.395089 |
| C14 | C16 | 1.385882 |
| C15 | C20 | 1.494951 |
| C15 | C17 | 1.387800 |
| C16 | C18 | 1.386704 |
| C16 | H29 | 1.080173 |
| C17 | C19 | 1.387824 |
| C17 | H31 | 1.082004 |
| C18 | C19 | 1.384636 |
| C18 | H32 | 1.081203 |
| C19 | H33 | 1.081569 |
| C25 | C27 | 1.510051 |
| C25 | H34 | 1.090131 |
| C25 | H35 | 1.089065 |
| C26 | H39 | 1.089862 |
| C26 | H37 | 1.089669 |
| C26 | H38 | 1.085968 |
| C27 | H40 | 1.090874 |
| C27 | H41 | 1.090484 |
| C27 | H42 | 1.089430 |
| C28 | H44 | 1.090626 |
| C28 | H45 | 1.089819 |
| C28 | H43 | 1.086329 |
Solvation input
| CPCM Dielectric | -0.04509681Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1760.73647753 | Eh |
| Nuclear Repulsion | 3002.21001430 | Eh |
| Electronic Energy | -4762.94649183 | Eh |
| One Electron Energy | -8382.72718067 | Eh |
| Two Electron Energy | 3619.78068885 | Eh |
| Potential Energy | -3515.12228290 | Eh |
| Kinetic Energy | 1754.38580537 | Eh |
| Virial Ratio | 2.00361988 | |
| Dispersion correction | -0.025242504 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.21009 | 12.76238 | -0.44772 |
| y | 3.24767 | -2.66684 | 0.58082 |
| z | 7.68217 | -5.09839 | 2.58378 |
| μ [Debye] | 6.82686 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73647753 | Eh |
| Final Single Point Energy | -1760.76172003 | |
| CPCM Dielectric | -0.04509681 | Eh |
| Nuclear Repulsion | 3002.2100143 | Eh |
| Dispersion correction | -0.025242504 | Eh |
Report data
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