GENERAL INFO
| Title: | ethametsulfuron_CONF432_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428445 |
| 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 | 1.774419 |
| S1 | N8 | 1.658157 |
| S1 | O3 | 1.451296 |
| S1 | O2 | 1.446355 |
| O4 | C26 | 1.430232 |
| O4 | C20 | 1.316237 |
| O5 | C20 | 1.203590 |
| O6 | C25 | 1.437549 |
| O6 | C24 | 1.313982 |
| O7 | C21 | 1.210796 |
| N8 | C21 | 1.366857 |
| N8 | H30 | 1.032038 |
| N9 | C21 | 1.378831 |
| N9 | C22 | 1.372519 |
| N9 | H46 | 1.011953 |
| N10 | C23 | 1.340076 |
| N10 | C22 | 1.313206 |
| N11 | C24 | 1.329580 |
| N11 | C22 | 1.328086 |
| N12 | C23 | 1.341680 |
| N12 | C24 | 1.311604 |
| N13 | C28 | 1.441157 |
| N13 | C23 | 1.328154 |
| N13 | H36 | 1.007835 |
| C14 | C15 | 1.395907 |
| C14 | C16 | 1.385368 |
| C15 | C20 | 1.493436 |
| C15 | C17 | 1.387446 |
| C16 | C18 | 1.386909 |
| C16 | H29 | 1.080104 |
| C17 | C19 | 1.388046 |
| C17 | H31 | 1.081743 |
| C18 | C19 | 1.384087 |
| C18 | H32 | 1.081222 |
| C19 | H33 | 1.081418 |
| C25 | C27 | 1.506636 |
| C25 | H34 | 1.091888 |
| C25 | H35 | 1.090569 |
| C26 | H38 | 1.090380 |
| C26 | H37 | 1.089622 |
| C26 | H39 | 1.086041 |
| C27 | H41 | 1.090035 |
| C27 | H42 | 1.089975 |
| C27 | H40 | 1.089854 |
| C28 | H43 | 1.090809 |
| C28 | H44 | 1.089716 |
| C28 | H45 | 1.084909 |
Solvation input
| CPCM Dielectric | -0.04456165Eh |
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 | -1760.73617570 | Eh |
| Nuclear Repulsion | 3022.34663554 | Eh |
| Electronic Energy | -4783.08281125 | Eh |
| One Electron Energy | -8423.14615545 | Eh |
| Two Electron Energy | 3640.06334421 | Eh |
| Potential Energy | -3515.12775437 | Eh |
| Kinetic Energy | 1754.39157866 | Eh |
| Virial Ratio | 2.00361641 | |
| Dispersion correction | -0.025259951 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.01581 | 8.20689 | -0.80892 |
| y | 9.35940 | -9.71389 | -0.35450 |
| z | -11.96252 | 8.97916 | -2.98336 |
| μ [Debye] | 7.90841 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.7361757 | Eh |
| Final Single Point Energy | -1760.76143565 | |
| CPCM Dielectric | -0.04456165 | Eh |
| Nuclear Repulsion | 3022.34663554 | Eh |
| Dispersion correction | -0.025259951 | Eh |
Report data
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