GENERAL INFO
| Title: | ethametsulfuron_CONF406_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428459 |
| 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 | 1.773796 |
| S1 | N8 | 1.660305 |
| S1 | O3 | 1.451305 |
| S1 | O2 | 1.445701 |
| O4 | C26 | 1.430963 |
| O4 | C20 | 1.315770 |
| O5 | C20 | 1.203592 |
| O6 | C25 | 1.436844 |
| O6 | C24 | 1.314410 |
| O7 | C21 | 1.210746 |
| N8 | C21 | 1.367149 |
| N8 | H30 | 1.031111 |
| N9 | C21 | 1.378638 |
| N9 | C22 | 1.373036 |
| N9 | H46 | 1.011958 |
| N10 | C23 | 1.339714 |
| N10 | C22 | 1.314006 |
| N11 | C24 | 1.330214 |
| N11 | C22 | 1.327685 |
| N12 | C23 | 1.341715 |
| N12 | C24 | 1.311378 |
| N13 | C28 | 1.440869 |
| N13 | C23 | 1.328129 |
| N13 | H36 | 1.007884 |
| C14 | C15 | 1.395728 |
| C14 | C16 | 1.385624 |
| C15 | C20 | 1.494317 |
| C15 | C17 | 1.387646 |
| C16 | C18 | 1.386860 |
| C16 | H29 | 1.080230 |
| C17 | C19 | 1.387920 |
| C17 | H31 | 1.081908 |
| C18 | C19 | 1.384423 |
| C18 | H32 | 1.081202 |
| C19 | H33 | 1.081569 |
| C25 | C27 | 1.510778 |
| C25 | H34 | 1.090683 |
| C25 | H35 | 1.089012 |
| C26 | H39 | 1.089855 |
| C26 | H38 | 1.089565 |
| C26 | H37 | 1.085942 |
| C27 | H41 | 1.090456 |
| C27 | H42 | 1.090247 |
| C27 | H40 | 1.089306 |
| C28 | H44 | 1.090817 |
| C28 | H45 | 1.089683 |
| C28 | H43 | 1.084993 |
Solvation input
| CPCM Dielectric | -0.04418732Eh |
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 | -1760.73430538 | Eh |
| Nuclear Repulsion | 3043.98907272 | Eh |
| Electronic Energy | -4804.72337810 | Eh |
| One Electron Energy | -8466.50310386 | Eh |
| Two Electron Energy | 3661.77972576 | Eh |
| Potential Energy | -3515.11691620 | Eh |
| Kinetic Energy | 1754.38261082 | Eh |
| Virial Ratio | 2.00362047 | |
| Dispersion correction | -0.026360242 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.77632 | 8.00207 | -0.77425 |
| y | 6.01455 | -6.54384 | -0.52929 |
| z | -8.68851 | 5.78971 | -2.89880 |
| μ [Debye] | 7.74420 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73430538 | Eh |
| Final Single Point Energy | -1760.76066562 | |
| CPCM Dielectric | -0.04418732 | Eh |
| Nuclear Repulsion | 3043.98907272 | Eh |
| Dispersion correction | -0.026360242 | Eh |
Report data
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