GENERAL INFO
| Title: | orthosulfamuron_CONF423_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425872 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H20N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N10 | 1.671189 |
| S1 | N8 | 1.632905 |
| S1 | O2 | 1.444975 |
| S1 | O3 | 1.441439 |
| O4 | C16 | 1.232566 |
| O5 | C23 | 1.211335 |
| O6 | C28 | 1.424872 |
| O6 | C25 | 1.320083 |
| O7 | C29 | 1.425449 |
| O7 | C26 | 1.319354 |
| N8 | C14 | 1.414443 |
| N8 | H30 | 1.018649 |
| N9 | C21 | 1.449691 |
| N9 | C22 | 1.449512 |
| N9 | C16 | 1.340575 |
| N10 | C23 | 1.367366 |
| N10 | H35 | 1.028740 |
| N11 | C24 | 1.378205 |
| N11 | C23 | 1.376865 |
| N11 | H49 | 1.011668 |
| N12 | C25 | 1.325268 |
| N12 | C24 | 1.319798 |
| N13 | C26 | 1.329678 |
| N13 | C24 | 1.322166 |
| C14 | C15 | 1.399744 |
| C14 | C17 | 1.388379 |
| C15 | C16 | 1.494626 |
| C15 | C18 | 1.391281 |
| C17 | C19 | 1.385622 |
| C17 | H31 | 1.080447 |
| C18 | C20 | 1.385230 |
| C18 | H32 | 1.082609 |
| C19 | C20 | 1.386527 |
| C19 | H33 | 1.081965 |
| C20 | H34 | 1.081664 |
| C21 | H38 | 1.092792 |
| C21 | H36 | 1.089116 |
| C21 | H37 | 1.086523 |
| C22 | H39 | 1.091560 |
| C22 | H40 | 1.091280 |
| C22 | H41 | 1.083661 |
| C25 | C27 | 1.390267 |
| C26 | C27 | 1.384835 |
| C27 | H42 | 1.080245 |
| C28 | H45 | 1.090188 |
| C28 | H43 | 1.090120 |
| C28 | H44 | 1.086926 |
| C29 | H48 | 1.090608 |
| C29 | H47 | 1.090555 |
| C29 | H46 | 1.086831 |
Solvation input
| CPCM Dielectric | -0.04311014Eh |
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 | -1800.02351288 | Eh |
| Nuclear Repulsion | 3179.05492548 | Eh |
| Electronic Energy | -4979.07843837 | Eh |
| One Electron Energy | -8787.51469114 | Eh |
| Two Electron Energy | 3808.43625277 | Eh |
| Potential Energy | -3593.41418806 | Eh |
| Kinetic Energy | 1793.39067518 | Eh |
| Virial Ratio | 2.00369849 | |
| Dispersion correction | -0.027988182 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.36804 | 1.13332 | -2.23472 |
| y | -2.20053 | 1.45071 | -0.74982 |
| z | -18.44018 | 15.35213 | -3.08805 |
| μ [Debye] | 9.87457 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02351288 | Eh |
| Final Single Point Energy | -1800.05150106 | |
| CPCM Dielectric | -0.04311014 | Eh |
| Nuclear Repulsion | 3179.05492548 | Eh |
| Dispersion correction | -0.027988182 | Eh |
Report data
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