GENERAL INFO
| Title: | orthosulfamuron_CONF376_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425886 |
| 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 | 1.663738 |
| S1 | N8 | 1.640390 |
| S1 | O2 | 1.443859 |
| S1 | O3 | 1.440624 |
| O4 | C16 | 1.224370 |
| O5 | C23 | 1.213503 |
| O6 | C28 | 1.424448 |
| O6 | C25 | 1.320792 |
| O7 | C29 | 1.424902 |
| O7 | C26 | 1.320458 |
| N8 | C14 | 1.420002 |
| N8 | H30 | 1.014575 |
| N9 | C21 | 1.447264 |
| N9 | C22 | 1.445732 |
| N9 | C16 | 1.342078 |
| N10 | C23 | 1.367283 |
| N10 | H35 | 1.028999 |
| N11 | C24 | 1.376081 |
| N11 | C23 | 1.373992 |
| N11 | H49 | 1.011060 |
| N12 | C25 | 1.324839 |
| N12 | C24 | 1.320207 |
| N13 | C26 | 1.328194 |
| N13 | C24 | 1.322451 |
| C14 | C15 | 1.393962 |
| C14 | C17 | 1.390129 |
| C15 | C16 | 1.500682 |
| C15 | C18 | 1.390918 |
| C17 | C19 | 1.384530 |
| C17 | H31 | 1.081482 |
| C18 | C20 | 1.385204 |
| C18 | H32 | 1.082763 |
| C19 | C20 | 1.387829 |
| C19 | H33 | 1.081735 |
| C20 | H34 | 1.081873 |
| C21 | H37 | 1.091707 |
| C21 | H36 | 1.090608 |
| C21 | H38 | 1.085002 |
| C22 | H40 | 1.092596 |
| C22 | H41 | 1.091315 |
| C22 | H39 | 1.086213 |
| C25 | C27 | 1.390437 |
| C26 | C27 | 1.384807 |
| C27 | H42 | 1.080176 |
| C28 | H44 | 1.090207 |
| C28 | H43 | 1.090125 |
| C28 | H45 | 1.086976 |
| C29 | H48 | 1.091021 |
| C29 | H46 | 1.090596 |
| C29 | H47 | 1.086802 |
Solvation input
| CPCM Dielectric | -0.04294863Eh |
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 | -1800.01996681 | Eh |
| Nuclear Repulsion | 3278.00097908 | Eh |
| Electronic Energy | -5078.02094589 | Eh |
| One Electron Energy | -8986.09955651 | Eh |
| Two Electron Energy | 3908.07861063 | Eh |
| Potential Energy | -3593.42301948 | Eh |
| Kinetic Energy | 1793.40305267 | Eh |
| Virial Ratio | 2.00368959 | |
| Dispersion correction | -0.031275265 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.81552 | -0.90234 | -0.08682 |
| y | -11.38144 | 9.76170 | -1.61974 |
| z | -12.17823 | 9.69057 | -2.48766 |
| μ [Debye] | 7.54855 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.01996681 | Eh |
| Final Single Point Energy | -1800.05124208 | |
| CPCM Dielectric | -0.04294863 | Eh |
| Nuclear Repulsion | 3278.00097908 | Eh |
| Dispersion correction | -0.031275265 | Eh |
Report data
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