GENERAL INFO
| Title: | orthosulfamuron_CONF428_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425870 |
| 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 | 1.671309 |
| S1 | N8 | 1.633151 |
| S1 | O3 | 1.445260 |
| S1 | O2 | 1.442253 |
| O4 | C16 | 1.233038 |
| O5 | C23 | 1.211462 |
| O6 | C28 | 1.424780 |
| O6 | C25 | 1.320095 |
| O7 | C29 | 1.425488 |
| O7 | C26 | 1.319522 |
| N8 | C14 | 1.413266 |
| N8 | H30 | 1.018874 |
| N9 | C21 | 1.449893 |
| N9 | C22 | 1.449611 |
| N9 | C16 | 1.340268 |
| N10 | C23 | 1.367207 |
| N10 | H35 | 1.028912 |
| N11 | C24 | 1.377904 |
| N11 | C23 | 1.376740 |
| N11 | H49 | 1.011642 |
| N12 | C25 | 1.325167 |
| N12 | C24 | 1.319978 |
| N13 | C26 | 1.329484 |
| N13 | C24 | 1.322231 |
| C14 | C15 | 1.400105 |
| C14 | C17 | 1.388836 |
| C15 | C16 | 1.494323 |
| C15 | C18 | 1.391495 |
| C17 | C19 | 1.385542 |
| C17 | H31 | 1.080365 |
| C18 | C20 | 1.385060 |
| C18 | H32 | 1.082498 |
| C19 | C20 | 1.386544 |
| C19 | H33 | 1.081921 |
| C20 | H34 | 1.081610 |
| C21 | H36 | 1.092885 |
| C21 | H38 | 1.089148 |
| C21 | H37 | 1.086778 |
| C22 | H41 | 1.091402 |
| C22 | H40 | 1.091168 |
| C22 | H39 | 1.083537 |
| C25 | C27 | 1.390338 |
| C26 | C27 | 1.384752 |
| C27 | H42 | 1.080208 |
| C28 | H45 | 1.090165 |
| C28 | H44 | 1.090133 |
| C28 | H43 | 1.086949 |
| C29 | H48 | 1.090680 |
| C29 | H46 | 1.090545 |
| C29 | H47 | 1.086804 |
Solvation input
| CPCM Dielectric | -0.04264590Eh |
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 | -1800.02335047 | Eh |
| Nuclear Repulsion | 3169.59499947 | Eh |
| Electronic Energy | -4969.61834994 | Eh |
| One Electron Energy | -8768.72301836 | Eh |
| Two Electron Energy | 3799.10466842 | Eh |
| Potential Energy | -3593.41058159 | Eh |
| Kinetic Energy | 1793.38723113 | Eh |
| Virial Ratio | 2.00370033 | |
| Dispersion correction | -0.027737625 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.01682 | -1.71142 | -1.69460 |
| y | -11.43582 | 9.16765 | -2.26817 |
| z | 14.74604 | -12.24329 | 2.50275 |
| μ [Debye] | 9.60519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02335047 | Eh |
| Final Single Point Energy | -1800.05108809 | |
| CPCM Dielectric | -0.0426459 | Eh |
| Nuclear Repulsion | 3169.59499947 | Eh |
| Dispersion correction | -0.027737625 | Eh |
Report data
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