GENERAL INFO
| Title: | orthosulfamuron_CONF440_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425864 |
| 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 | 1.662981 |
| S1 | N8 | 1.638027 |
| S1 | O3 | 1.445792 |
| S1 | O2 | 1.443268 |
| O4 | C16 | 1.231343 |
| O5 | C23 | 1.212245 |
| O6 | C28 | 1.424930 |
| O6 | C25 | 1.319565 |
| O7 | C29 | 1.425165 |
| O7 | C26 | 1.319480 |
| N8 | C14 | 1.410613 |
| N8 | H30 | 1.018089 |
| N9 | C21 | 1.449385 |
| N9 | C22 | 1.448597 |
| N9 | C16 | 1.340199 |
| N10 | C23 | 1.367844 |
| N10 | H35 | 1.030523 |
| N11 | C24 | 1.378402 |
| N11 | C23 | 1.376394 |
| N11 | H49 | 1.011394 |
| N12 | C25 | 1.325548 |
| N12 | C24 | 1.319449 |
| N13 | C26 | 1.329273 |
| N13 | C24 | 1.322271 |
| C14 | C15 | 1.401752 |
| C14 | C17 | 1.390728 |
| C15 | C16 | 1.495969 |
| C15 | C18 | 1.392010 |
| C17 | C19 | 1.385254 |
| C17 | H31 | 1.080368 |
| C18 | C20 | 1.384533 |
| C18 | H32 | 1.082596 |
| C19 | C20 | 1.386478 |
| C19 | H33 | 1.081857 |
| C20 | H34 | 1.081507 |
| C21 | H38 | 1.092742 |
| C21 | H36 | 1.088691 |
| C21 | H37 | 1.086964 |
| C22 | H40 | 1.091471 |
| C22 | H41 | 1.091064 |
| C22 | H39 | 1.084928 |
| C25 | C27 | 1.390685 |
| C26 | C27 | 1.384307 |
| C27 | H42 | 1.080217 |
| C28 | H43 | 1.090066 |
| C28 | H45 | 1.090064 |
| C28 | H44 | 1.086864 |
| C29 | H47 | 1.090714 |
| C29 | H48 | 1.090685 |
| C29 | H46 | 1.086729 |
Solvation input
| CPCM Dielectric | -0.04486299Eh |
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 | -1800.02610142 | Eh |
| Nuclear Repulsion | 3210.38015103 | Eh |
| Electronic Energy | -5010.40625245 | Eh |
| One Electron Energy | -8849.51054953 | Eh |
| Two Electron Energy | 3839.10429708 | Eh |
| Potential Energy | -3593.41619920 | Eh |
| Kinetic Energy | 1793.39009778 | Eh |
| Virial Ratio | 2.00370026 | |
| Dispersion correction | -0.028970394 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.31878 | 0.96495 | -3.35383 |
| y | -6.12108 | 3.66793 | -2.45315 |
| z | -18.13309 | 15.10410 | -3.02899 |
| μ [Debye] | 13.07010 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02610142 | Eh |
| Final Single Point Energy | -1800.05507181 | |
| CPCM Dielectric | -0.04486299 | Eh |
| Nuclear Repulsion | 3210.38015103 | Eh |
| Dispersion correction | -0.028970394 | Eh |
Report data
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