GENERAL INFO
| Title: | cyclosulfamuron_CONF117_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428181 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.663184 |
| S1 | N8 | 1.632627 |
| S1 | O3 | 1.446005 |
| S1 | O4 | 1.442467 |
| O2 | C16 | 1.226905 |
| O5 | C23 | 1.210657 |
| O6 | C28 | 1.425169 |
| O6 | C25 | 1.319471 |
| O7 | C29 | 1.424869 |
| O7 | C26 | 1.319836 |
| N8 | C18 | 1.392711 |
| N8 | H37 | 1.029898 |
| N9 | C23 | 1.371305 |
| N9 | H48 | 1.030835 |
| N10 | C24 | 1.378004 |
| N10 | C23 | 1.376335 |
| N10 | H40 | 1.011671 |
| N11 | C25 | 1.329364 |
| N11 | C24 | 1.322563 |
| N12 | C26 | 1.325371 |
| N12 | C24 | 1.319485 |
| C13 | C14 | 1.517641 |
| C13 | C15 | 1.506480 |
| C13 | C16 | 1.478556 |
| C13 | H30 | 1.079223 |
| C14 | C15 | 1.478120 |
| C14 | H31 | 1.082495 |
| C14 | H32 | 1.081778 |
| C15 | H34 | 1.081944 |
| C15 | H33 | 1.081906 |
| C16 | C17 | 1.483919 |
| C17 | C18 | 1.416326 |
| C17 | C19 | 1.398255 |
| C18 | C20 | 1.393943 |
| C19 | C21 | 1.380159 |
| C19 | H35 | 1.079825 |
| C20 | C22 | 1.382889 |
| C20 | H36 | 1.079592 |
| C21 | C22 | 1.386782 |
| C21 | H38 | 1.081020 |
| C22 | H39 | 1.082010 |
| C25 | C27 | 1.384398 |
| C26 | C27 | 1.390528 |
| C27 | H41 | 1.080175 |
| C28 | H43 | 1.090768 |
| C28 | H44 | 1.090721 |
| C28 | H42 | 1.086798 |
| C29 | H47 | 1.090127 |
| C29 | H46 | 1.090110 |
| C29 | H45 | 1.086896 |
Solvation input
| CPCM Dielectric | -0.04143285Eh |
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 | -1782.73749822 | Eh |
| Nuclear Repulsion | 3056.28142595 | Eh |
| Electronic Energy | -4839.01892417 | Eh |
| One Electron Energy | -8518.03000711 | Eh |
| Two Electron Energy | 3679.01108294 | Eh |
| Potential Energy | -3558.89267003 | Eh |
| Kinetic Energy | 1776.15517181 | Eh |
| Virial Ratio | 2.00370594 | |
| Dispersion correction | -0.024675353 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.38195 | 7.07214 | 0.69019 |
| y | -10.89525 | 9.65972 | -1.23553 |
| z | 9.67869 | -5.99334 | 3.68535 |
| μ [Debye] | 10.03437 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73749822 | Eh |
| Final Single Point Energy | -1782.76217357 | |
| CPCM Dielectric | -0.04143285 | Eh |
| Nuclear Repulsion | 3056.28142595 | Eh |
| Dispersion correction | -0.024675353 | Eh |
Report data
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