GENERAL INFO
| Title: | cyclosulfamuron_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428148 |
| 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 | 1.671892 |
| S1 | N8 | 1.638416 |
| S1 | O4 | 1.444691 |
| S1 | O3 | 1.442210 |
| O2 | C16 | 1.221030 |
| O5 | C23 | 1.211860 |
| O6 | C28 | 1.425392 |
| O6 | C25 | 1.319421 |
| O7 | C29 | 1.424767 |
| O7 | C26 | 1.320088 |
| N8 | C18 | 1.413512 |
| N8 | H37 | 1.018010 |
| N9 | C23 | 1.367794 |
| N9 | H48 | 1.028835 |
| N10 | C24 | 1.378135 |
| N10 | C23 | 1.375827 |
| N10 | H40 | 1.011685 |
| N11 | C25 | 1.329566 |
| N11 | C24 | 1.322147 |
| N12 | C26 | 1.325221 |
| N12 | C24 | 1.319871 |
| C13 | C15 | 1.516639 |
| C13 | C14 | 1.507334 |
| C13 | C16 | 1.477122 |
| C13 | H30 | 1.080713 |
| C14 | C15 | 1.477741 |
| C14 | H31 | 1.082338 |
| C14 | H32 | 1.081809 |
| C15 | H34 | 1.082646 |
| C15 | H33 | 1.081901 |
| C16 | C17 | 1.486402 |
| C17 | C18 | 1.403746 |
| C17 | C19 | 1.393401 |
| C18 | C20 | 1.387846 |
| C19 | C21 | 1.384571 |
| C19 | H35 | 1.081887 |
| C20 | C22 | 1.385938 |
| C20 | H36 | 1.080848 |
| C21 | C22 | 1.386081 |
| C21 | H38 | 1.081552 |
| C22 | H39 | 1.081923 |
| C25 | C27 | 1.384796 |
| C26 | C27 | 1.390229 |
| C27 | H41 | 1.080223 |
| C28 | H42 | 1.090767 |
| C28 | H43 | 1.090592 |
| C28 | H44 | 1.086863 |
| C29 | H46 | 1.090200 |
| C29 | H45 | 1.090114 |
| C29 | H47 | 1.086941 |
Solvation input
| CPCM Dielectric | -0.03943941Eh |
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 | -1782.73434708 | Eh |
| Nuclear Repulsion | 3111.04963392 | Eh |
| Electronic Energy | -4893.78398100 | Eh |
| One Electron Energy | -8628.08862530 | Eh |
| Two Electron Energy | 3734.30464430 | Eh |
| Potential Energy | -3558.88826855 | Eh |
| Kinetic Energy | 1776.15392147 | Eh |
| Virial Ratio | 2.00370487 | |
| Dispersion correction | -0.026378495 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.07052 | -0.18051 | 0.89001 |
| y | -16.03190 | 13.31665 | -2.71526 |
| z | -1.29860 | 1.75966 | 0.46106 |
| μ [Debye] | 7.35688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73434708 | Eh |
| Final Single Point Energy | -1782.76072558 | |
| CPCM Dielectric | -0.03943941 | Eh |
| Nuclear Repulsion | 3111.04963392 | Eh |
| Dispersion correction | -0.026378495 | Eh |
Report data
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