GENERAL INFO
| Title: | cyclosulfamuron_CONF124_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428179 |
| 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 | 1.663413 |
| S1 | N8 | 1.630512 |
| S1 | O3 | 1.445958 |
| S1 | O4 | 1.442105 |
| O2 | C16 | 1.226937 |
| O5 | C23 | 1.210620 |
| O6 | C28 | 1.425480 |
| O6 | C25 | 1.319561 |
| O7 | C29 | 1.425031 |
| O7 | C26 | 1.319783 |
| N8 | C18 | 1.392028 |
| N8 | H37 | 1.029329 |
| N9 | C23 | 1.372006 |
| N9 | H48 | 1.031683 |
| N10 | C24 | 1.378076 |
| N10 | C23 | 1.376285 |
| N10 | H40 | 1.011739 |
| N11 | C25 | 1.329642 |
| N11 | C24 | 1.322578 |
| N12 | C26 | 1.325377 |
| N12 | C24 | 1.319246 |
| C13 | C14 | 1.517550 |
| C13 | C15 | 1.507207 |
| C13 | C16 | 1.478211 |
| C13 | H30 | 1.079285 |
| C14 | C15 | 1.477972 |
| C14 | H31 | 1.082494 |
| C14 | H32 | 1.081777 |
| C15 | H33 | 1.081953 |
| C15 | H34 | 1.081931 |
| C16 | C17 | 1.483645 |
| C17 | C18 | 1.416354 |
| C17 | C19 | 1.397942 |
| C18 | C20 | 1.394016 |
| C19 | C21 | 1.380290 |
| C19 | H35 | 1.080059 |
| C20 | C22 | 1.383060 |
| C20 | H36 | 1.079356 |
| C21 | C22 | 1.386587 |
| C21 | H38 | 1.081004 |
| C22 | H39 | 1.082021 |
| C25 | C27 | 1.384425 |
| C26 | C27 | 1.390696 |
| C27 | H41 | 1.080225 |
| C28 | H43 | 1.090760 |
| C28 | H44 | 1.090665 |
| C28 | H42 | 1.086762 |
| C29 | H45 | 1.090135 |
| C29 | H47 | 1.090093 |
| C29 | H46 | 1.086897 |
Solvation input
| CPCM Dielectric | -0.04146304Eh |
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 | -1782.73765184 | Eh |
| Nuclear Repulsion | 3049.11421637 | Eh |
| Electronic Energy | -4831.85186821 | Eh |
| One Electron Energy | -8503.69648765 | Eh |
| Two Electron Energy | 3671.84461944 | Eh |
| Potential Energy | -3558.89350336 | Eh |
| Kinetic Energy | 1776.15585152 | Eh |
| Virial Ratio | 2.00370564 | |
| Dispersion correction | -0.024545658 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.40276 | 7.92357 | 0.52081 |
| y | -9.78671 | 8.82906 | -0.95765 |
| z | 9.66938 | -6.00394 | 3.66544 |
| μ [Debye] | 9.72010 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73765184 | Eh |
| Final Single Point Energy | -1782.7621975 | |
| CPCM Dielectric | -0.04146304 | Eh |
| Nuclear Repulsion | 3049.11421637 | Eh |
| Dispersion correction | -0.024545658 | Eh |
Report data
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