GENERAL INFO
| Title: | cyclosulfamuron_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428157 |
| 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 | 1.660183 |
| S1 | N8 | 1.644028 |
| S1 | O4 | 1.446355 |
| S1 | O3 | 1.442664 |
| O2 | C16 | 1.223232 |
| O5 | C23 | 1.211061 |
| O6 | C28 | 1.425157 |
| O6 | C25 | 1.319583 |
| O7 | C29 | 1.425076 |
| O7 | C26 | 1.319697 |
| N8 | C18 | 1.404068 |
| N8 | H37 | 1.021787 |
| N9 | C23 | 1.370026 |
| N9 | H48 | 1.030387 |
| N10 | C24 | 1.378403 |
| N10 | C23 | 1.376202 |
| N10 | H40 | 1.011642 |
| N11 | C25 | 1.329433 |
| N11 | C24 | 1.322455 |
| N12 | C26 | 1.325514 |
| N12 | C24 | 1.319495 |
| C13 | C15 | 1.514339 |
| C13 | C14 | 1.512340 |
| C13 | C16 | 1.475032 |
| C13 | H30 | 1.080180 |
| C14 | C15 | 1.476040 |
| C14 | H31 | 1.082415 |
| C14 | H32 | 1.081941 |
| C15 | H34 | 1.081953 |
| C15 | H33 | 1.081813 |
| C16 | C17 | 1.486393 |
| C17 | C18 | 1.409595 |
| C17 | C19 | 1.395045 |
| C18 | C20 | 1.390525 |
| C19 | C21 | 1.383084 |
| C19 | H35 | 1.081337 |
| C20 | C22 | 1.384750 |
| C20 | H36 | 1.080901 |
| C21 | C22 | 1.386228 |
| C21 | H38 | 1.081288 |
| C22 | H39 | 1.081876 |
| C25 | C27 | 1.384153 |
| C26 | C27 | 1.390602 |
| C27 | H41 | 1.080221 |
| C28 | H42 | 1.090687 |
| C28 | H44 | 1.090527 |
| C28 | H43 | 1.086743 |
| C29 | H46 | 1.090151 |
| C29 | H47 | 1.090012 |
| C29 | H45 | 1.086881 |
Solvation input
| CPCM Dielectric | -0.04091795Eh |
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 | -1782.73688037 | Eh |
| Nuclear Repulsion | 3158.24500586 | Eh |
| Electronic Energy | -4940.98188623 | Eh |
| One Electron Energy | -8721.51352935 | Eh |
| Two Electron Energy | 3780.53164312 | Eh |
| Potential Energy | -3558.89633589 | Eh |
| Kinetic Energy | 1776.15945552 | Eh |
| Virial Ratio | 2.00370317 | |
| Dispersion correction | -0.027414797 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.45694 | -1.74601 | 3.71094 |
| y | -15.82586 | 13.11963 | -2.70623 |
| z | -5.57828 | 3.99323 | -1.58505 |
| μ [Debye] | 12.34988 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73688037 | Eh |
| Final Single Point Energy | -1782.76429516 | |
| CPCM Dielectric | -0.04091795 | Eh |
| Nuclear Repulsion | 3158.24500586 | Eh |
| Dispersion correction | -0.027414797 | Eh |
Report data
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