GENERAL INFO
| Title: | orthosulfamuron_CONF418_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425875 |
| 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 | 1.670848 |
| S1 | N8 | 1.634645 |
| S1 | O2 | 1.445166 |
| S1 | O3 | 1.441478 |
| O4 | C16 | 1.232625 |
| O5 | C23 | 1.211345 |
| O6 | C28 | 1.425617 |
| O6 | C25 | 1.319457 |
| O7 | C29 | 1.424957 |
| O7 | C26 | 1.320092 |
| N8 | C14 | 1.414301 |
| N8 | H30 | 1.018827 |
| N9 | C21 | 1.449608 |
| N9 | C22 | 1.449515 |
| N9 | C16 | 1.340587 |
| N10 | C23 | 1.366825 |
| N10 | H35 | 1.029215 |
| N11 | C24 | 1.377847 |
| N11 | C23 | 1.377488 |
| N11 | H49 | 1.011537 |
| N12 | C25 | 1.329447 |
| N12 | C24 | 1.322121 |
| N13 | C26 | 1.325226 |
| N13 | C24 | 1.319848 |
| C14 | C15 | 1.399668 |
| C14 | C17 | 1.388462 |
| C15 | C16 | 1.494705 |
| C15 | C18 | 1.391435 |
| C17 | C19 | 1.385398 |
| C17 | H31 | 1.080470 |
| C18 | C20 | 1.385085 |
| C18 | H32 | 1.082595 |
| C19 | C20 | 1.386612 |
| C19 | H33 | 1.081972 |
| C20 | H34 | 1.081673 |
| C21 | H37 | 1.092898 |
| C21 | H38 | 1.089424 |
| C21 | H36 | 1.086370 |
| C22 | H41 | 1.091449 |
| C22 | H39 | 1.091297 |
| C22 | H40 | 1.083651 |
| C25 | C27 | 1.384697 |
| C26 | C27 | 1.390472 |
| C27 | H42 | 1.080241 |
| C28 | H43 | 1.090697 |
| C28 | H44 | 1.090685 |
| C28 | H45 | 1.086777 |
| C29 | H48 | 1.090147 |
| C29 | H46 | 1.090113 |
| C29 | H47 | 1.086933 |
Solvation input
| CPCM Dielectric | -0.04320778Eh |
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 | -1800.02325247 | Eh |
| Nuclear Repulsion | 3184.34664363 | Eh |
| Electronic Energy | -4984.36989611 | Eh |
| One Electron Energy | -8798.05762897 | Eh |
| Two Electron Energy | 3813.68773286 | Eh |
| Potential Energy | -3593.41145555 | Eh |
| Kinetic Energy | 1793.38820307 | Eh |
| Virial Ratio | 2.00369973 | |
| Dispersion correction | -0.028146633 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.29323 | -3.46964 | -1.17642 |
| y | 11.43731 | -9.42405 | 2.01326 |
| z | -15.05962 | 11.92081 | -3.13881 |
| μ [Debye] | 9.93881 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02325247 | Eh |
| Final Single Point Energy | -1800.05139911 | |
| CPCM Dielectric | -0.04320778 | Eh |
| Nuclear Repulsion | 3184.34664363 | Eh |
| Dispersion correction | -0.028146633 | Eh |
Report data
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