GENERAL INFO
| Title: | cyclosulfamuron_CONF129_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428176 |
| 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 | 1.668775 |
| S1 | N8 | 1.641023 |
| S1 | O3 | 1.443828 |
| S1 | O4 | 1.441529 |
| O2 | C16 | 1.214118 |
| O5 | C23 | 1.214289 |
| O6 | C28 | 1.425577 |
| O6 | C25 | 1.319308 |
| O7 | C29 | 1.424681 |
| O7 | C26 | 1.319749 |
| N8 | C18 | 1.416751 |
| N8 | H37 | 1.015755 |
| N9 | C23 | 1.367143 |
| N9 | H48 | 1.029449 |
| N10 | C24 | 1.379210 |
| N10 | C23 | 1.373855 |
| N10 | H40 | 1.011776 |
| N11 | C25 | 1.329410 |
| N11 | C24 | 1.321956 |
| N12 | C26 | 1.325444 |
| N12 | C24 | 1.319263 |
| C13 | C14 | 1.510915 |
| C13 | C15 | 1.508601 |
| C13 | C16 | 1.479000 |
| C13 | H30 | 1.080563 |
| C14 | C15 | 1.479280 |
| C14 | H31 | 1.081943 |
| C14 | H32 | 1.081819 |
| C15 | H34 | 1.082222 |
| C15 | H33 | 1.081899 |
| C16 | C17 | 1.497409 |
| C17 | C18 | 1.396684 |
| C17 | C19 | 1.393342 |
| C18 | C20 | 1.389144 |
| C19 | C21 | 1.384684 |
| C19 | H35 | 1.082056 |
| C20 | C22 | 1.384788 |
| C20 | H36 | 1.082909 |
| C21 | C22 | 1.387467 |
| C21 | H38 | 1.081427 |
| C22 | H39 | 1.081715 |
| C25 | C27 | 1.384506 |
| C26 | C27 | 1.390305 |
| C27 | H41 | 1.080077 |
| C28 | H44 | 1.090583 |
| C28 | H43 | 1.090363 |
| C28 | H42 | 1.086561 |
| C29 | H45 | 1.089854 |
| C29 | H47 | 1.089837 |
| C29 | H46 | 1.086839 |
Solvation input
| CPCM Dielectric | -0.04316297Eh |
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 | -1782.73433075 | Eh |
| Nuclear Repulsion | 3099.53961778 | Eh |
| Electronic Energy | -4882.27394853 | Eh |
| One Electron Energy | -8604.18675368 | Eh |
| Two Electron Energy | 3721.91280515 | Eh |
| Potential Energy | -3558.90114865 | Eh |
| Kinetic Energy | 1776.16681790 | Eh |
| Virial Ratio | 2.00369758 | |
| Dispersion correction | -0.026900727 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.70947 | 4.08878 | 2.37931 |
| y | -2.76240 | 4.55329 | 1.79088 |
| z | -4.35021 | 3.16158 | -1.18863 |
| μ [Debye] | 8.15012 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73433075 | Eh |
| Final Single Point Energy | -1782.76123148 | |
| CPCM Dielectric | -0.04316297 | Eh |
| Nuclear Repulsion | 3099.53961778 | Eh |
| Dispersion correction | -0.026900727 | Eh |
Report data
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