GENERAL INFO
| Title: | cyclosulfamuron_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428149 |
| 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 | 1.667415 |
| S1 | N8 | 1.639508 |
| S1 | O3 | 1.445120 |
| S1 | O4 | 1.441943 |
| O2 | C16 | 1.221166 |
| O5 | C23 | 1.211667 |
| O6 | C28 | 1.425510 |
| O6 | C25 | 1.319462 |
| O7 | C29 | 1.424837 |
| O7 | C26 | 1.319952 |
| N8 | C18 | 1.413428 |
| N8 | H37 | 1.018430 |
| N9 | C23 | 1.367392 |
| N9 | H48 | 1.029836 |
| N10 | C24 | 1.378172 |
| N10 | C23 | 1.376627 |
| N10 | H40 | 1.011568 |
| N11 | C25 | 1.329276 |
| N11 | C24 | 1.322132 |
| N12 | C26 | 1.325465 |
| N12 | C24 | 1.319821 |
| C13 | C14 | 1.516370 |
| C13 | C15 | 1.507103 |
| C13 | C16 | 1.477126 |
| C13 | H30 | 1.080908 |
| C14 | C15 | 1.478191 |
| C14 | H31 | 1.082742 |
| C14 | H32 | 1.081905 |
| C15 | H34 | 1.082360 |
| C15 | H33 | 1.082049 |
| C16 | C17 | 1.486578 |
| C17 | C18 | 1.403640 |
| C17 | C19 | 1.393492 |
| C18 | C20 | 1.387837 |
| C19 | C21 | 1.384624 |
| C19 | H35 | 1.081815 |
| C20 | C22 | 1.385862 |
| C20 | H36 | 1.081024 |
| C21 | C22 | 1.386162 |
| C21 | H38 | 1.081560 |
| C22 | H39 | 1.081939 |
| C25 | C27 | 1.384407 |
| C26 | C27 | 1.390552 |
| C27 | H41 | 1.080256 |
| C28 | H44 | 1.090756 |
| C28 | H43 | 1.090548 |
| C28 | H42 | 1.086844 |
| C29 | H46 | 1.090212 |
| C29 | H47 | 1.090132 |
| C29 | H45 | 1.086962 |
Solvation input
| CPCM Dielectric | -0.03959930Eh |
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 | -1782.73456710 | Eh |
| Nuclear Repulsion | 3121.50097836 | Eh |
| Electronic Energy | -4904.23554545 | Eh |
| One Electron Energy | -8648.93483475 | Eh |
| Two Electron Energy | 3744.69928930 | Eh |
| Potential Energy | -3558.89133441 | Eh |
| Kinetic Energy | 1776.15676732 | Eh |
| Virial Ratio | 2.00370339 | |
| Dispersion correction | -0.026805089 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.86753 | 1.60907 | 0.74154 |
| y | -15.80963 | 13.10724 | -2.70239 |
| z | 3.85868 | -3.11191 | 0.74678 |
| μ [Debye] | 7.37142 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.7345671 | Eh |
| Final Single Point Energy | -1782.76137219 | |
| CPCM Dielectric | -0.0395993 | Eh |
| Nuclear Repulsion | 3121.50097836 | Eh |
| Dispersion correction | -0.026805089 | Eh |
Report data
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