GENERAL INFO
| Title: | propyrisulfuron_CONF156_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427932 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H18ClN7O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.700674 |
| S2 | C15 | 1.738204 |
| S2 | N11 | 1.661715 |
| S2 | O4 | 1.447115 |
| S2 | O3 | 1.439663 |
| O5 | C24 | 1.211394 |
| O6 | C29 | 1.425201 |
| O6 | C26 | 1.319677 |
| O7 | C30 | 1.424849 |
| O7 | C27 | 1.319810 |
| N8 | C15 | 1.372041 |
| N8 | C18 | 1.368469 |
| N8 | N9 | 1.324555 |
| N9 | C16 | 1.300670 |
| N10 | C18 | 1.328136 |
| N10 | C22 | 1.325948 |
| N11 | C24 | 1.369922 |
| N11 | H48 | 1.029843 |
| N12 | C25 | 1.378821 |
| N12 | C24 | 1.374929 |
| N12 | H40 | 1.011929 |
| N13 | C26 | 1.329603 |
| N13 | C25 | 1.322403 |
| N14 | C27 | 1.325985 |
| N14 | C25 | 1.319569 |
| C15 | C22 | 1.381739 |
| C16 | C17 | 1.497805 |
| C16 | C20 | 1.425131 |
| C17 | C19 | 1.521359 |
| C17 | H32 | 1.095750 |
| C17 | H31 | 1.094340 |
| C18 | C21 | 1.405076 |
| C19 | C23 | 1.521160 |
| C19 | H33 | 1.092573 |
| C19 | H34 | 1.091380 |
| C20 | C21 | 1.356935 |
| C20 | H35 | 1.081120 |
| C21 | H36 | 1.080515 |
| C23 | H37 | 1.091910 |
| C23 | H38 | 1.091622 |
| C23 | H39 | 1.090565 |
| C26 | C28 | 1.384455 |
| C27 | C28 | 1.390574 |
| C28 | H41 | 1.080036 |
| C29 | H42 | 1.091028 |
| C29 | H44 | 1.090708 |
| C29 | H43 | 1.086719 |
| C30 | H46 | 1.090064 |
| C30 | H47 | 1.090023 |
| C30 | H45 | 1.086705 |
Solvation input
| CPCM Dielectric | -0.04070392Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2238.49942759 | Eh |
| Nuclear Repulsion | 3465.68679719 | Eh |
| Electronic Energy | -5704.18622477 | Eh |
| One Electron Energy | -9964.38250441 | Eh |
| Two Electron Energy | 4260.19627964 | Eh |
| Potential Energy | -4469.92896481 | Eh |
| Kinetic Energy | 2231.42953722 | Eh |
| Virial Ratio | 2.00316832 | |
| Dispersion correction | -0.026145492 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.06133 | -4.60542 | 0.45591 |
| y | 21.64641 | -20.28996 | 1.35645 |
| z | -13.70679 | 15.41146 | 1.70467 |
| μ [Debye] | 5.65727 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49942759 | Eh |
| Final Single Point Energy | -2238.52557308 | |
| CPCM Dielectric | -0.04070392 | Eh |
| Nuclear Repulsion | 3465.68679719 | Eh |
| Dispersion correction | -0.026145492 | Eh |
Report data
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