GENERAL INFO
| Title: | propyrisulfuron_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427880 |
| 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 | 1.695732 |
| S2 | C15 | 1.733445 |
| S2 | N11 | 1.657141 |
| S2 | O3 | 1.447904 |
| S2 | O4 | 1.441370 |
| O5 | C24 | 1.209824 |
| O6 | C29 | 1.426688 |
| O6 | C26 | 1.320145 |
| O7 | C30 | 1.425036 |
| O7 | C27 | 1.319235 |
| N8 | C15 | 1.370462 |
| N8 | C18 | 1.366917 |
| N8 | N9 | 1.326855 |
| N9 | C16 | 1.303698 |
| N10 | C22 | 1.329730 |
| N10 | C18 | 1.325892 |
| N11 | C24 | 1.372628 |
| N11 | H48 | 1.032269 |
| N12 | C25 | 1.378876 |
| N12 | C24 | 1.377809 |
| N12 | H40 | 1.011782 |
| N13 | C26 | 1.328870 |
| N13 | C25 | 1.321777 |
| N14 | C27 | 1.325778 |
| N14 | C25 | 1.319503 |
| C15 | C22 | 1.382091 |
| C16 | C17 | 1.495535 |
| C16 | C20 | 1.424497 |
| C17 | C19 | 1.530340 |
| C17 | H31 | 1.092759 |
| C17 | H32 | 1.090615 |
| C18 | C21 | 1.404533 |
| C19 | C23 | 1.519382 |
| C19 | H34 | 1.093607 |
| C19 | H33 | 1.091960 |
| C20 | C21 | 1.358237 |
| C20 | H35 | 1.081208 |
| C21 | H36 | 1.080588 |
| C23 | H38 | 1.091899 |
| C23 | H39 | 1.091515 |
| C23 | H37 | 1.090793 |
| C26 | C28 | 1.383838 |
| C27 | C28 | 1.391539 |
| C28 | H41 | 1.080163 |
| C29 | H42 | 1.091019 |
| C29 | H43 | 1.090665 |
| C29 | H44 | 1.086683 |
| C30 | H47 | 1.090029 |
| C30 | H46 | 1.090007 |
| C30 | H45 | 1.086792 |
Solvation input
| CPCM Dielectric | -0.04408473Eh |
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 | -2238.50136790 | Eh |
| Nuclear Repulsion | 3595.46013210 | Eh |
| Electronic Energy | -5833.96150000 | Eh |
| One Electron Energy | -10222.22866332 | Eh |
| Two Electron Energy | 4388.26716332 | Eh |
| Potential Energy | -4469.94562474 | Eh |
| Kinetic Energy | 2231.44425685 | Eh |
| Virial Ratio | 2.00316258 | |
| Dispersion correction | -0.030445322 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.86611 | -35.12241 | 4.74369 |
| y | 14.93316 | -11.59054 | 3.34262 |
| z | -18.81932 | 17.90010 | -0.91923 |
| μ [Debye] | 14.93416 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.5013679 | Eh |
| Final Single Point Energy | -2238.53181322 | |
| CPCM Dielectric | -0.04408473 | Eh |
| Nuclear Repulsion | 3595.4601321 | Eh |
| Dispersion correction | -0.030445322 | Eh |
Report data
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