GENERAL INFO
| Title: | propyrisulfuron_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427901 |
| 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 | 1.695190 |
| S2 | C15 | 1.729926 |
| S2 | N11 | 1.656408 |
| S2 | O4 | 1.447598 |
| S2 | O3 | 1.442175 |
| O5 | C24 | 1.210434 |
| O6 | C29 | 1.425136 |
| O6 | C26 | 1.319546 |
| O7 | C30 | 1.425275 |
| O7 | C27 | 1.319794 |
| N8 | C15 | 1.369982 |
| N8 | C18 | 1.366664 |
| N8 | N9 | 1.326025 |
| N9 | C16 | 1.304016 |
| N10 | C22 | 1.329280 |
| N10 | C18 | 1.326356 |
| N11 | C24 | 1.369612 |
| N11 | H48 | 1.029607 |
| N12 | C25 | 1.377844 |
| N12 | C24 | 1.376716 |
| N12 | H40 | 1.011512 |
| N13 | C26 | 1.325596 |
| N13 | C25 | 1.319776 |
| N14 | C27 | 1.329552 |
| N14 | C25 | 1.322807 |
| C15 | C22 | 1.382588 |
| C16 | C17 | 1.494838 |
| C16 | C20 | 1.424312 |
| C17 | C19 | 1.532162 |
| C17 | H31 | 1.092555 |
| C17 | H32 | 1.091438 |
| C18 | C21 | 1.404334 |
| C19 | C23 | 1.519503 |
| C19 | H34 | 1.093722 |
| C19 | H33 | 1.092071 |
| C20 | C21 | 1.358578 |
| C20 | H35 | 1.081219 |
| C21 | H36 | 1.080553 |
| C23 | H37 | 1.091437 |
| C23 | H38 | 1.091309 |
| C23 | H39 | 1.090660 |
| C26 | C28 | 1.390976 |
| C27 | C28 | 1.384491 |
| C28 | H41 | 1.080344 |
| C29 | H43 | 1.090309 |
| C29 | H44 | 1.090201 |
| C29 | H42 | 1.087010 |
| C30 | H47 | 1.091650 |
| C30 | H46 | 1.090615 |
| C30 | H45 | 1.086677 |
Solvation input
| CPCM Dielectric | -0.04410646Eh |
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 | -2238.50185053 | Eh |
| Nuclear Repulsion | 3565.16070785 | Eh |
| Electronic Energy | -5803.66255838 | Eh |
| One Electron Energy | -10162.14211184 | Eh |
| Two Electron Energy | 4358.47955346 | Eh |
| Potential Energy | -4469.93737609 | Eh |
| Kinetic Energy | 2231.43552556 | Eh |
| Virial Ratio | 2.00316672 | |
| Dispersion correction | -0.029554821 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.31782 | -37.18849 | 4.12934 |
| y | 15.24916 | -12.48605 | 2.76311 |
| z | -14.40631 | 12.02104 | -2.38526 |
| μ [Debye] | 14.00889 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50185053 | Eh |
| Final Single Point Energy | -2238.53140535 | |
| CPCM Dielectric | -0.04410646 | Eh |
| Nuclear Repulsion | 3565.16070785 | Eh |
| Dispersion correction | -0.029554821 | Eh |
Report data
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