GENERAL INFO
| Title: | propyrisulfuron_CONF187_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427919 |
| 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 | 1.694801 |
| S2 | C15 | 1.729435 |
| S2 | N11 | 1.655841 |
| S2 | O4 | 1.447080 |
| S2 | O3 | 1.442045 |
| O5 | C24 | 1.210357 |
| O6 | C29 | 1.424984 |
| O6 | C26 | 1.320207 |
| O7 | C30 | 1.425227 |
| O7 | C27 | 1.319844 |
| N8 | C15 | 1.370232 |
| N8 | C18 | 1.366570 |
| N8 | N9 | 1.325679 |
| N9 | C16 | 1.303534 |
| N10 | C22 | 1.329297 |
| N10 | C18 | 1.326576 |
| N11 | C24 | 1.370578 |
| N11 | H48 | 1.030120 |
| N12 | C25 | 1.377778 |
| N12 | C24 | 1.376562 |
| N12 | H40 | 1.011792 |
| N13 | C26 | 1.329141 |
| N13 | C25 | 1.322509 |
| N14 | C27 | 1.325514 |
| N14 | C25 | 1.319491 |
| C15 | C22 | 1.382633 |
| C16 | C17 | 1.494582 |
| C16 | C20 | 1.424033 |
| C17 | C19 | 1.530410 |
| C17 | H32 | 1.093361 |
| C17 | H31 | 1.091407 |
| C18 | C21 | 1.404338 |
| C19 | C23 | 1.519686 |
| C19 | H34 | 1.093753 |
| C19 | H33 | 1.093132 |
| C20 | C21 | 1.358541 |
| C20 | H35 | 1.081242 |
| C21 | H36 | 1.080608 |
| C23 | H38 | 1.091751 |
| C23 | H37 | 1.091695 |
| C23 | H39 | 1.090637 |
| C26 | C28 | 1.384325 |
| C27 | C28 | 1.391133 |
| C28 | H41 | 1.080514 |
| C29 | H43 | 1.091391 |
| C29 | H42 | 1.090978 |
| C29 | H44 | 1.086798 |
| C30 | H45 | 1.090488 |
| C30 | H47 | 1.090474 |
| C30 | H46 | 1.087025 |
Solvation input
| CPCM Dielectric | -0.04428835Eh |
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 | -2238.50304184 | Eh |
| Nuclear Repulsion | 3479.41082428 | Eh |
| Electronic Energy | -5717.91386612 | Eh |
| One Electron Energy | -9990.74464284 | Eh |
| Two Electron Energy | 4272.83077672 | Eh |
| Potential Energy | -4469.93778876 | Eh |
| Kinetic Energy | 2231.43474692 | Eh |
| Virial Ratio | 2.00316760 | |
| Dispersion correction | -0.026023350 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.73701 | -32.73073 | 4.00628 |
| y | 29.01042 | -25.65339 | 3.35703 |
| z | 8.82718 | -9.72196 | -0.89478 |
| μ [Debye] | 13.47886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50304184 | Eh |
| Final Single Point Energy | -2238.52906519 | |
| CPCM Dielectric | -0.04428835 | Eh |
| Nuclear Repulsion | 3479.41082428 | Eh |
| Dispersion correction | -0.026023350 | Eh |
Report data
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