GENERAL INFO
| Title: | propyrisulfuron_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427936 |
| 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 | 1.695582 |
| S2 | C15 | 1.736188 |
| S2 | N11 | 1.656922 |
| S2 | O3 | 1.448024 |
| S2 | O4 | 1.441081 |
| O5 | C24 | 1.209958 |
| O6 | C29 | 1.425039 |
| O6 | C26 | 1.319182 |
| O7 | C30 | 1.425346 |
| O7 | C27 | 1.319497 |
| N8 | C15 | 1.369995 |
| N8 | C18 | 1.369030 |
| N8 | N9 | 1.324090 |
| N9 | C16 | 1.305116 |
| N10 | C22 | 1.328768 |
| N10 | C18 | 1.326018 |
| N11 | C24 | 1.372944 |
| N11 | H48 | 1.032050 |
| N12 | C25 | 1.378951 |
| N12 | C24 | 1.376470 |
| N12 | H40 | 1.011729 |
| N13 | C26 | 1.325921 |
| N13 | C25 | 1.319902 |
| N14 | C27 | 1.329505 |
| N14 | C25 | 1.322584 |
| C15 | C22 | 1.382962 |
| C16 | C17 | 1.501058 |
| C16 | C20 | 1.421644 |
| C17 | C19 | 1.526948 |
| C17 | H32 | 1.093446 |
| C17 | H31 | 1.091483 |
| C18 | C21 | 1.402404 |
| C19 | C23 | 1.519963 |
| C19 | H34 | 1.092058 |
| C19 | H33 | 1.091402 |
| C20 | C21 | 1.360237 |
| C20 | H35 | 1.080639 |
| C21 | H36 | 1.080625 |
| C23 | H37 | 1.091852 |
| C23 | H39 | 1.091731 |
| C23 | H38 | 1.090510 |
| C26 | C28 | 1.390898 |
| C27 | C28 | 1.384319 |
| C28 | H41 | 1.080179 |
| C29 | H43 | 1.090136 |
| C29 | H42 | 1.089959 |
| C29 | H44 | 1.086827 |
| C30 | H46 | 1.091033 |
| C30 | H47 | 1.090474 |
| C30 | H45 | 1.086748 |
Solvation input
| CPCM Dielectric | -0.04368576Eh |
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 | -2238.49816961 | Eh |
| Nuclear Repulsion | 3622.31785172 | Eh |
| Electronic Energy | -5860.81602132 | Eh |
| One Electron Energy | -10275.89136301 | Eh |
| Two Electron Energy | 4415.07534169 | Eh |
| Potential Energy | -4469.94102805 | Eh |
| Kinetic Energy | 2231.44285844 | Eh |
| Virial Ratio | 2.00316177 | |
| Dispersion correction | -0.031548015 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.84421 | -36.99762 | 4.84659 |
| y | 15.25654 | -12.05067 | 3.20587 |
| z | -14.01141 | 13.62970 | -0.38171 |
| μ [Debye] | 14.80206 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49816961 | Eh |
| Final Single Point Energy | -2238.52971762 | |
| CPCM Dielectric | -0.04368576 | Eh |
| Nuclear Repulsion | 3622.31785172 | Eh |
| Dispersion correction | -0.031548015 | Eh |
Report data
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