GENERAL INFO
| Title: | propyrisulfuron_CONF113_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427947 |
| 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 | 1.699880 |
| S2 | C15 | 1.739514 |
| S2 | N11 | 1.661993 |
| S2 | O4 | 1.446882 |
| S2 | O3 | 1.439578 |
| O5 | C24 | 1.211826 |
| O6 | C29 | 1.424759 |
| O6 | C26 | 1.319660 |
| O7 | C30 | 1.425040 |
| O7 | C27 | 1.319802 |
| N8 | C15 | 1.371253 |
| N8 | C18 | 1.370685 |
| N8 | N9 | 1.323989 |
| N9 | C16 | 1.303317 |
| N10 | C18 | 1.327424 |
| N10 | C22 | 1.325091 |
| N11 | C24 | 1.368992 |
| N11 | H48 | 1.029815 |
| N12 | C25 | 1.378803 |
| N12 | C24 | 1.374475 |
| N12 | H40 | 1.011817 |
| N13 | C26 | 1.329682 |
| N13 | C25 | 1.322326 |
| N14 | C27 | 1.325224 |
| N14 | C25 | 1.319205 |
| C15 | C22 | 1.381502 |
| C16 | C17 | 1.495512 |
| C16 | C20 | 1.422698 |
| C17 | C19 | 1.530895 |
| C17 | H32 | 1.093030 |
| C17 | H31 | 1.091385 |
| C18 | C21 | 1.403450 |
| C19 | C23 | 1.519732 |
| C19 | H34 | 1.093699 |
| C19 | H33 | 1.093035 |
| C20 | C21 | 1.358034 |
| C20 | H35 | 1.081139 |
| C21 | H36 | 1.080659 |
| C23 | H39 | 1.091690 |
| C23 | H37 | 1.091669 |
| C23 | H38 | 1.090673 |
| C26 | C28 | 1.384488 |
| C27 | C28 | 1.390451 |
| C28 | H41 | 1.080219 |
| C29 | H42 | 1.090898 |
| C29 | H44 | 1.090580 |
| C29 | H43 | 1.086782 |
| C30 | H47 | 1.090219 |
| C30 | H45 | 1.090039 |
| C30 | H46 | 1.086891 |
Solvation input
| CPCM Dielectric | -0.04128192Eh |
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 | -2238.49992042 | Eh |
| Nuclear Repulsion | 3453.59394127 | Eh |
| Electronic Energy | -5692.09386169 | Eh |
| One Electron Energy | -9940.03101370 | Eh |
| Two Electron Energy | 4247.93715201 | Eh |
| Potential Energy | -4469.93229191 | Eh |
| Kinetic Energy | 2231.43237149 | Eh |
| Virial Ratio | 2.00316727 | |
| Dispersion correction | -0.025896944 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.86552 | -8.14861 | 0.71691 |
| y | 26.07366 | -24.47478 | 1.59887 |
| z | -10.88381 | 12.47473 | 1.59093 |
| μ [Debye] | 6.01574 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49992042 | Eh |
| Final Single Point Energy | -2238.52581737 | |
| CPCM Dielectric | -0.04128192 | Eh |
| Nuclear Repulsion | 3453.59394127 | Eh |
| Dispersion correction | -0.025896944 | Eh |
Report data
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