GENERAL INFO
| Title: | propyrisulfuron_CONF152_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427933 |
| 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 | 1.700256 |
| S2 | C15 | 1.738504 |
| S2 | N11 | 1.661852 |
| S2 | O4 | 1.447119 |
| S2 | O3 | 1.439741 |
| O5 | C24 | 1.211679 |
| O6 | C29 | 1.425195 |
| O6 | C26 | 1.319492 |
| O7 | C30 | 1.424814 |
| O7 | C27 | 1.319537 |
| N8 | C15 | 1.371682 |
| N8 | C18 | 1.369662 |
| N8 | N9 | 1.324031 |
| N9 | C16 | 1.302886 |
| N10 | C18 | 1.327859 |
| N10 | C22 | 1.325048 |
| N11 | C24 | 1.369559 |
| N11 | H48 | 1.030987 |
| N12 | C25 | 1.378767 |
| N12 | C24 | 1.375045 |
| N12 | H40 | 1.011772 |
| N13 | C26 | 1.329404 |
| N13 | C25 | 1.322234 |
| N14 | C27 | 1.325577 |
| N14 | C25 | 1.319341 |
| C15 | C22 | 1.381785 |
| C16 | C17 | 1.495118 |
| C16 | C20 | 1.423028 |
| C17 | C19 | 1.530937 |
| C17 | H31 | 1.093196 |
| C17 | H32 | 1.091180 |
| C18 | C21 | 1.403837 |
| C19 | C23 | 1.519661 |
| C19 | H33 | 1.093630 |
| C19 | H34 | 1.093078 |
| C20 | C21 | 1.357836 |
| C20 | H35 | 1.081173 |
| C21 | H36 | 1.080569 |
| C23 | H38 | 1.091645 |
| C23 | H39 | 1.091532 |
| C23 | H37 | 1.090638 |
| C26 | C28 | 1.384093 |
| C27 | C28 | 1.390665 |
| C28 | H41 | 1.080226 |
| C29 | H43 | 1.090873 |
| C29 | H42 | 1.090623 |
| C29 | H44 | 1.086678 |
| C30 | H47 | 1.090194 |
| C30 | H45 | 1.090057 |
| C30 | H46 | 1.086873 |
Solvation input
| CPCM Dielectric | -0.04163463Eh |
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 | -2238.50002812 | Eh |
| Nuclear Repulsion | 3447.76717977 | Eh |
| Electronic Energy | -5686.26720789 | Eh |
| One Electron Energy | -9928.36635021 | Eh |
| Two Electron Energy | 4242.09914232 | Eh |
| Potential Energy | -4469.93834101 | Eh |
| Kinetic Energy | 2231.43831290 | Eh |
| Virial Ratio | 2.00316465 | |
| Dispersion correction | -0.026010779 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.18557 | 0.67910 | 0.49353 |
| y | 23.25721 | -21.84415 | 1.41306 |
| z | -12.64272 | 14.33088 | 1.68816 |
| μ [Debye] | 5.73468 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50002812 | Eh |
| Final Single Point Energy | -2238.5260389 | |
| CPCM Dielectric | -0.04163463 | Eh |
| Nuclear Repulsion | 3447.76717977 | Eh |
| Dispersion correction | -0.026010779 | Eh |
Report data
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