GENERAL INFO
| Title: | thifensulfuron_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426091 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C12H13N5O6S2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C14 | 1.768639 |
| S1 | N9 | 1.660758 |
| S1 | O3 | 1.446139 |
| S1 | O4 | 1.445770 |
| S2 | C15 | 1.711275 |
| S2 | C17 | 1.699176 |
| O5 | C24 | 1.430387 |
| O5 | C19 | 1.319968 |
| O6 | C18 | 1.209256 |
| O7 | C19 | 1.203748 |
| O8 | C25 | 1.428916 |
| O8 | C22 | 1.308836 |
| N9 | C18 | 1.369097 |
| N9 | H27 | 1.027904 |
| N10 | C18 | 1.381733 |
| N10 | C20 | 1.368541 |
| N10 | H38 | 1.012432 |
| N11 | C21 | 1.330474 |
| N11 | C20 | 1.321745 |
| N12 | C20 | 1.325467 |
| N12 | C22 | 1.322064 |
| N13 | C21 | 1.324805 |
| N13 | C22 | 1.323910 |
| C14 | C16 | 1.412727 |
| C14 | C15 | 1.375201 |
| C15 | C19 | 1.469726 |
| C16 | C17 | 1.362154 |
| C16 | H26 | 1.078680 |
| C17 | H28 | 1.079723 |
| C21 | C23 | 1.486779 |
| C23 | H30 | 1.092516 |
| C23 | H29 | 1.088395 |
| C23 | H31 | 1.087202 |
| C24 | H33 | 1.089865 |
| C24 | H34 | 1.089387 |
| C24 | H32 | 1.085529 |
| C25 | H35 | 1.089940 |
| C25 | H37 | 1.089676 |
| C25 | H36 | 1.086385 |
Solvation input
| CPCM Dielectric | -0.04038006Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1986.80333239 | Eh |
| Nuclear Repulsion | 2750.13401544 | Eh |
| Electronic Energy | -4736.93734782 | Eh |
| One Electron Energy | -8197.58830038 | Eh |
| Two Electron Energy | 3460.65095255 | Eh |
| Potential Energy | -3967.40407661 | Eh |
| Kinetic Energy | 1980.60074422 | Eh |
| Virial Ratio | 2.00313167 | |
| Dispersion correction | -0.021120636 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.47539 | -14.92886 | 0.54653 |
| y | 7.57613 | -4.64619 | 2.92994 |
| z | -4.68781 | 4.60118 | -0.08664 |
| μ [Debye] | 7.57898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80333239 | Eh |
| Final Single Point Energy | -1986.82445302 | |
| CPCM Dielectric | -0.04038006 | Eh |
| Nuclear Repulsion | 2750.13401544 | Eh |
| Dispersion correction | -0.021120636 | Eh |
Report data
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