GENERAL INFO
| Title: | thifensulfuron_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426099 |
| 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 | 1.768887 |
| S1 | N9 | 1.662722 |
| S1 | O3 | 1.445863 |
| S1 | O4 | 1.445438 |
| S2 | C15 | 1.711784 |
| S2 | C17 | 1.699424 |
| O5 | C24 | 1.430061 |
| O5 | C19 | 1.320086 |
| O6 | C18 | 1.209032 |
| O7 | C19 | 1.203342 |
| O8 | C25 | 1.428535 |
| O8 | C22 | 1.308945 |
| N9 | C18 | 1.368969 |
| N9 | H27 | 1.027348 |
| N10 | C18 | 1.381241 |
| N10 | C20 | 1.368137 |
| N10 | H38 | 1.012438 |
| N11 | C21 | 1.329583 |
| N11 | C20 | 1.322738 |
| N12 | C20 | 1.325182 |
| N12 | C22 | 1.323189 |
| N13 | C21 | 1.325559 |
| N13 | C22 | 1.323301 |
| C14 | C16 | 1.412682 |
| C14 | C15 | 1.375012 |
| C15 | C19 | 1.469638 |
| C16 | C17 | 1.362225 |
| C16 | H26 | 1.078725 |
| C17 | H28 | 1.079676 |
| C21 | C23 | 1.486770 |
| C23 | H31 | 1.092789 |
| C23 | H30 | 1.087847 |
| C23 | H29 | 1.087756 |
| C24 | H33 | 1.090880 |
| C24 | H34 | 1.090432 |
| C24 | H32 | 1.086213 |
| C25 | H35 | 1.089943 |
| C25 | H37 | 1.089443 |
| C25 | H36 | 1.086294 |
Solvation input
| CPCM Dielectric | -0.04049634Eh |
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 | -1986.80288376 | Eh |
| Nuclear Repulsion | 2753.68381015 | Eh |
| Electronic Energy | -4740.48669391 | Eh |
| One Electron Energy | -8204.64879293 | Eh |
| Two Electron Energy | 3464.16209902 | Eh |
| Potential Energy | -3967.40046974 | Eh |
| Kinetic Energy | 1980.59758598 | Eh |
| Virial Ratio | 2.00313304 | |
| Dispersion correction | -0.021219665 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.72254 | -15.11731 | 0.60523 |
| y | 7.25154 | -4.34488 | 2.90666 |
| z | -4.92550 | 4.67939 | -0.24611 |
| μ [Debye] | 7.57249 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80288376 | Eh |
| Final Single Point Energy | -1986.82410342 | |
| CPCM Dielectric | -0.04049634 | Eh |
| Nuclear Repulsion | 2753.68381015 | Eh |
| Dispersion correction | -0.021219665 | Eh |
Report data
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