GENERAL INFO
| Title: | thifensulfuron_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426062 |
| 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 | 1.768958 |
| S1 | N9 | 1.662303 |
| S1 | O4 | 1.445874 |
| S1 | O3 | 1.445373 |
| S2 | C15 | 1.711597 |
| S2 | C17 | 1.699401 |
| O5 | C24 | 1.429941 |
| O5 | C19 | 1.319668 |
| O6 | C18 | 1.209083 |
| O7 | C19 | 1.202770 |
| O8 | C25 | 1.428201 |
| O8 | C22 | 1.308957 |
| N9 | C18 | 1.368865 |
| N9 | H27 | 1.027165 |
| N10 | C18 | 1.380918 |
| N10 | C20 | 1.368240 |
| N10 | H38 | 1.012466 |
| N11 | C21 | 1.329668 |
| N11 | C20 | 1.322358 |
| N12 | C20 | 1.325304 |
| N12 | C22 | 1.322991 |
| N13 | C21 | 1.325116 |
| N13 | C22 | 1.323461 |
| C14 | C16 | 1.412554 |
| C14 | C15 | 1.374918 |
| C15 | C19 | 1.469385 |
| C16 | C17 | 1.362096 |
| C16 | H26 | 1.078624 |
| C17 | H28 | 1.079489 |
| C21 | C23 | 1.486810 |
| C23 | H31 | 1.092639 |
| C23 | H29 | 1.087980 |
| C23 | H30 | 1.087489 |
| C24 | H33 | 1.089382 |
| C24 | H34 | 1.089356 |
| C24 | H32 | 1.085533 |
| C25 | H35 | 1.089617 |
| C25 | H36 | 1.089132 |
| C25 | H37 | 1.086103 |
Solvation input
| CPCM Dielectric | -0.04058321Eh |
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 | -1986.80322514 | Eh |
| Nuclear Repulsion | 2750.15449855 | Eh |
| Electronic Energy | -4736.95772369 | Eh |
| One Electron Energy | -8197.58304323 | Eh |
| Two Electron Energy | 3460.62531954 | Eh |
| Potential Energy | -3967.41512609 | Eh |
| Kinetic Energy | 1980.61190095 | Eh |
| Virial Ratio | 2.00312597 | |
| Dispersion correction | -0.021121602 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.92234 | -15.35473 | 0.56761 |
| y | 7.02930 | -4.11968 | 2.90962 |
| z | 4.43687 | -4.02583 | 0.41105 |
| μ [Debye] | 7.60716 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80322514 | Eh |
| Final Single Point Energy | -1986.82434675 | |
| CPCM Dielectric | -0.04058321 | Eh |
| Nuclear Repulsion | 2750.15449855 | Eh |
| Dispersion correction | -0.021121602 | Eh |
Report data
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