GENERAL INFO
| Title: | thifensulfuron_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426078 |
| 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 | 1.768805 |
| S1 | N9 | 1.661153 |
| S1 | O3 | 1.446152 |
| S1 | O4 | 1.444997 |
| S2 | C15 | 1.711992 |
| S2 | C17 | 1.699786 |
| O5 | C24 | 1.429252 |
| O5 | C19 | 1.321121 |
| O6 | C18 | 1.209519 |
| O7 | C19 | 1.202893 |
| O8 | C25 | 1.427332 |
| O8 | C22 | 1.310013 |
| N9 | C18 | 1.368468 |
| N9 | H27 | 1.032571 |
| N10 | C18 | 1.382075 |
| N10 | C20 | 1.367497 |
| N10 | H38 | 1.012363 |
| N11 | C21 | 1.334251 |
| N11 | C20 | 1.321000 |
| N12 | C20 | 1.325984 |
| N12 | C22 | 1.317980 |
| N13 | C22 | 1.331673 |
| N13 | C21 | 1.317539 |
| C14 | C16 | 1.412593 |
| C14 | C15 | 1.374959 |
| C15 | C19 | 1.470543 |
| C16 | C17 | 1.362346 |
| C16 | H26 | 1.078740 |
| C17 | H28 | 1.079640 |
| C21 | C23 | 1.485622 |
| C23 | H30 | 1.091682 |
| C23 | H31 | 1.090153 |
| C23 | H29 | 1.086550 |
| C24 | H34 | 1.089771 |
| C24 | H32 | 1.089691 |
| C24 | H33 | 1.085964 |
| C25 | H36 | 1.089737 |
| C25 | H35 | 1.089645 |
| C25 | H37 | 1.086397 |
Solvation input
| CPCM Dielectric | -0.04320130Eh |
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 | -1986.80411881 | Eh |
| Nuclear Repulsion | 2715.85413879 | Eh |
| Electronic Energy | -4702.65825761 | Eh |
| One Electron Energy | -8129.32341713 | Eh |
| Two Electron Energy | 3426.66515952 | Eh |
| Potential Energy | -3967.40864088 | Eh |
| Kinetic Energy | 1980.60452206 | Eh |
| Virial Ratio | 2.00313015 | |
| Dispersion correction | -0.020071830 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.64957 | -15.73859 | 0.91097 |
| y | 4.80235 | -3.85960 | 0.94275 |
| z | 8.18006 | -4.78052 | 3.39954 |
| μ [Debye] | 9.26120 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80411881 | Eh |
| Final Single Point Energy | -1986.82419064 | |
| CPCM Dielectric | -0.0432013 | Eh |
| Nuclear Repulsion | 2715.85413879 | Eh |
| Dispersion correction | -0.020071830 | Eh |
Report data
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