GENERAL INFO
| Title: | thifensulfuron_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426076 |
| 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 | 1.768220 |
| S1 | N9 | 1.658892 |
| S1 | O3 | 1.446085 |
| S1 | O4 | 1.444941 |
| S2 | C15 | 1.711463 |
| S2 | C17 | 1.698904 |
| O5 | C24 | 1.430022 |
| O5 | C19 | 1.320814 |
| O6 | C18 | 1.209228 |
| O7 | C19 | 1.203017 |
| O8 | C25 | 1.426579 |
| O8 | C22 | 1.309529 |
| N9 | C18 | 1.368605 |
| N9 | H27 | 1.033300 |
| N10 | C18 | 1.382669 |
| N10 | C20 | 1.367425 |
| N10 | H38 | 1.012424 |
| N11 | C21 | 1.334035 |
| N11 | C20 | 1.321014 |
| N12 | C20 | 1.325871 |
| N12 | C22 | 1.318262 |
| N13 | C22 | 1.331500 |
| N13 | C21 | 1.317295 |
| C14 | C16 | 1.412599 |
| C14 | C15 | 1.375030 |
| C15 | C19 | 1.470426 |
| C16 | C17 | 1.362465 |
| C16 | H26 | 1.078723 |
| C17 | H28 | 1.079625 |
| C21 | C23 | 1.484800 |
| C23 | H31 | 1.091649 |
| C23 | H29 | 1.089756 |
| C23 | H30 | 1.086491 |
| C24 | H34 | 1.089668 |
| C24 | H32 | 1.089465 |
| C24 | H33 | 1.085769 |
| C25 | H36 | 1.089713 |
| C25 | H35 | 1.089493 |
| C25 | H37 | 1.086337 |
Solvation input
| CPCM Dielectric | -0.04345747Eh |
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 | -1986.80389525 | Eh |
| Nuclear Repulsion | 2719.91892068 | Eh |
| Electronic Energy | -4706.72281593 | Eh |
| One Electron Energy | -8137.44638137 | Eh |
| Two Electron Energy | 3430.72356544 | Eh |
| Potential Energy | -3967.42198050 | Eh |
| Kinetic Energy | 1980.61808524 | Eh |
| Virial Ratio | 2.00312317 | |
| Dispersion correction | -0.020161183 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.70925 | -15.78762 | 0.92163 |
| y | 4.68362 | -3.74852 | 0.93510 |
| z | 8.29712 | -4.85777 | 3.43935 |
| μ [Debye] | 9.35746 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80389525 | Eh |
| Final Single Point Energy | -1986.82405644 | |
| CPCM Dielectric | -0.04345747 | Eh |
| Nuclear Repulsion | 2719.91892068 | Eh |
| Dispersion correction | -0.020161183 | Eh |
Report data
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