GENERAL INFO
| Title: | thifensulfuron_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426093 |
| 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 | 1.768373 |
| S1 | N9 | 1.661522 |
| S1 | O4 | 1.445912 |
| S1 | O3 | 1.445306 |
| S2 | C15 | 1.711082 |
| S2 | C17 | 1.698754 |
| O5 | C24 | 1.430990 |
| O5 | C19 | 1.319669 |
| O6 | C18 | 1.208744 |
| O7 | C19 | 1.203295 |
| O8 | C25 | 1.428506 |
| O8 | C22 | 1.309316 |
| N9 | C18 | 1.369503 |
| N9 | H27 | 1.026638 |
| N10 | C18 | 1.380661 |
| N10 | C20 | 1.367653 |
| N10 | H38 | 1.012568 |
| N11 | C21 | 1.328074 |
| N11 | C20 | 1.324258 |
| N12 | C22 | 1.324491 |
| N12 | C20 | 1.324092 |
| N13 | C21 | 1.326689 |
| N13 | C22 | 1.321942 |
| C14 | C16 | 1.412361 |
| C14 | C15 | 1.375360 |
| C15 | C19 | 1.469997 |
| C16 | C17 | 1.362483 |
| C16 | H26 | 1.078813 |
| C17 | H28 | 1.079478 |
| C21 | C23 | 1.486634 |
| C23 | H30 | 1.091998 |
| C23 | H31 | 1.089326 |
| C23 | H29 | 1.086771 |
| C24 | H34 | 1.089660 |
| C24 | H33 | 1.089595 |
| C24 | H32 | 1.085779 |
| C25 | H37 | 1.090158 |
| C25 | H35 | 1.089592 |
| C25 | H36 | 1.086345 |
Solvation input
| CPCM Dielectric | -0.04076220Eh |
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 | -1986.80296736 | Eh |
| Nuclear Repulsion | 2753.34588149 | Eh |
| Electronic Energy | -4740.14884885 | Eh |
| One Electron Energy | -8203.94158403 | Eh |
| Two Electron Energy | 3463.79273518 | Eh |
| Potential Energy | -3967.40838250 | Eh |
| Kinetic Energy | 1980.60541514 | Eh |
| Virial Ratio | 2.00312912 | |
| Dispersion correction | -0.021213969 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.01261 | -15.41919 | 0.59342 |
| y | 7.16342 | -4.20683 | 2.95659 |
| z | 4.45547 | -4.04489 | 0.41058 |
| μ [Debye] | 7.73565 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80296736 | Eh |
| Final Single Point Energy | -1986.82418133 | |
| CPCM Dielectric | -0.0407622 | Eh |
| Nuclear Repulsion | 2753.34588149 | Eh |
| Dispersion correction | -0.021213969 | Eh |
Report data
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