GENERAL INFO
| Title: | thifensulfuron_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426067 |
| 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 | 1.768147 |
| S1 | N9 | 1.660526 |
| S1 | O3 | 1.446011 |
| S1 | O4 | 1.445172 |
| S2 | C15 | 1.712019 |
| S2 | C17 | 1.699824 |
| O5 | C24 | 1.429251 |
| O5 | C19 | 1.321208 |
| O6 | C18 | 1.209461 |
| O7 | C19 | 1.203061 |
| O8 | C25 | 1.427166 |
| O8 | C22 | 1.310000 |
| N9 | C18 | 1.367954 |
| N9 | H27 | 1.032165 |
| N10 | C18 | 1.382292 |
| N10 | C20 | 1.367317 |
| N10 | H38 | 1.012353 |
| N11 | C21 | 1.334216 |
| N11 | C20 | 1.321203 |
| N12 | C20 | 1.325963 |
| N12 | C22 | 1.317944 |
| N13 | C22 | 1.331562 |
| N13 | C21 | 1.317507 |
| C14 | C16 | 1.412546 |
| C14 | C15 | 1.374871 |
| C15 | C19 | 1.470531 |
| C16 | C17 | 1.362299 |
| C16 | H26 | 1.078711 |
| C17 | H28 | 1.079618 |
| C21 | C23 | 1.485534 |
| C23 | H29 | 1.091777 |
| C23 | H30 | 1.090010 |
| C23 | H31 | 1.086562 |
| C24 | H32 | 1.089762 |
| C24 | H33 | 1.089682 |
| C24 | H34 | 1.085966 |
| C25 | H35 | 1.089722 |
| C25 | H37 | 1.089626 |
| C25 | H36 | 1.086392 |
Solvation input
| CPCM Dielectric | -0.04290887Eh |
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 | -1986.80444246 | Eh |
| Nuclear Repulsion | 2707.62054383 | Eh |
| Electronic Energy | -4694.42498629 | Eh |
| One Electron Energy | -8112.93283647 | Eh |
| Two Electron Energy | 3418.50785018 | Eh |
| Potential Energy | -3967.40982442 | Eh |
| Kinetic Energy | 1980.60538197 | Eh |
| Virial Ratio | 2.00312988 | |
| Dispersion correction | -0.019818393 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.62026 | -15.75540 | 0.86487 |
| y | 4.70915 | -3.79473 | 0.91442 |
| z | 7.88038 | -4.54182 | 3.33855 |
| μ [Debye] | 9.06895 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80444246 | Eh |
| Final Single Point Energy | -1986.82426085 | |
| CPCM Dielectric | -0.04290887 | Eh |
| Nuclear Repulsion | 2707.62054383 | Eh |
| Dispersion correction | -0.019818393 | Eh |
Report data
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