GENERAL INFO
| Title: | thifensulfuron_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426071 |
| 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 | 1.768883 |
| S1 | N9 | 1.661846 |
| S1 | O3 | 1.446156 |
| S1 | O4 | 1.445017 |
| S2 | C15 | 1.711814 |
| S2 | C17 | 1.699802 |
| O5 | C24 | 1.429443 |
| O5 | C19 | 1.321081 |
| O6 | C18 | 1.209535 |
| O7 | C19 | 1.202990 |
| O8 | C25 | 1.427324 |
| O8 | C22 | 1.310145 |
| N9 | C18 | 1.368682 |
| N9 | H27 | 1.031853 |
| N10 | C18 | 1.381618 |
| N10 | C20 | 1.367530 |
| N10 | H38 | 1.012415 |
| N11 | C21 | 1.334520 |
| N11 | C20 | 1.320788 |
| N12 | C20 | 1.326032 |
| N12 | C22 | 1.317768 |
| N13 | C22 | 1.331588 |
| N13 | C21 | 1.317662 |
| C14 | C16 | 1.412620 |
| C14 | C15 | 1.374972 |
| C15 | C19 | 1.470486 |
| C16 | C17 | 1.362352 |
| C16 | H26 | 1.078750 |
| C17 | H28 | 1.079650 |
| C21 | C23 | 1.485627 |
| C23 | H30 | 1.091641 |
| C23 | H31 | 1.090230 |
| C23 | H29 | 1.086523 |
| C24 | H34 | 1.089797 |
| C24 | H32 | 1.089633 |
| C24 | H33 | 1.085987 |
| C25 | H35 | 1.089705 |
| C25 | H37 | 1.089669 |
| C25 | H36 | 1.086427 |
Solvation input
| CPCM Dielectric | -0.04329759Eh |
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 | -1986.80407463 | Eh |
| Nuclear Repulsion | 2718.24172513 | Eh |
| Electronic Energy | -4705.04579976 | Eh |
| One Electron Energy | -8134.07199274 | Eh |
| Two Electron Energy | 3429.02619298 | Eh |
| Potential Energy | -3967.40762660 | Eh |
| Kinetic Energy | 1980.60355197 | Eh |
| Virial Ratio | 2.00313062 | |
| Dispersion correction | -0.020136845 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.70626 | -15.77130 | 0.93496 |
| y | 4.70296 | -3.81371 | 0.88925 |
| z | 8.27190 | -4.85820 | 3.41370 |
| μ [Debye] | 9.27609 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80407463 | Eh |
| Final Single Point Energy | -1986.82421147 | |
| CPCM Dielectric | -0.04329759 | Eh |
| Nuclear Repulsion | 2718.24172513 | Eh |
| Dispersion correction | -0.020136845 | Eh |
Report data
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