GENERAL INFO
| Title: | thifensulfuron_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426101 |
| 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 | 1.768364 |
| S1 | N9 | 1.662114 |
| S1 | O4 | 1.445775 |
| S1 | O3 | 1.445375 |
| S2 | C15 | 1.711605 |
| S2 | C17 | 1.699169 |
| O5 | C24 | 1.430147 |
| O5 | C19 | 1.320010 |
| O6 | C18 | 1.209164 |
| O7 | C19 | 1.203448 |
| O8 | C25 | 1.428290 |
| O8 | C22 | 1.309021 |
| N9 | C18 | 1.368798 |
| N9 | H27 | 1.027069 |
| N10 | C18 | 1.380821 |
| N10 | C20 | 1.367933 |
| N10 | H38 | 1.012488 |
| N11 | C21 | 1.329735 |
| N11 | C20 | 1.322245 |
| N12 | C20 | 1.325431 |
| N12 | C22 | 1.322937 |
| N13 | C21 | 1.324949 |
| N13 | C22 | 1.323674 |
| C14 | C16 | 1.412557 |
| C14 | C15 | 1.375058 |
| C15 | C19 | 1.469691 |
| C16 | C17 | 1.362301 |
| C16 | H26 | 1.078760 |
| C17 | H28 | 1.079537 |
| C21 | C23 | 1.486567 |
| C23 | H31 | 1.092630 |
| C23 | H29 | 1.088108 |
| C23 | H30 | 1.087339 |
| C24 | H33 | 1.089720 |
| C24 | H34 | 1.089707 |
| C24 | H32 | 1.085880 |
| C25 | H37 | 1.090128 |
| C25 | H35 | 1.089453 |
| C25 | H36 | 1.086346 |
Solvation input
| CPCM Dielectric | -0.04062944Eh |
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 | -1986.80336768 | Eh |
| Nuclear Repulsion | 2748.19646612 | Eh |
| Electronic Energy | -4734.99983380 | Eh |
| One Electron Energy | -8193.67659958 | Eh |
| Two Electron Energy | 3458.67676579 | Eh |
| Potential Energy | -3967.40799961 | Eh |
| Kinetic Energy | 1980.60463193 | Eh |
| Virial Ratio | 2.00312972 | |
| Dispersion correction | -0.021052984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.88952 | -15.33168 | 0.55785 |
| y | 6.99591 | -4.08707 | 2.90884 |
| z | 4.48476 | -4.06639 | 0.41837 |
| μ [Debye] | 7.60315 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80336768 | Eh |
| Final Single Point Energy | -1986.82442066 | |
| CPCM Dielectric | -0.04062944 | Eh |
| Nuclear Repulsion | 2748.19646612 | Eh |
| Dispersion correction | -0.021052984 | Eh |
Report data
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