GENERAL INFO
| Title: | thifensulfuron_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426073 |
| 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 | 1.769345 |
| S1 | N9 | 1.660995 |
| S1 | O3 | 1.446023 |
| S1 | O4 | 1.445340 |
| S2 | C15 | 1.712839 |
| S2 | C17 | 1.700174 |
| O5 | C24 | 1.427744 |
| O5 | C19 | 1.321475 |
| O6 | C18 | 1.209523 |
| O7 | C19 | 1.203029 |
| O8 | C25 | 1.427391 |
| O8 | C22 | 1.309939 |
| N9 | C18 | 1.368034 |
| N9 | H27 | 1.033953 |
| N10 | C18 | 1.382784 |
| N10 | C20 | 1.367702 |
| N10 | H38 | 1.012410 |
| N11 | C21 | 1.333831 |
| N11 | C20 | 1.321065 |
| N12 | C20 | 1.325801 |
| N12 | C22 | 1.318276 |
| N13 | C22 | 1.331763 |
| N13 | C21 | 1.317300 |
| C14 | C16 | 1.412910 |
| C14 | C15 | 1.374661 |
| C15 | C19 | 1.470076 |
| C16 | C17 | 1.362071 |
| C16 | H26 | 1.078709 |
| C17 | H28 | 1.079621 |
| C21 | C23 | 1.485626 |
| C23 | H29 | 1.092007 |
| C23 | H30 | 1.089930 |
| C23 | H31 | 1.086492 |
| C24 | H34 | 1.089929 |
| C24 | H32 | 1.089910 |
| C24 | H33 | 1.086172 |
| C25 | H35 | 1.089803 |
| C25 | H37 | 1.089506 |
| C25 | H36 | 1.086376 |
Solvation input
| CPCM Dielectric | -0.04325470Eh |
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 | -1986.80416231 | Eh |
| Nuclear Repulsion | 2714.29956459 | Eh |
| Electronic Energy | -4701.10372690 | Eh |
| One Electron Energy | -8126.26306380 | Eh |
| Two Electron Energy | 3425.15933690 | Eh |
| Potential Energy | -3967.40693036 | Eh |
| Kinetic Energy | 1980.60276805 | Eh |
| Virial Ratio | 2.00313106 | |
| Dispersion correction | -0.020007151 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.63065 | -15.74993 | 0.88072 |
| y | 4.64966 | -3.72830 | 0.92136 |
| z | 8.14244 | -4.74211 | 3.40033 |
| μ [Debye] | 9.23020 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80416231 | Eh |
| Final Single Point Energy | -1986.82416946 | |
| CPCM Dielectric | -0.0432547 | Eh |
| Nuclear Repulsion | 2714.29956459 | Eh |
| Dispersion correction | -0.020007151 | Eh |
Report data
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