GENERAL INFO
| Title: | thifensulfuron_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426087 |
| 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 | 1.767940 |
| S1 | N9 | 1.659990 |
| S1 | O4 | 1.446459 |
| S1 | O3 | 1.446087 |
| S2 | C15 | 1.711040 |
| S2 | C17 | 1.699369 |
| O5 | C24 | 1.431041 |
| O5 | C19 | 1.319804 |
| O6 | C18 | 1.209151 |
| O7 | C19 | 1.203291 |
| O8 | C25 | 1.429153 |
| O8 | C22 | 1.309133 |
| N9 | C18 | 1.368155 |
| N9 | H27 | 1.027468 |
| N10 | C18 | 1.381477 |
| N10 | C20 | 1.368126 |
| N10 | H38 | 1.012474 |
| N11 | C21 | 1.330211 |
| N11 | C20 | 1.321939 |
| N12 | C20 | 1.325436 |
| N12 | C22 | 1.322277 |
| N13 | C21 | 1.325000 |
| N13 | C22 | 1.323828 |
| C14 | C16 | 1.412593 |
| C14 | C15 | 1.375419 |
| C15 | C19 | 1.469716 |
| C16 | C17 | 1.362421 |
| C16 | H26 | 1.078680 |
| C17 | H28 | 1.079489 |
| C21 | C23 | 1.486772 |
| C23 | H31 | 1.092523 |
| C23 | H29 | 1.088264 |
| C23 | H30 | 1.087264 |
| C24 | H32 | 1.089891 |
| C24 | H34 | 1.089476 |
| C24 | H33 | 1.085791 |
| C25 | H35 | 1.090042 |
| C25 | H36 | 1.089145 |
| C25 | H37 | 1.086279 |
Solvation input
| CPCM Dielectric | -0.04033963Eh |
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 | -1986.80377288 | Eh |
| Nuclear Repulsion | 2744.24729693 | Eh |
| Electronic Energy | -4731.05106981 | Eh |
| One Electron Energy | -8185.84121469 | Eh |
| Two Electron Energy | 3454.79014488 | Eh |
| Potential Energy | -3967.40729800 | Eh |
| Kinetic Energy | 1980.60352513 | Eh |
| Virial Ratio | 2.00313048 | |
| Dispersion correction | -0.020962025 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.69661 | -15.19289 | 0.50372 |
| y | 6.94729 | -4.04780 | 2.89949 |
| z | 4.55272 | -4.13796 | 0.41476 |
| μ [Debye] | 7.55422 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80377288 | Eh |
| Final Single Point Energy | -1986.8247349 | |
| CPCM Dielectric | -0.04033963 | Eh |
| Nuclear Repulsion | 2744.24729693 | Eh |
| Dispersion correction | -0.020962025 | Eh |
Report data
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