GENERAL INFO
| Title: | thifensulfuron_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426070 |
| 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 | 1.768160 |
| S1 | N9 | 1.660902 |
| S1 | O4 | 1.446531 |
| S1 | O3 | 1.445607 |
| S2 | C15 | 1.712389 |
| S2 | C17 | 1.700018 |
| O5 | C24 | 1.429197 |
| O5 | C19 | 1.321162 |
| O6 | C18 | 1.209906 |
| O7 | C19 | 1.202879 |
| O8 | C25 | 1.427208 |
| O8 | C22 | 1.309927 |
| N9 | C18 | 1.366205 |
| N9 | H27 | 1.030897 |
| N10 | C18 | 1.381554 |
| N10 | C20 | 1.367456 |
| N10 | H38 | 1.012311 |
| N11 | C21 | 1.334721 |
| N11 | C20 | 1.321542 |
| N12 | C20 | 1.325869 |
| N12 | C22 | 1.317760 |
| N13 | C22 | 1.331174 |
| N13 | C21 | 1.317621 |
| C14 | C16 | 1.412597 |
| C14 | C15 | 1.374198 |
| C15 | C19 | 1.469872 |
| C16 | C17 | 1.361918 |
| C16 | H26 | 1.078677 |
| C17 | H28 | 1.079650 |
| C21 | C23 | 1.485711 |
| C23 | H30 | 1.091944 |
| C23 | H29 | 1.089560 |
| C23 | H31 | 1.086641 |
| C24 | H32 | 1.089199 |
| C24 | H34 | 1.088854 |
| C24 | H33 | 1.085537 |
| C25 | H35 | 1.089609 |
| C25 | H36 | 1.089568 |
| C25 | H37 | 1.086372 |
Solvation input
| CPCM Dielectric | -0.04324472Eh |
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 | -1986.80401807 | Eh |
| Nuclear Repulsion | 2708.97509752 | Eh |
| Electronic Energy | -4695.77911559 | Eh |
| One Electron Energy | -8115.65950752 | Eh |
| Two Electron Energy | 3419.88039193 | Eh |
| Potential Energy | -3967.41507787 | Eh |
| Kinetic Energy | 1980.61105980 | Eh |
| Virial Ratio | 2.00312679 | |
| Dispersion correction | -0.019749304 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.37033 | -16.11060 | 1.25973 |
| y | 7.45634 | -4.20429 | 3.25205 |
| z | 2.55500 | -3.23521 | -0.68022 |
| μ [Debye] | 9.03159 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80401807 | Eh |
| Final Single Point Energy | -1986.82376737 | |
| CPCM Dielectric | -0.04324472 | Eh |
| Nuclear Repulsion | 2708.97509752 | Eh |
| Dispersion correction | -0.019749304 | Eh |
Report data
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