GENERAL INFO
| Title: | thifensulfuron_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426068 |
| 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 | 1.767825 |
| S1 | N9 | 1.660560 |
| S1 | O3 | 1.446178 |
| S1 | O4 | 1.444987 |
| S2 | C15 | 1.711549 |
| S2 | C17 | 1.699420 |
| O5 | C24 | 1.430006 |
| O5 | C19 | 1.321026 |
| O6 | C18 | 1.209418 |
| O7 | C19 | 1.203068 |
| O8 | C25 | 1.426932 |
| O8 | C22 | 1.310079 |
| N9 | C18 | 1.368172 |
| N9 | H27 | 1.031812 |
| N10 | C18 | 1.381924 |
| N10 | C20 | 1.367239 |
| N10 | H38 | 1.012387 |
| N11 | C21 | 1.334471 |
| N11 | C20 | 1.321188 |
| N12 | C20 | 1.325930 |
| N12 | C22 | 1.317797 |
| N13 | C22 | 1.331492 |
| N13 | C21 | 1.317578 |
| C14 | C16 | 1.412481 |
| C14 | C15 | 1.375037 |
| C15 | C19 | 1.470694 |
| C16 | C17 | 1.362410 |
| C16 | H26 | 1.078717 |
| C17 | H28 | 1.079626 |
| C21 | C23 | 1.485523 |
| C23 | H31 | 1.091770 |
| C23 | H29 | 1.090083 |
| C23 | H30 | 1.086555 |
| C24 | H34 | 1.089681 |
| C24 | H32 | 1.089610 |
| C24 | H33 | 1.085937 |
| C25 | H35 | 1.089735 |
| C25 | H37 | 1.089694 |
| C25 | H36 | 1.086439 |
Solvation input
| CPCM Dielectric | -0.04303133Eh |
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 | -1986.80440538 | Eh |
| Nuclear Repulsion | 2708.70540277 | Eh |
| Electronic Energy | -4695.50980815 | Eh |
| One Electron Energy | -8115.08366670 | Eh |
| Two Electron Energy | 3419.57385855 | Eh |
| Potential Energy | -3967.41052667 | Eh |
| Kinetic Energy | 1980.60612129 | Eh |
| Virial Ratio | 2.00312949 | |
| Dispersion correction | -0.019845739 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.64223 | -15.76144 | 0.88079 |
| y | 4.72535 | -3.81522 | 0.91013 |
| z | 7.91899 | -4.57142 | 3.34756 |
| μ [Debye] | 9.09748 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80440538 | Eh |
| Final Single Point Energy | -1986.82425112 | |
| CPCM Dielectric | -0.04303133 | Eh |
| Nuclear Repulsion | 2708.70540277 | Eh |
| Dispersion correction | -0.019845739 | Eh |
Report data
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