GENERAL INFO
| Title: | thifensulfuron_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426066 |
| 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 | 1.768158 |
| S1 | N9 | 1.660506 |
| S1 | O3 | 1.446148 |
| S1 | O4 | 1.445219 |
| S2 | C15 | 1.712101 |
| S2 | C17 | 1.699792 |
| O5 | C24 | 1.429239 |
| O5 | C19 | 1.321230 |
| O6 | C18 | 1.209521 |
| O7 | C19 | 1.203145 |
| O8 | C25 | 1.427011 |
| O8 | C22 | 1.309925 |
| N9 | C18 | 1.367858 |
| N9 | H27 | 1.032106 |
| N10 | C18 | 1.382096 |
| N10 | C20 | 1.367435 |
| N10 | H38 | 1.012415 |
| N11 | C21 | 1.334243 |
| N11 | C20 | 1.321349 |
| N12 | C20 | 1.325793 |
| N12 | C22 | 1.317824 |
| N13 | C22 | 1.331551 |
| N13 | C21 | 1.317506 |
| C14 | C16 | 1.412521 |
| C14 | C15 | 1.374819 |
| C15 | C19 | 1.470481 |
| C16 | C17 | 1.362291 |
| C16 | H26 | 1.078699 |
| C17 | H28 | 1.079623 |
| C21 | C23 | 1.485587 |
| C23 | H30 | 1.091782 |
| C23 | H31 | 1.089979 |
| C23 | H29 | 1.086600 |
| C24 | H34 | 1.089756 |
| C24 | H32 | 1.089682 |
| C24 | H33 | 1.085968 |
| C25 | H37 | 1.089720 |
| C25 | H36 | 1.089690 |
| C25 | H35 | 1.086423 |
Solvation input
| CPCM Dielectric | -0.04295234Eh |
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 | -1986.80442073 | Eh |
| Nuclear Repulsion | 2707.76802608 | Eh |
| Electronic Energy | -4694.57244680 | Eh |
| One Electron Energy | -8113.23365472 | Eh |
| Two Electron Energy | 3418.66120791 | Eh |
| Potential Energy | -3967.40941742 | Eh |
| Kinetic Energy | 1980.60499669 | Eh |
| Virial Ratio | 2.00313007 | |
| Dispersion correction | -0.019803234 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.63250 | -15.76750 | 0.86500 |
| y | 4.63209 | -3.74537 | 0.88672 |
| z | 7.91302 | -4.55651 | 3.35651 |
| μ [Debye] | 9.09406 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80442073 | Eh |
| Final Single Point Energy | -1986.82422396 | |
| CPCM Dielectric | -0.04295234 | Eh |
| Nuclear Repulsion | 2707.76802608 | Eh |
| Dispersion correction | -0.019803234 | Eh |
Report data
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