GENERAL INFO
| Title: | thifensulfuron_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426090 |
| 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 | 1.769320 |
| S1 | N9 | 1.661506 |
| S1 | O4 | 1.445405 |
| S1 | O3 | 1.445299 |
| S2 | C15 | 1.711924 |
| S2 | C17 | 1.699827 |
| O5 | C24 | 1.429146 |
| O5 | C19 | 1.320246 |
| O6 | C18 | 1.209299 |
| O7 | C19 | 1.203481 |
| O8 | C25 | 1.429050 |
| O8 | C22 | 1.308722 |
| N9 | C18 | 1.367686 |
| N9 | H27 | 1.028076 |
| N10 | C18 | 1.381595 |
| N10 | C20 | 1.368229 |
| N10 | H38 | 1.012447 |
| N11 | C21 | 1.330261 |
| N11 | C20 | 1.321968 |
| N12 | C20 | 1.325417 |
| N12 | C22 | 1.322404 |
| N13 | C21 | 1.324881 |
| N13 | C22 | 1.323760 |
| C14 | C16 | 1.412661 |
| C14 | C15 | 1.374809 |
| C15 | C19 | 1.469150 |
| C16 | C17 | 1.362063 |
| C16 | H26 | 1.078673 |
| C17 | H28 | 1.079517 |
| C21 | C23 | 1.486731 |
| C23 | H30 | 1.092563 |
| C23 | H31 | 1.088314 |
| C23 | H29 | 1.087321 |
| C24 | H33 | 1.089895 |
| C24 | H32 | 1.089640 |
| C24 | H34 | 1.085868 |
| C25 | H37 | 1.089918 |
| C25 | H35 | 1.089316 |
| C25 | H36 | 1.086223 |
Solvation input
| CPCM Dielectric | -0.04035204Eh |
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 | -1986.80354275 | Eh |
| Nuclear Repulsion | 2747.74639310 | Eh |
| Electronic Energy | -4734.54993584 | Eh |
| One Electron Energy | -8192.81424759 | Eh |
| Two Electron Energy | 3458.26431174 | Eh |
| Potential Energy | -3967.41304451 | Eh |
| Kinetic Energy | 1980.60950177 | Eh |
| Virial Ratio | 2.00312734 | |
| Dispersion correction | -0.021061165 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.75872 | -15.22686 | 0.53186 |
| y | 6.95745 | -4.07422 | 2.88323 |
| z | 4.45724 | -4.07447 | 0.38278 |
| μ [Debye] | 7.51548 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80354275 | Eh |
| Final Single Point Energy | -1986.82460391 | |
| CPCM Dielectric | -0.04035204 | Eh |
| Nuclear Repulsion | 2747.7463931 | Eh |
| Dispersion correction | -0.021061165 | Eh |
Report data
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