GENERAL INFO
| Title: | /Principal_dataset/3l 3l-f_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328639 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C14H12N6O4S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.664483 |
| S2 | C19 | 1.664481 |
| C3 | C11 | 1.430962 |
| C3 | H38 | 1.104258 |
| C3 | O37 | 1.222697 |
| N4 | C22 | 1.325710 |
| N4 | H28 | 1.008175 |
| N4 | H29 | 1.021775 |
| N5 | C16 | 1.329705 |
| N5 | H30 | 1.017575 |
| N5 | H31 | 1.008930 |
| O6 | C25 | 1.241179 |
| O7 | C15 | 1.241575 |
| C8 | C14 | 1.509577 |
| C8 | H34 | 1.097587 |
| C8 | C12 | 1.492607 |
| C8 | C24 | 1.506081 |
| C9 | C11 | 1.368458 |
| C9 | C10 | 1.407675 |
| C9 | H35 | 1.079675 |
| C10 | C12 | 1.368152 |
| C10 | H36 | 1.078185 |
| C11 | O13 | 1.367439 |
| C12 | O13 | 1.337965 |
| C14 | C15 | 1.410380 |
| C14 | C16 | 1.385914 |
| C15 | N17 | 1.390753 |
| C16 | N18 | 1.368821 |
| N17 | H33 | 1.012336 |
| N17 | C19 | 1.345167 |
| N18 | C19 | 1.353100 |
| N18 | H27 | 1.012320 |
| N20 | C22 | 1.371402 |
| N20 | C21 | 1.352467 |
| N20 | H26 | 1.012421 |
| C21 | N23 | 1.345984 |
| C22 | C24 | 1.385955 |
| N23 | C25 | 1.390024 |
| N23 | H32 | 1.012342 |
| C24 | C25 | 1.413677 |
Solvation input
| CPCM Dielectric | -0.08275651Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| C | 1.8500 |
| N | 1.8900 |
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1965.54570111 | Eh |
| Nuclear Repulsion | 2668.29620025 | Eh |
| Electronic Energy | -4633.84190136 | Eh |
| One Electron Energy | -7999.78604109 | Eh |
| Two Electron Energy | 3365.94413973 | Eh |
| Potential Energy | -3924.80915370 | Eh |
| Kinetic Energy | 1959.26345260 | Eh |
| Virial Ratio | 2.00320643 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.14655 | -1.96276 | 0.18379 |
| y | 0.76117 | -3.19730 | -2.43612 |
| z | 1.55794 | -2.50127 | -0.94333 |
| μ [Debye] | 6.65658 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1965.54570111 | Eh |
| Final Single Point Energy | -1965.60080435 | |
| CPCM Dielectric | -0.08275651 | Eh |
| Nuclear Repulsion | 2668.29620025 | Eh |
Report data
This HTML file
