GENERAL INFO
| Title: | /Principal_dataset/3l 3l-f-cation_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328629 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C14H14N6O4S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.646401 |
| S2 | C19 | 1.646869 |
| C3 | H40 | 1.103907 |
| C3 | O39 | 1.218650 |
| C3 | C11 | 1.437361 |
| N4 | H26 | 1.024660 |
| N4 | C22 | 1.440101 |
| N4 | H38 | 1.028343 |
| N4 | H27 | 1.064851 |
| N5 | C16 | 1.438052 |
| N5 | H29 | 1.026499 |
| N5 | H37 | 1.027975 |
| N5 | H28 | 1.067833 |
| O6 | C25 | 1.230370 |
| O7 | C15 | 1.230845 |
| C8 | C14 | 1.507719 |
| C8 | H30 | 1.095519 |
| C8 | C12 | 1.492704 |
| C8 | C24 | 1.503632 |
| C9 | C10 | 1.410497 |
| C9 | H31 | 1.079501 |
| C9 | C11 | 1.365756 |
| C10 | C12 | 1.363246 |
| C10 | H32 | 1.079078 |
| C11 | O13 | 1.368501 |
| C12 | O13 | 1.340250 |
| C14 | C16 | 1.348015 |
| C14 | C15 | 1.446794 |
| C15 | N17 | 1.368378 |
| C16 | N18 | 1.351111 |
| N17 | C19 | 1.359355 |
| N17 | H36 | 1.015158 |
| N18 | H35 | 1.015798 |
| N18 | C19 | 1.362289 |
| N20 | C22 | 1.349288 |
| N20 | C21 | 1.364193 |
| N20 | H34 | 1.015812 |
| C21 | N23 | 1.359710 |
| C22 | C24 | 1.349259 |
| N23 | H33 | 1.015361 |
| N23 | C25 | 1.370117 |
| C24 | C25 | 1.443983 |
Solvation input
| CPCM Dielectric | -0.40817408Eh |
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 | -1966.37747341 | Eh |
| Nuclear Repulsion | 2732.69038841 | Eh |
| Electronic Energy | -4699.06786182 | Eh |
| One Electron Energy | -8075.08158796 | Eh |
| Two Electron Energy | 3376.01372614 | Eh |
| Potential Energy | -3926.23765381 | Eh |
| Kinetic Energy | 1959.86018040 | Eh |
| Virial Ratio | 2.00332539 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.02720 | -2.70581 | 0.32139 |
| y | -2.61092 | -0.33555 | -2.94647 |
| z | 4.10971 | -5.92058 | -1.81087 |
| μ [Debye] | 8.82857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1966.37747341 | Eh |
| Final Single Point Energy | -1966.43278612 | |
| CPCM Dielectric | -0.40817408 | Eh |
| Nuclear Repulsion | 2732.69038841 | Eh |
Report data
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