GENERAL INFO
| Title: | /Principal_dataset/3g 3g-f_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328771 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H13ClN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.665409 |
| S2 | C20 | 1.665454 |
| H3 | C11 | 1.083992 |
| N4 | H30 | 1.019774 |
| N4 | C23 | 1.326466 |
| N4 | H29 | 1.007993 |
| N5 | C17 | 1.330245 |
| N5 | H31 | 1.013865 |
| N5 | H32 | 1.008539 |
| O6 | C26 | 1.240858 |
| O7 | C16 | 1.242478 |
| C8 | C15 | 1.512688 |
| C8 | H35 | 1.095866 |
| C8 | C12 | 1.518029 |
| C8 | C25 | 1.506696 |
| C9 | H36 | 1.084146 |
| C9 | C11 | 1.385179 |
| C9 | C10 | 1.385658 |
| C10 | H37 | 1.082295 |
| C10 | C12 | 1.391459 |
| C11 | C13 | 1.384865 |
| C12 | C14 | 1.395902 |
| C13 | C14 | 1.385287 |
| C13 | H38 | 1.083318 |
| C14 | Cl39 | 1.737899 |
| C15 | C16 | 1.409271 |
| C15 | C17 | 1.385646 |
| C16 | N18 | 1.392449 |
| C17 | N19 | 1.368648 |
| N18 | H34 | 1.012058 |
| N18 | C20 | 1.344091 |
| N19 | H28 | 1.012187 |
| N19 | C20 | 1.352103 |
| N21 | C23 | 1.371432 |
| N21 | C22 | 1.351971 |
| N21 | H27 | 1.012571 |
| C22 | N24 | 1.345409 |
| C23 | C25 | 1.385590 |
| N24 | C26 | 1.391384 |
| N24 | H33 | 1.012233 |
| C25 | C26 | 1.414391 |
Solvation input
| CPCM Dielectric | -0.07226134Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2313.94859928 | Eh |
| Nuclear Repulsion | 2886.66081069 | Eh |
| Electronic Energy | -5200.60940997 | Eh |
| One Electron Energy | -8918.87613129 | Eh |
| Two Electron Energy | 3718.26672132 | Eh |
| Potential Energy | -4621.40061236 | Eh |
| Kinetic Energy | 2307.45201308 | Eh |
| Virial Ratio | 2.00281548 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.90172 | -7.44658 | 0.45514 |
| y | 3.51030 | -3.57478 | -0.06448 |
| z | -1.79986 | 1.34456 | -0.45529 |
| μ [Debye] | 1.64454 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2313.94859928 | Eh |
| Final Single Point Energy | -2314.01176288 | |
| CPCM Dielectric | -0.07226134 | Eh |
| Nuclear Repulsion | 2886.66081069 | Eh |
Report data
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