GENERAL INFO
| Title: | /Principal_dataset/3a 3a-f_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328899 |
| 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 | 1.665757 |
| S2 | C20 | 1.665533 |
| Cl3 | C11 | 1.735566 |
| N4 | C23 | 1.326582 |
| N4 | H29 | 1.008131 |
| N4 | H30 | 1.023314 |
| N5 | C17 | 1.331478 |
| N5 | H31 | 1.018032 |
| N5 | H32 | 1.008926 |
| O6 | C26 | 1.242297 |
| O7 | C16 | 1.241584 |
| C8 | C12 | 1.521371 |
| C8 | C15 | 1.511234 |
| C8 | H35 | 1.095174 |
| C8 | C25 | 1.506682 |
| C9 | C10 | 1.387993 |
| C9 | H36 | 1.083321 |
| C9 | C11 | 1.382208 |
| C10 | C12 | 1.388515 |
| C10 | H37 | 1.083378 |
| C11 | C13 | 1.385925 |
| C12 | C14 | 1.392970 |
| C13 | C14 | 1.383407 |
| C13 | H38 | 1.083347 |
| C14 | H39 | 1.084748 |
| C15 | C16 | 1.411614 |
| C15 | C17 | 1.386781 |
| C16 | N18 | 1.392114 |
| C17 | N19 | 1.369583 |
| N18 | H34 | 1.012194 |
| N18 | C20 | 1.343898 |
| N19 | C20 | 1.352039 |
| N19 | H28 | 1.012094 |
| N21 | C23 | 1.371586 |
| N21 | C22 | 1.351585 |
| N21 | H27 | 1.012615 |
| C22 | N24 | 1.345294 |
| C23 | C25 | 1.385875 |
| N24 | C26 | 1.391037 |
| N24 | H33 | 1.012252 |
| C25 | C26 | 1.413210 |
Solvation input
| CPCM Dielectric | -0.07052504Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| Cl | 2.3800 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2313.95479750 | Eh |
| Nuclear Repulsion | 2781.74771140 | Eh |
| Electronic Energy | -5095.70250890 | Eh |
| One Electron Energy | -8708.31442155 | Eh |
| Two Electron Energy | 3612.61191264 | Eh |
| Potential Energy | -4621.39872800 | Eh |
| Kinetic Energy | 2307.44393050 | Eh |
| Virial Ratio | 2.00282168 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.23139 | 1.77228 | -0.45910 |
| y | -8.23501 | 7.25102 | -0.98399 |
| z | -1.66945 | 1.49318 | -0.17626 |
| μ [Debye] | 2.79607 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2313.9547975 | Eh |
| Final Single Point Energy | -2314.01422923 | |
| CPCM Dielectric | -0.07052504 | Eh |
| Nuclear Repulsion | 2781.7477114 | Eh |
Report data
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