Title: | Au40(MET)24_nanoclusters |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320237 |
Program: | Orca 5.0.2 - RELEASE |
Author: | L, Bruce |
Formula: | C10H8 |
Calculation type: | Geometry optimization Minimum |
Method: | DFT ( B3LYP D3 ) |
Multiplicity | |
Charge |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C4 | 1.399705 |
C1 | C2 | 1.399686 |
C1 | H8 | 1.095313 |
C2 | C3 | 1.399671 |
C2 | H9 | 1.094066 |
C3 | C5 | 1.393570 |
C3 | H10 | 1.096092 |
C4 | C6 | 1.399730 |
C4 | H11 | 1.094062 |
C5 | C7 | 1.500775 |
C5 | C13 | 1.408792 |
C6 | C7 | 1.393587 |
C6 | H12 | 1.096094 |
C7 | C17 | 1.409001 |
C13 | C15 | 1.407530 |
C13 | H14 | 1.089980 |
C15 | C17 | 1.407291 |
C15 | H16 | 1.091529 |
C17 | H18 | 1.090070 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.48947 | 0.30903 | -0.18044 |
y | -1.03760 | 0.65536 | -0.38224 |
z | -0.00020 | 0.00011 | -0.00008 |
μ [Debye] | 1.07440 |