supporting_material

Title:	supporting_material
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/275455
Program:	Orca 4.2.1 - RELEASE
Author:	Khatun, Maya
Formula:	C3H9Au3S3
Calculation type:	Geometry optimization
Method:	RHF RI-SCS-MP2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

18
supporting_material
Au	-1.116480	1.593489	0.302363
Au	-1.714278	0.116810	-2.200815
Au	-1.570423	-1.337334	0.381521
S	-2.097473	-2.130076	-1.740045
C	-0.620381	-3.035504	-2.331522
H	-0.705980	-3.146394	-3.412419
H	-0.619139	-4.018444	-1.860622
H	0.297587	-2.507231	-2.085983
S	-1.236189	2.371452	-1.888353
C	-2.838645	3.244592	-2.035779
H	-3.071975	3.339575	-3.096154
H	-2.722491	4.235155	-1.596094
H	-3.636878	2.707006	-1.529736
S	-1.012438	0.122906	2.103823
C	-2.551181	0.375435	3.063290
H	-2.423706	1.270446	3.672187
H	-2.689172	-0.490808	3.710179
H	-3.415299	0.490946	2.413465

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
Au1	Au2	2.967127
Au1	Au3	2.966826
Au1	S9	2.327830
Au1	S14	2.327810
Au2	Au3	2.967101
Au2	S9	2.325857
Au2	S4	2.325434
Au3	S14	2.325935
Au3	S4	2.325352
S4	C5	1.830695
C5	H6	1.089937
C5	H7	1.089917
C5	H8	1.087211
S9	C10	1.830839
C10	H12	1.089968
C10	H11	1.089890
C10	H13	1.087315
S14	C15	1.830868
C15	H16	1.089977
C15	H17	1.089901
C15	H18	1.087343

Electrostatic moments

Charge

Dipole moment

	NUC	ELEC	TOTAL
x	-19.53899	18.98247	-0.55652
y	2.54265	-2.47305	0.06960
z	2.57918	-2.50806	0.07111
μ [Debye]			1.43699

Frontier orbitals

All Homo/Lumo range:

Report data

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