ea_20250717_zwa7d_AlAsH6_AsH3_AlH3

Title:	ea_20250717_zwa7d_AlAsH6_AsH3_AlH3
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5833
Program:	Orca 6.0.1 - RELEASE
Author:	Andrew, Wang
Formula:	H6AlAs
Calculation type:	Geometry optimization Minimum
Method:	DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

8
ea_20250717_zwa7d_AlAsH6_AsH3_AlH3
As	-6.069693	-2.660483	-0.258718
H	-6.517494	-3.376748	-1.518519
H	-4.608315	-3.060889	-0.327704
H	-6.507524	-3.727386	0.726491
Al	-6.746812	-0.089274	0.144420
H	-6.026013	0.484587	-1.158383
H	-8.325401	-0.319951	0.112549
H	-6.018768	0.060664	1.556364

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
As1	H3	1.516809
As1	H4	1.516778
As1	H2	1.516793
As1	Al5	2.689261
Al5	H7	1.595673
Al5	H8	1.595655
Al5	H6	1.595670

Total SCF energy

	Value	Units
Total Energy	-2480.28750308149301	Eh
Nuclear Repulsion	240.89694178559353	Eh
Electronic Energy	-2721.18444531414025	Eh
One Electron Energy	-3930.08535556006473	Eh
Two Electron Energy	1208.90091024592425	Eh
Potential Energy	-4963.88664646985490	Eh
Kinetic Energy	2483.59914338836234	Eh
Virial Ratio	1.99866659629204

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2480.28750308	Eh
Nuclear Repulsion	240.89694179	Eh
Zero point vibrational energy	0.04380103	Eh

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