ea_20250717_izr3b_AsH6B_AsH3_BH3

Title:	ea_20250717_izr3b_AsH6B_AsH3_BH3
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5840
Program:	Orca 6.0.1 - RELEASE
Author:	Andrew, Wang
Formula:	H6AsB
Calculation type:	Geometry optimization Minimum
Method:	DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

8
ea_20250717_izr3b_AsH6B_AsH3_BH3
As	-6.134058	-2.416041	-0.220607
H	-6.593181	-3.108727	-1.488217
H	-4.666534	-2.789928	-0.283916
H	-6.585433	-3.462470	0.778712
B	-6.662231	-0.410428	0.094022
H	-6.153162	0.139952	-0.864715
H	-7.878113	-0.463669	0.089178
H	-6.147308	-0.178168	1.172042

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	1.515726
As1	H4	1.515715
As1	H2	1.515732
As1	B5	2.097723
B5	H6	1.217065
B5	H7	1.217057
B5	H8	1.217053

Total SCF energy

	Value	Units
Total Energy	-2263.21829519116272	Eh
Nuclear Repulsion	140.32642480886341	Eh
Electronic Energy	-2403.54471387359081	Eh
One Electron Energy	-3426.16197099762530	Eh
Two Electron Energy	1022.61725712403450	Eh
Potential Energy	-4527.09440886253469	Eh
Kinetic Energy	2263.87611367137242	Eh
Virial Ratio	1.99970942823406

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2263.21829519	Eh
Nuclear Repulsion	140.32642481	Eh
Zero point vibrational energy	0.05328855	Eh

Report data

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