ea_20250717_8672w_BH6P_PH3_BH3

Title:	ea_20250717_8672w_BH6P_PH3_BH3
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5844
Program:	Orca 6.0.1 - RELEASE
Author:	Andrew, Wang
Formula:	H6BP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

8
ea_20250717_8672w_BH6P_PH3_BH3
P	-6.143344	-2.380624	-0.215175
H	-6.582636	-3.010417	-1.407497
H	-4.764950	-2.709502	-0.270796
H	-6.575902	-3.343839	0.731565
B	-6.634410	-0.516006	0.077423
H	-6.135946	0.063162	-0.872727
H	-7.853509	-0.538320	0.077896
H	-6.129324	-0.253934	1.155812

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	H3	1.418176
P1	H4	1.418170
P1	H2	1.418185
P1	B5	1.950272
B5	H7	1.219303
B5	H8	1.219310
B5	H6	1.219298

Total SCF energy

	Value	Units
Total Energy	-369.17112073201764	Eh
Nuclear Repulsion	71.15068043421682	Eh
Electronic Energy	-440.32180342467439	Eh
One Electron Energy	-648.04664276488586	Eh
Two Electron Energy	207.72483934021145	Eh
Potential Energy	-739.93875874641367	Eh
Kinetic Energy	370.76763801439603	Eh
Virial Ratio	1.99569402202703

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-369.17112073	Eh
Nuclear Repulsion	71.15068043	Eh
Zero point vibrational energy	0.05614903	Eh

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