ea_20250803_xcmh4_BH6N_NH3_BH3_opt-freq_0_1

Title:	ea_20250803_xcmh4_BH6N_NH3_BH3_opt-freq_0_1
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5830
Program:	Orca 6.0.1 - RELEASE
Author:	Andrew, Wang
Formula:	H6BN
Calculation type:	Geometry optimization Minimum
Method:	DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

8
ea_20250803_xcmh4_BH6N_NH3_BH3_opt-freq_0_1
N	-6.149169	-2.357861	-0.211656
H	-6.519467	-2.704449	-1.100017
H	-5.133186	-2.475282	-0.232880
H	-6.514566	-2.958562	0.531372
B	-6.565481	-0.777263	0.036536
H	-6.078566	-0.166882	-0.905126
H	-7.788721	-0.766267	0.042364
H	-6.070863	-0.482914	1.115906

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H3	1.022966
N1	B5	1.653241
N1	H4	1.022960
N1	H2	1.022951
B5	H7	1.223303
B5	H8	1.223245
B5	H6	1.223266

Total SCF energy

	Value	Units
Total Energy	-83.09161132627038	Eh
Nuclear Repulsion	40.40590515659615	Eh
Electronic Energy	-123.49751304710480	Eh
One Electron Energy	-190.33873146684007	Eh
Two Electron Energy	66.84121841973527	Eh
Potential Energy	-165.13796927704061	Eh
Kinetic Energy	82.04635795077023	Eh
Virial Ratio	2.01273979006024

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-83.09161133	Eh
Nuclear Repulsion	40.40590516	Eh
Zero point vibrational energy	0.06920607	Eh

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