RSX-r2SCAN-QIDH_He

Title:	RSX-r2SCAN-QIDH_He
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499709
Program:	Orca 6.1.0 - RELEASE
Author:	Maiz Pastor, Pablo
Formula:	He16
Calculation type:	Single point
Method:	DFT ( WR2SCAN )

JOB |

Atomic coordinates [Å]

16
RSX-r2SCAN-QIDH_He
He	25.629150	0.000000	0.000000
He	23.678250	9.807850	0.000000
He	18.122550	18.122550	0.000000
He	9.807850	23.678250	0.000000
He	0.000000	25.629150	0.000000
He	-9.807850	23.678250	0.000000
He	-18.122550	18.122550	0.000000
He	-23.678250	9.807850	0.000000
He	-25.629150	0.000000	0.000000
He	-23.678250	-9.807850	0.000000
He	-18.122550	-18.122550	0.000000
He	-9.807850	-23.678250	0.000000
He	-0.000000	-25.629150	0.000000
He	9.807850	-23.678250	0.000000
He	18.122550	-18.122550	0.000000
He	23.678250	-9.807850	0.000000

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance

Total SCF energy

	Value	Units
Total Energy	-46.18204998486686	Eh
Nuclear Repulsion	9.75075767611033	Eh
Electronic Energy	-55.93280766097720	Eh
One Electron Energy	-81.66395796760023	Eh
Two Electron Energy	25.73115030662303	Eh
Potential Energy	-91.97949923681250	Eh
Kinetic Energy	45.79744925194564	Eh
Virial Ratio	2.00839786361912
MP2 Energy	-46.38232374	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.000000000	0.000000001	0.000000001
y	-0.000000000	-0.000000004	-0.000000004
z	0.000000000	-0.000000000	-0.000000000
μ [Debye]			0.000000010

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-46.18204998	Eh
Final Single Point Energy	-46.38232374	Eh
Nuclear Repulsion	9.75075768	Eh
<S^2>	0	(expected value: 0)
MP2 Energy	-46.38232374	Eh

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