CH_F12_RI-CCSD(T)_cc-pVTZ-F12__opt

Title:	CH_F12_RI-CCSD(T)_cc-pVTZ-F12__opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/469814
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	CH
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO


Multiplicity	2
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H2	1.120554

Total SCF energy

	Value	Units
Total Energy	-38.38203007	Eh
Nuclear Repulsion	2.93244759	Eh
Electronic Energy	-41.31447765	Eh
One Electron Energy	-56.82394810	Eh
Two Electron Energy	15.50947045	Eh
Potential Energy	-76.59516555	Eh
Kinetic Energy	38.21313548	Eh
Virial Ratio	2.00441980

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21789	0.07940	-0.13849
y	0.37883	-0.13805	0.24079
z	-0.86584	0.31556	-0.55028
μ [Debye]			1.56681

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-38.38203007	Eh
Dispersion correction	-0.00013892	Eh
Final Single Point Energy	-38.38271247	Eh
Nuclear Repulsion	2.93244759	Eh
<S^2>	0.753	(expected value: 0.75)

Report data

Creative Commons License

This HTML file

Creative Commons License