CH4_B3LYP_def2-QZVP__opt

Title:	CH4_B3LYP_def2-QZVP__opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/469706
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	CH4
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

5
CH4_B3LYP_def2-QZVP__opt
C	-4.520120	2.792100	-0.007446
H	-3.482220	3.058303	-0.188022
H	-5.035283	3.632414	0.449969
H	-4.563651	1.934332	0.658070
H	-4.999536	2.543391	-0.950421

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H4	1.086542
C1	H2	1.086604
C1	H3	1.086623
C1	H5	1.086691

Total SCF energy

	Value	Units
Total Energy	-40.42706806	Eh
Nuclear Repulsion	13.40833246	Eh
Electronic Energy	-53.83540052	Eh
One Electron Energy	-79.76179474	Eh
Two Electron Energy	25.92639422	Eh
Potential Energy	-80.47827297	Eh
Kinetic Energy	40.05120491	Eh
Virial Ratio	2.00938457

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00015	0.00006	-0.00009
y	0.00003	-0.00007	-0.00004
z	-0.00043	0.00034	-0.00009
μ [Debye]			0.00034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-40.42706806	Eh
Dispersion correction	-0.00068278	Eh
Final Single Point Energy	-40.42662821	Eh
Nuclear Repulsion	13.40833246	Eh

Report data

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