CH4_M06-2X_6-311++G(2d,2p)__opt

Title:	CH4_M06-2X_6-311++G(2d,2p)__opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/469742
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_M06-2X_6-311++G(2d,2p)__opt
C	-4.520133	2.792122	-0.007475
H	-3.482217	3.058281	-0.188013
H	-5.035284	3.632400	0.450011
H	-4.563650	1.934368	0.658068
H	-4.999527	2.543359	-0.950440

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	1.086546
C1	H2	1.086602
C1	H3	1.086619
C1	H5	1.086685

Total SCF energy

	Value	Units
Total Energy	-40.42712212	Eh
Nuclear Repulsion	13.47731734	Eh
Electronic Energy	-53.90443946	Eh
One Electron Energy	-79.89122427	Eh
Two Electron Energy	25.98678480	Eh
Potential Energy	-80.50793383	Eh
Kinetic Energy	40.08081171	Eh
Virial Ratio	2.00864030

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00010	0.00001	-0.00009
y	-0.00005	0.00002	-0.00004
z	-0.00033	0.00023	-0.00010
μ [Debye]			0.00036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-40.42712212	Eh
Dispersion correction	-0.00068278	Eh
Final Single Point Energy	-40.42662822	Eh
Nuclear Repulsion	13.47731734	Eh

Report data

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