geometry_CH4_MP2_def2-SVP_sp

Title:	geometry_CH4_MP2_def2-SVP_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/471686
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	CH4
Calculation type:	Single point
Method:	CCSD(T)

JOB |

Atomic coordinates [Å]

5
geometry_CH4_MP2_def2-SVP_sp
C	0.000005	-0.000000	0.000004
H	1.045325	0.268081	-0.181771
H	-0.518786	0.846164	0.460834
H	-0.043855	-0.863780	0.670405
H	-0.482738	-0.250460	-0.949512

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	1.094293
C1	H2	1.094351
C1	H3	1.094304
C1	H5	1.094236

Total SCF energy

	Value	Units
Total Energy	-40.21591651	Eh
Nuclear Repulsion	13.38264273	Eh
Electronic Energy	-53.59855925	Eh
One Electron Energy	-79.63750305	Eh
Two Electron Energy	26.03894380	Eh
Potential Energy	-80.35529488	Eh
Kinetic Energy	40.13937837	Eh
Virial Ratio	2.00190681
CCSD Energy	-40.47500908	Eh
CCSD(T) Energy	-40.48234802	Eh
T1 diagnostic	0.007752878

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment MDCI

	NUC	ELEC	TOTAL
x	-0.00005	0.00002	-0.00003
y	0.00001	-0.00002	-0.00001
z	-0.00004	0.00002	-0.00002
μ [Debye]			0.00011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-40.21591651	Eh
Final Single Point Energy	-40.48234802	Eh
Nuclear Repulsion	13.38264273	Eh
CCSD Energy	-40.47500908	Eh
CCSD(T) Energy	-40.48234802	Eh

Report data

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