CH4_DLPNO-CCSD(T)_CBS_TQ__sp

Title:	CH4_DLPNO-CCSD(T)_CBS_TQ__sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/469166
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	CH4
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

5
CH4_DLPNO-CCSD(T)_CBS_TQ__sp
C	0.000013	-0.000003	0.000039
H	1.037913	0.266201	-0.180537
H	-0.515150	0.840312	0.457454
H	-0.043518	-0.857770	0.665555
H	-0.479403	-0.248711	-0.942936

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	1.086541
C1	H2	1.086604
C1	H3	1.086624
C1	H5	1.086691

Total SCF energy

	Value	Units
Total Energy	-40.21364776	Eh
Nuclear Repulsion	13.47724534	Eh
Electronic Energy	-53.69089311	Eh
One Electron Energy	-79.81082093	Eh
Two Electron Energy	26.11992783	Eh
Potential Energy	-80.38147972	Eh
Kinetic Energy	40.16783196	Eh
Virial Ratio	2.00114061
DLPNO-CCSD(T) CCSD Energy	-40.47551593	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-40.48262385
T1 diagnostic	0.007461293

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00015	0.00015	-0.00000
y	0.00003	-0.00004	-0.00001
z	-0.00043	0.00041	-0.00002
μ [Debye]			0.00007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-40.21364776	Eh
Final Single Point Energy	-40.49731911	Eh
Nuclear Repulsion	13.47724534	Eh
DLPNO-CCSD(T) CCSD Energy	-40.47551593	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-40.48262385

	SCF	MDCI corr.	Total
Energy with basis aug-cc-pVTZ	-40.213647763	-0.246697379	-40.460345142
Energy with basis aug-cc-pVQZ	-40.216277277	-0.266346572	-40.482623849
Extrapolated CBS energy (3/4)	-40.216984479	-0.280334626	-40.497319105

Report data

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