/CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT AgMe

Title:	/CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT AgMe
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292006
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	CH3Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

5
/CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT AgMe
Ag	-1.515488	1.317831	0.243621
C	-3.603438	1.317843	0.243602
H	-3.955263	1.801193	1.152656
H	-3.955295	1.863417	-0.629506
H	-3.955269	0.288899	0.207669

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Ag1	C2	2.087950
C2	H5	1.088027
C2	H3	1.088020
C2	H4	1.088013

Total SCF energy

	Value	Units
Total Energy	-185.70567517	Eh
Nuclear Repulsion	49.92777180	Eh
Electronic Energy	-235.63344697	Eh
One Electron Energy	-414.05856431	Eh
Two Electron Energy	178.42511734	Eh
Potential Energy	-281.78829041	Eh
Kinetic Energy	96.08261524	Eh
Virial Ratio	2.93277082
DLPNO-CCSD(T) CCSD Energy	-186.55724889	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-186.58197338
T1 diagnostic	0.018026093

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.53263	24.92532	1.39269
y	0.00010	-0.00011	-0.00002
z	-0.00018	0.00021	0.00003
μ [Debye]			3.53993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-185.70567517	Eh
Final Single Point Energy	-186.58197338
Nuclear Repulsion	49.9277718	Eh
DLPNO-CCSD(T) CCSD Energy	-186.55724889	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-186.58197338

Report data

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