/Gas-phase/CCSDT-F12 TS1

Title:	/Gas-phase/CCSDT-F12 TS1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/477123
Program:	Orca 5.0.3 - RELEASE
Author:	Mates Torres, Eric
Formula:	C2H2O2
Calculation type:	Geometry optimization
Method:	CCSD(T)-F12

JOB |

Atomic coordinates [Å]

6
/Gas-phase/CCSDT-F12 TS1
C	-0.115702	-0.043484	-0.552870
C	-0.055334	0.086386	0.930570
H	-0.745803	-0.939486	-0.804169
H	-0.651438	0.854305	-0.965109
O	0.355899	0.160962	2.003785
O	1.212377	-0.118684	-0.612207

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	C2	1.490337
C1	H4	1.123823
C1	H3	1.123832
C1	O6	1.331529
C2	O5	1.151722

Total SCF energy

	Value	Units
Total Energy	-226.59807660	Eh
Nuclear Repulsion	104.08093293	Eh
Electronic Energy	-330.67900953	Eh
One Electron Energy	-515.69347071	Eh
Two Electron Energy	185.01446118	Eh
Potential Energy	-452.72123179	Eh
Kinetic Energy	226.12315519	Eh
Virial Ratio	2.00210028
T1 diagnostic	0.023564607

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment MDCI

	NUC	ELEC	TOTAL
x	-1.99794	0.65446	-1.34348
y	-0.11561	0.22023	0.10462
z	-2.46089	2.83918	0.37829
μ [Debye]			3.55760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-226.5980766	Eh
Final Single Point Energy	-227.50282919	Eh
Nuclear Repulsion	104.08093293	Eh

Report data

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