/Gas-phase/CCSDT-F12 H2CO_+_CO

Title:	/Gas-phase/CCSDT-F12 H2CO_+_CO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/477122
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 H2CO_+_CO
C	-0.815177	0.231302	-0.184819
O	0.306429	0.132935	-0.623488
H	-1.319234	1.220573	-0.051365
H	-1.419075	-0.660728	0.115366
O	-0.692897	0.610398	4.100079
C	-1.027532	0.529217	3.017904

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	O2	1.208349
C1	H4	1.118267
C1	H3	1.118276
O5	C6	1.135638

Total SCF energy

	Value	Units
Total Energy	-226.69292631	Eh
Nuclear Repulsion	82.81350403	Eh
Electronic Energy	-309.50643034	Eh
One Electron Energy	-473.49521849	Eh
Two Electron Energy	163.98878815	Eh
Potential Energy	-452.89263069	Eh
Kinetic Energy	226.19970437	Eh
Virial Ratio	2.00218047
T1 diagnostic	0.017262293

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment MDCI

	NUC	ELEC	TOTAL
x	-1.55418	0.75536	-0.79882
y	-0.17285	0.25888	0.08603
z	-2.83481	3.32422	0.48940
μ [Debye]			2.39123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-226.69292631	Eh
Final Single Point Energy	-227.56653442	Eh
Nuclear Repulsion	82.81350403	Eh

Report data

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