/CRN_E f274

Title:	/CRN_E f274
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336572
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H4O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

9
/CRN_E f274
O	-2.043146	-0.257626	0.211424
O	0.460331	0.160819	0.140316
C	-1.677736	-0.692888	-0.923642
H	-2.586738	-1.079592	-1.433543
H	-1.230612	0.086962	0.665816
O	2.198492	0.844850	1.066123
C	1.738382	0.279768	-0.017739
H	3.151719	0.934601	0.947923
H	-0.010692	-0.276894	-0.656677

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H5	0.992686
O1	C3	1.269390
O2	H9	1.024038
O2	C7	1.293269
C3	H4	1.111675
O6	H8	0.964712
O6	C7	1.306053

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797389.1964292192	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797389.19642922	Eh
Nuclear Repulsion	NaN

Report data

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