/CRN_E ts1909

Title:	/CRN_E ts1909
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336300
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H2O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

7
/CRN_E ts1909
O	-1.477997	0.143246	0.300886
C	-1.212461	0.930926	-0.552840
O	0.375492	-0.010604	-0.673746
O	1.540954	0.643627	-0.337330
C	-0.195504	-0.663910	0.475031
H	-0.524530	-1.661226	0.144181
H	1.494046	0.617939	0.643820

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	C5	1.525325
O1	C2	1.191553
O3	C5	1.439630
O3	O4	1.378222
O4	H7	0.982606
C5	H6	1.101071

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-793768.9946440362	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-793768.99464404	Eh
Nuclear Repulsion	NaN

Report data

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