/CRN_E ts1325

Title:	/CRN_E ts1325
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337055
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 ts1325
O	-0.043321	0.439551	-1.616891
O	-0.623812	-1.632611	-0.275832
O	-0.618079	-0.767734	0.930504
C	0.098245	0.415730	0.744241
C	0.321975	0.944182	-0.452065
H	-0.032572	-1.671702	0.880841
H	-0.376549	-0.474893	-1.403725
H	0.408225	0.853645	1.692715
H	0.865888	1.893832	-0.499786

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	H7	0.996338
O1	C5	1.320951
O2	H6	1.299610
O2	O3	1.484349
O3	H6	1.078167
O3	C4	1.395851
C4	C5	1.326825
C4	H8	1.089706
C5	H9	1.095424

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797229.3954208408	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797229.39542084	Eh
Nuclear Repulsion	NaN

Report data

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