/CRN_E f737

Title:	/CRN_E f737
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336487
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 f737
O	-1.074238	-0.196800	0.741630
O	-1.122178	-1.627021	0.706129
O	0.518260	1.215566	-1.549982
C	0.361013	-0.231242	0.996080
C	-0.131253	-1.064122	-0.115737
H	0.564629	-0.656458	1.984594
H	0.367489	0.252266	-1.575391
H	0.819624	0.718174	0.697040
H	-0.303344	1.589636	-1.884362

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	C4	1.458039
O1	O2	1.431464
O1	C5	1.541605
O2	C5	1.405081
O3	H7	0.975359
O3	H9	0.962690
C4	H8	1.095965
C4	H6	1.095183
C4	C5	1.473822

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797089.5631154412	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797089.56311544	Eh
Nuclear Repulsion	NaN

Report data

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