/CRN_E ts1068

Title:	/CRN_E ts1068
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336147
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 ts1068
O	0.142835	-0.419482	-0.788255
O	-0.108015	0.971857	0.900607
O	-1.122593	0.025484	0.717779
C	-0.325187	-1.192841	0.407984
C	0.811689	0.622976	-0.152579
H	-0.974423	0.071626	-0.501594
H	1.759585	0.280603	0.282360
H	-1.114797	-1.831662	-0.025926
H	0.930905	1.471440	-0.840376

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	1.392181
O1	C4	1.499373
O1	H6	1.253646
O2	C5	1.441101
O2	O3	1.399435
O3	H6	1.229208
O3	C4	1.488672
C4	H8	1.104470
C5	H9	1.098712
C5	H7	1.097679

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797026.88753983	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797026.88753983	Eh
Nuclear Repulsion	NaN

Report data

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