/CRN_E ts1279

Title:	/CRN_E ts1279
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336831
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 ts1279
O	-0.746286	-1.170835	0.762880
O	-1.475942	0.012844	0.447737
O	0.720113	0.947503	0.559381
C	-0.372321	-0.716906	-0.464422
C	0.779876	0.046267	-0.574984
H	-0.323674	0.856266	0.779372
H	0.968707	0.598966	-1.496209
H	-0.810105	-1.228372	-1.329691
H	1.259632	0.654268	1.315936

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	1.360945
O1	O2	1.425766
O2	C4	1.607031
O3	H6	1.070613
O3	H9	0.974393
O3	C5	1.450028
C4	H8	1.096331
C4	C5	1.386440
C5	H7	1.090774

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797159.0785062078	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797159.07850621	Eh
Nuclear Repulsion	NaN

Report data

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