/CRN_E ts726

Title:	/CRN_E ts726
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335992
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	CH4O2
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

7
/CRN_E ts726
H	-1.262408	0.223313	0.396038
H	-1.742561	-0.391296	-0.812866
O	-0.307380	0.404114	0.775876
O	1.655673	-0.053396	-0.051637
C	0.384688	-0.087180	-0.152983
H	1.955582	0.376031	0.777499
H	-0.683594	-0.471586	-0.931926

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O3	1.043573
O3	C5	1.258216
O4	H6	0.980724
O4	C5	1.275467
C5	H7	1.376861

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-500331.06400708266	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-500331.06400708	Eh
Nuclear Repulsion	NaN

Report data

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