/CRN_E f708

Title:	/CRN_E f708
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335542
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 f708
H	-0.775298	0.052262	-1.837422
H	-0.828547	-0.232536	1.823387
O	0.050442	-0.395580	-1.622635
O	-0.544385	0.538068	1.302008
C	0.557114	0.372106	0.658374
H	0.954067	-0.648056	0.887577
H	0.586607	0.313735	-1.211289

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	0.963609
H2	O4	0.972838
O3	H7	0.979696
O4	C5	1.286511
C5	H6	1.118407

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-500412.2859730082	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-500412.28597301	Eh
Nuclear Repulsion	NaN

Report data

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