/CRN_E ts1607

Title:	/CRN_E ts1607
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336818
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 ts1607
H	-1.315812	0.630871	0.397645
H	-1.372027	0.024507	-0.108318
O	0.774768	-0.378392	0.203775
O	0.355892	-1.381383	-0.643739
C	0.400584	0.868112	0.058352
H	0.990680	-0.697390	1.111366
H	0.165915	0.933674	-1.019081

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O3	O4	1.378306
O3	C5	1.309556
O3	H6	0.985951
C5	H7	1.104640

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-499828.20957420283	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-499828.2095742	Eh
Nuclear Repulsion	NaN

Report data

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