/CRN_E ts1612

Title:	/CRN_E ts1612
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336594
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 ts1612
H	-0.999639	-0.536052	-0.053906
H	-1.373421	-0.393234	0.809729
O	0.784413	-0.246109	0.420995
O	0.146105	-0.480599	-0.774963
C	0.468147	0.905206	-0.427027
H	-0.442188	-0.329371	0.992534
H	1.416583	1.080161	-0.967361

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	1.375769
O3	C5	1.464477
O4	C5	1.464659
C5	H7	1.105486

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-499797.75462571305	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-499797.75462571	Eh
Nuclear Repulsion	NaN

Report data

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