/CRN_E f1191

Title:	/CRN_E f1191
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335848
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	CH4O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

8
/CRN_E f1191
O	-1.780428	0.087711	0.210862
H	-0.957856	0.140472	0.750736
H	-2.181709	-0.752852	0.452973
O	1.333308	0.136304	-0.120987
O	0.727340	0.080379	1.134072
C	0.823132	0.085292	-1.307067
H	2.305352	0.225561	-0.027400
H	-0.269140	-0.002868	-1.093188

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	H2	0.985328
O1	H3	0.962388
O4	O5	1.394811
O4	H7	0.980609
O4	C6	1.292156
C6	H8	1.116501

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-697224.3877672018	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-697224.3877672	Eh
Nuclear Repulsion	NaN

Report data

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