/CRN_E c1407

Title:	/CRN_E c1407
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336129
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 c1407
O	-1.051014	0.227984	-0.234559
H	-1.250002	-0.603829	0.236604
H	-1.382915	0.948099	0.326740
O	1.179298	0.107243	0.661295
C	0.600776	0.505239	-0.496847
H	1.232639	-0.858519	0.735495
H	0.671217	-0.326216	-1.228728

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	H3	0.971483
O1	H2	0.976475
O4	C5	1.354393
O4	H6	0.970076
C5	H7	1.109923
C5	O1	1.695310

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-500372.6891930956	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-500372.6891931	Eh
Nuclear Repulsion	NaN

Report data

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