/CRN_E f697

Title:	/CRN_E f697
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336249
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 f697
H	-1.002453	0.153275	0.477557
H	-2.479430	0.055694	0.048404
O	0.815785	0.375963	0.950241
O	-1.585469	-0.139783	-0.241976
C	1.272048	-0.021483	-0.081614
H	2.372596	-0.083269	-0.239373
H	0.606924	-0.340396	-0.913238

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	O4	0.971349
H2	O4	0.960051
O3	C5	1.196187
C5	H7	1.111618
C5	H6	1.113513

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-500636.00550633395	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-500636.00550633	Eh
Nuclear Repulsion	NaN

Report data

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