/CRN_T c335

Title:	/CRN_T c335
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334959
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T c335
O	-2.300347	-1.030080	-1.251396
O	-1.482492	0.034029	-0.816704
O	-2.271756	0.842969	-0.069607
C	0.788599	0.396277	-0.138680
C	-0.387098	-0.506807	-0.058236
C	0.627996	1.707740	-0.851003
H	0.036257	1.611683	-1.768389
H	1.614748	2.111927	-1.117224
H	0.108515	2.427360	-0.203886
C	1.686618	0.467700	1.059723
H	1.878220	-0.518580	1.500854
H	1.251477	1.114338	1.835418
H	2.658653	0.892010	0.771913
C	-0.857603	-1.240794	1.139441
H	-1.574571	-0.598243	1.666729
H	-0.016262	-1.464528	1.802909
H	-1.343765	-2.182420	0.854910
C	0.744424	-0.870714	-0.934569
H	0.581991	-0.789803	-2.011995
H	-3.100778	-0.684862	-0.790086
H	1.357173	-1.719201	-0.620120

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	H20	0.986241
O1	O2	1.410734
O2	O3	1.354798
O2	C5	1.437938
C4	C10	1.499236
C4	C18	1.496882
C4	C6	1.501044
C4	C5	1.484686
C5	C14	1.481399
C5	C18	1.476729
C6	H9	1.098396
C6	H8	1.099054
C6	H7	1.095892
C10	H13	1.098966
C10	H12	1.099632
C10	H11	1.097294
C14	H15	1.097702
C14	H17	1.097255
C14	H16	1.094578
C18	H21	1.092827
C18	H19	1.092601

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209151.056670782	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20915105667078E6	Eh
Nuclear Repulsion	NaN

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