/CRN_T c37

Title:	/CRN_T c37
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334971
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 c37
O	-1.494080	0.009447	1.833983
O	-1.600483	0.079730	0.439991
O	-1.802440	1.387320	0.150452
C	0.804146	0.433945	0.224772
C	-0.347523	-0.454880	-0.182058
C	1.093808	1.633903	-0.610243
H	1.377614	1.358438	-1.636009
H	1.917258	2.213868	-0.175534
H	0.190071	2.255733	-0.659113
C	1.525386	0.150160	1.299595
H	1.329646	-0.716855	1.931677
H	-1.471030	0.988231	1.953765
H	2.355974	0.797919	1.592334
C	-0.266902	-1.874993	0.298605
H	-0.181451	-1.934535	1.388113
H	0.607253	-2.356675	-0.156720
H	-1.168295	-2.422182	-0.006971
C	-0.659364	-0.393908	-1.648808
H	-0.913384	0.630132	-1.939450
H	-1.510534	-1.046627	-1.881097
H	0.214332	-0.738172	-2.217285

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	O2	1.399812
O1	H12	0.986355
O2	O3	1.354404
O2	C5	1.497552
C4	C10	1.325128
C4	C6	1.490321
C4	C5	1.510584
C5	C14	1.501418
C5	C18	1.500772
C6	H8	1.096996
C6	H7	1.099374
C6	H9	1.098090
C10	H13	1.093236
C10	H11	1.090668
C14	H15	1.094474
C14	H17	1.097862
C14	H16	1.097035
C18	H20	1.097493
C18	H19	1.094375
C18	H21	1.097738

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209180.4382075788	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20918043820758E6	Eh
Nuclear Repulsion	NaN

Report data

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