/CRN_T f159

Title:	/CRN_T f159
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335192
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 f159
O	-2.053595	1.770932	1.289419
O	-1.706989	2.122556	0.012291
O	-2.016235	1.083933	-0.810813
C	0.757393	-0.140728	-1.237458
C	0.293686	-0.940762	-0.312517
C	1.009790	0.727640	1.457494
H	2.070983	0.702697	1.174638
H	0.960986	0.954057	2.532280
H	0.564963	1.561877	0.891060
C	1.182190	0.659654	-2.167915
H	-1.196660	0.549148	-0.835891
H	2.213968	0.616406	-2.529222
H	0.510381	1.400789	-2.613523
C	-0.334449	-2.251154	-0.657696
H	-0.282233	-2.457559	-1.733041
H	-1.391773	-2.258501	-0.352196
H	0.168352	-3.068066	-0.119730
C	0.333283	-0.581297	1.141314
H	-1.199446	1.535662	1.685930
H	0.825248	-1.405884	1.681887
H	-0.709844	-0.581401	1.503690

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	H19	0.970641
O1	O2	1.369245
O2	O3	1.360834
O3	H11	0.978942
C4	C5	1.307897
C4	C10	1.298774
C5	C18	1.498135
C5	C14	1.493596
C6	H7	1.098527
C6	H8	1.099459
C6	H9	1.102121
C6	C18	1.506966
C10	H12	1.094065
C10	H13	1.095068
C14	H16	1.100599
C14	H15	1.096218
C14	H17	1.099801
C18	H20	1.101904
C18	H21	1.104278

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209231.825898585	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20923182589858E6	Eh
Nuclear Repulsion	NaN

Report data

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