/CRN_T ts336

Title:	/CRN_T ts336
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335111
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 ts336
O	-2.552373	-0.289512	-1.322655
O	-2.137624	0.602063	-0.343117
O	-2.830444	0.544590	0.641008
C	0.779330	0.317043	-0.185163
C	-0.403943	-0.569015	-0.071457
C	0.586429	1.591555	-0.957484
H	-0.126089	1.451791	-1.782043
H	1.541387	1.936582	-1.380261
H	0.192455	2.385235	-0.306815
C	1.706596	0.422917	0.985962
H	1.857560	-0.548277	1.476426
H	1.314595	1.126369	1.735444
H	2.691612	0.790588	0.664782
C	-0.883088	-1.261616	1.117641
H	-1.891763	-0.813660	1.373180
H	-0.267884	-1.107218	2.014516
H	-1.065135	-2.331676	0.956304
C	0.765615	-0.944599	-0.961621
H	0.635973	-0.898855	-2.047168
H	-1.278447	-0.613688	-0.998002
H	1.365239	-1.790617	-0.609476

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	1.387955
O2	O3	1.204908
C4	C10	1.497520
C4	C18	1.481491
C4	C6	1.502688
C4	C5	1.482620
C5	C14	1.457131
C5	H20	1.274848
C5	C18	1.517011
C6	H9	1.099324
C6	H8	1.099877
C6	H7	1.098688
C10	H13	1.099361
C10	H12	1.100106
C10	H11	1.098437
C14	H16	1.098500
C14	H15	1.132868
C14	H17	1.097360
C18	H21	1.095126
C18	H19	1.094218

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208815.3799284566	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20881537992846E6	Eh
Nuclear Repulsion	NaN

Report data

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