/CRN_T ts181

Title:	/CRN_T ts181
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335255
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 ts181
O	-2.004608	0.516465	-1.748045
O	-2.094416	0.328890	-0.440120
O	-2.068614	-1.058989	-0.262515
C	0.657097	0.586223	-0.095662
C	0.419815	-0.693281	0.374056
C	0.934418	1.680274	0.865968
H	0.457211	1.524119	1.840149
H	0.610674	2.644170	0.454028
H	2.022895	1.745463	1.027705
C	0.652606	0.933812	-1.501376
H	-0.478377	0.911964	-1.795607
H	1.130396	0.184117	-2.143856
H	1.069209	1.928249	-1.695864
C	-0.209769	-1.570039	-0.491356
H	-0.207974	-1.369309	-1.564910
H	-2.474162	-1.300630	-1.125274
H	-0.398122	-2.604000	-0.189483
C	0.485803	-1.024372	1.830026
H	1.398194	-0.638586	2.304517
H	0.475361	-2.111844	1.980580
H	-0.377638	-0.612696	2.377040

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	1.324355
O2	O3	1.399434
O3	H16	0.983470
C4	C10	1.448057
C4	C6	1.482763
C4	C5	1.383499
C5	C14	1.383481
C5	C18	1.494598
C6	H7	1.095966
C6	H9	1.102357
C6	H8	1.097087
C10	H13	1.095578
C10	H12	1.096862
C10	H11	1.168833
C14	H17	1.093471
C14	H15	1.092159
C18	H19	1.098376
C18	H20	1.097894
C18	H21	1.101922

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209073.5484667695	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20907354846677E6	Eh
Nuclear Repulsion	NaN

Report data

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