/CRN_T ts6

Title:	/CRN_T ts6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334985
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 ts6
O	-1.661359	1.441498	-0.469914
O	-1.798753	0.266307	0.002006
O	-2.024672	0.201992	1.266317
C	0.606108	0.501093	0.180350
C	0.101551	-0.687174	-0.356420
C	0.357067	1.699599	-0.568993
H	0.221266	1.677169	-1.648623
H	1.529254	1.126079	-0.527064
H	0.514743	2.663670	-0.082008
C	0.828326	0.637839	1.638838
H	-0.188788	0.572892	2.075227
H	1.252912	1.615563	1.897311
H	1.464472	-0.153621	2.052254
C	-0.070096	-1.835330	0.548670
H	0.829650	-2.059613	1.137880
H	-0.386736	-2.740154	0.017894
H	-0.868155	-1.529873	1.263250
C	-0.128363	-0.824478	-1.817024
H	0.801483	-0.684403	-2.391949
H	-0.854807	-0.072089	-2.159923
H	-0.525102	-1.816967	-2.058080

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	1.273837
O2	O3	1.285947
C4	C5	1.398098
C4	H8	1.320319
C4	C10	1.481643
C4	C6	1.435254
C5	C18	1.484951
C5	C14	1.472043
C6	H8	1.305644
C6	H9	1.091535
C6	H7	1.088369
C10	H13	1.096359
C10	H12	1.096826
C10	H11	1.108681
C14	H16	1.095760
C14	H17	1.113924
C14	H15	1.098642
C18	H20	1.100632
C18	H21	1.095693
C18	H19	1.102168

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208896.8355066169	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20889683550662E6	Eh
Nuclear Repulsion	NaN

Report data

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