/CRN_T ts358

Title:	/CRN_T ts358
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335084
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 ts358
O	-2.287848	0.553857	-0.518296
O	-2.374194	-0.617940	0.179388
O	-1.935545	-0.382109	1.448070
C	0.320079	0.072105	0.640486
C	0.566659	-0.370834	-0.685486
C	0.560288	1.483556	1.053287
H	1.396763	1.960938	0.528805
H	0.777401	1.544610	2.130014
H	-0.337065	2.100204	0.869402
C	-0.558246	-0.716108	1.529409
H	-0.452999	-1.803324	1.370600
H	-3.110782	1.009257	-0.280258
H	-0.334202	-0.507557	2.585988
C	0.345685	-1.690398	-1.106771
H	-0.381895	-2.338138	-0.621640
H	1.208488	-1.099420	0.082514
H	0.795906	-2.019961	-2.042056
C	1.323455	0.523556	-1.608916
H	2.174234	1.014562	-1.123002
H	0.627783	1.306538	-1.941331
H	1.676036	-0.023394	-2.490207

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	H12	0.970192
O1	O2	1.366502
O2	O3	1.362932
O3	C10	1.419551
C4	C10	1.477471
C4	C5	1.419576
C4	C6	1.490066
C5	C14	1.402698
C5	C18	1.491776
C5	H16	1.237985
C6	H8	1.100094
C6	H7	1.096661
C6	H9	1.104224
C10	H11	1.103782
C10	H13	1.100022
C14	H17	1.089067
C14	H15	1.088252
C18	H19	1.095912
C18	H21	1.095510
C18	H20	1.098872

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208974.799279668	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20897479927967E6	Eh
Nuclear Repulsion	NaN

Report data

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