/CRN_T ts218

Title:	/CRN_T ts218
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334915
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 ts218
O	-1.208407	0.255288	1.400716
O	-2.415508	0.247582	-0.239510
O	-3.177505	-0.672500	-0.260674
C	-0.194504	0.516503	0.626160
C	0.069719	-0.480573	-0.388006
C	-0.070145	1.974697	0.227243
H	-0.931311	2.236950	-0.400389
H	0.858611	2.248730	-0.289498
H	-0.147447	2.559131	1.152042
C	1.194562	0.077911	1.323479
H	1.206639	-0.970097	1.644851
H	1.136153	0.695395	2.229103
H	2.108169	0.332300	0.770845
C	-0.493147	-1.804031	-0.173849
H	-0.721960	-1.931176	0.892768
H	0.098664	-2.617087	-0.611488
H	-1.507939	-1.785264	-0.625952
C	0.913201	-0.251841	-1.567235
H	1.398856	0.728462	-1.578273
H	0.232199	-0.305111	-2.432517
H	1.651098	-1.055267	-1.699816

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	C4	1.302370
O2	O3	1.194839
C4	C5	1.446550
C4	C6	1.516882
C4	C10	1.614968
C5	C18	1.467773
C5	C14	1.454037
C6	H7	1.097409
C6	H9	1.096719
C6	H8	1.097590
C10	H13	1.097632
C10	H12	1.097658
C10	H11	1.096242
C14	H15	1.098268
C14	H17	1.111104
C14	H16	1.096735
C18	H21	1.098892
C18	H20	1.102413
C18	H19	1.094064

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209112.7572907389	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20911275729074E6	Eh
Nuclear Repulsion	NaN

Report data

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