/CRN_T f354

Title:	/CRN_T f354
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334697
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 f354
O	-2.738999	0.252835	1.625501
O	-3.483216	0.016872	0.750449
O	-1.175827	1.210957	-0.466132
C	0.076309	0.756498	-0.032505
C	0.184157	-0.725374	0.243021
C	0.737591	1.656354	0.963539
H	1.828786	1.535732	0.958432
H	0.373110	1.437506	1.977454
H	0.502667	2.703293	0.733502
C	-0.128189	1.247692	-1.387159
H	-0.139398	-0.854184	1.289899
H	-0.206098	0.543480	-2.223326
H	0.234936	2.247483	-1.655771
C	-0.739389	-1.551769	-0.618780
H	-1.768526	-1.174491	-0.569381
H	-0.735971	-2.597360	-0.281700
H	-0.419102	-1.552572	-1.671366
C	1.617745	-1.191191	0.120068
H	1.994573	-1.016912	-0.899437
H	1.695701	-2.268406	0.322984
H	2.289141	-0.676441	0.820708

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	1.172712
O3	C4	1.400860
O3	C10	1.395416
C4	C5	1.511121
C4	C6	1.496376
C4	C10	1.455396
C5	C18	1.512375
C5	H11	1.103283
C5	C14	1.509492
C6	H8	1.099439
C6	H7	1.097854
C6	H9	1.097355
C10	H12	1.095974
C10	H13	1.097084
C14	H15	1.097225
C14	H17	1.100237
C14	H16	1.098588
C18	H19	1.100801
C18	H21	1.098470
C18	H20	1.098930

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209295.0269317064	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20929502693171E6	Eh
Nuclear Repulsion	NaN

Report data

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