/CRN_T f320

Title:	/CRN_T f320
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335023
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 f320
O	-1.287661	-2.890808	-1.804064
O	-2.118912	-2.069629	-1.953926
O	-1.467486	-0.484730	-0.201768
C	-0.227771	0.150585	-0.400324
C	-0.348821	-1.071917	0.390895
C	1.329764	1.855445	0.598623
H	1.783112	1.108982	1.267013
H	1.380583	2.829379	1.103442
H	1.959962	1.921279	-0.299306
C	0.304323	0.054733	-1.794777
H	0.188527	-0.962492	-2.188118
H	1.369924	0.318281	-1.828056
H	-0.241289	0.745456	-2.453089
C	-0.094946	1.490754	0.260811
H	-0.720481	1.493997	1.163427
H	-0.026298	-1.996996	-0.118094
H	-0.534416	2.245192	-0.411000
C	-0.316196	-1.158522	1.877031
H	0.683394	-1.455088	2.222984
H	-1.031541	-1.918377	2.220503
H	-0.583772	-0.205523	2.347794

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	1.178037
O3	C4	1.407104
O3	C5	1.395511
C4	C10	1.495598
C4	C14	1.500265
C4	C5	1.461229
C5	C18	1.489014
C5	H16	1.104021
C6	H7	1.099762
C6	H8	1.098168
C6	H9	1.098981
C6	C14	1.508945
C10	H12	1.098213
C10	H11	1.096755
C10	H13	1.099166
C14	H15	1.098190
C14	H17	1.101653
C18	H20	1.098668
C18	H21	1.096094
C18	H19	1.098551

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209306.4920879651	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20930649208797E6	Eh
Nuclear Repulsion	NaN

Report data

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