/CRN_T c636

Title:	/CRN_T c636
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334699
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H10O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

20
/CRN_T c636
O	-0.073666	0.118113	-1.045330
O	-1.441336	0.296934	-1.106184
C	-1.881106	0.980285	-0.005338
C	-3.035349	0.597385	0.512366
H	-3.550072	-0.278337	0.113578
H	-3.507632	1.177055	1.305623
C	-1.061971	2.141489	0.413230
H	-0.878126	2.798575	-0.448116
H	-0.083598	1.822441	0.792552
H	-1.578343	2.706475	1.196852
O	3.424385	-2.493186	-0.834123
O	2.152696	-2.295860	-1.049505
C	1.598242	-1.360390	-0.437314
C	0.147067	-1.207857	-0.675878
H	-0.172684	-1.910534	-1.461236
H	-0.401595	-1.434963	0.257466
C	2.399737	-0.545948	0.462064
H	3.210409	-0.083735	-0.123873
H	2.928973	-1.232618	1.143395
H	1.803967	0.204676	0.989772

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	C14	1.394063
O1	O2	1.380652
O2	C3	1.368294
C3	C7	1.481410
C3	C4	1.321706
C4	H5	1.091266
C4	H6	1.090103
C7	H9	1.096763
C7	H10	1.095405
C7	H8	1.098853
O11	O12	1.304807
O12	C13	1.247919
C13	C14	1.478543
C13	C17	1.454163
C14	H15	1.101264
C14	H16	1.106227
C17	H20	1.094008
C17	H18	1.101885
C17	H19	1.102642

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1403212.8567077487	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40321285670775E6	Eh
Nuclear Repulsion	NaN

Report data

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