/CRN_T c634

Title:	/CRN_T c634
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335215
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 c634
O	-1.243165	0.936572	-2.253782
O	-0.838025	0.064016	-1.225483
C	-1.283456	0.506024	0.041444
C	-1.826807	-0.420666	0.800401
H	-1.926005	-1.447070	0.441602
H	-2.191134	-0.167929	1.796764
C	-1.070114	1.943696	0.280406
H	-1.479699	2.485266	-0.581350
H	0.000867	2.184582	0.354854
H	-1.560955	2.248886	1.210384
O	1.092043	-3.002805	0.581268
O	0.730556	-2.197156	-0.369689
C	1.086201	-1.001045	-0.288201
C	0.565631	-0.124511	-1.364829
H	0.665274	-0.576923	-2.358407
H	1.034783	0.868250	-1.371767
C	1.909067	-0.607491	0.845152
H	2.784162	-1.277490	0.878938
H	1.356042	-0.862822	1.764936
H	2.194734	0.448615	0.817360

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	1.408152
O2	C14	1.423098
O2	C3	1.413818
C3	C4	1.315295
C3	C7	1.472929
C4	H5	1.091825
C4	H6	1.090573
C7	H9	1.100259
C7	H8	1.097123
C7	H10	1.094954
O11	O12	1.297714
O12	C13	1.250522
C13	C14	1.482711
C13	C17	1.454814
C14	H16	1.098055
C14	H15	1.096268
C17	H19	1.103192
C17	H20	1.094412
C17	H18	1.102648

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1403034.872428996	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.403034872429E6	Eh
Nuclear Repulsion	NaN

Report data

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