/CRN_T c464

Title:	/CRN_T c464
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335042
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T c464
O	0.048460	2.354040	-0.294922
O	-0.145784	1.423397	0.700872
C	-0.930408	0.383063	0.279499
C	-1.221833	-0.463946	1.473091
H	-0.377160	-0.465395	2.170263
H	-1.404327	-1.475418	1.085960
H	-2.108170	-0.079082	1.989315
C	-2.132165	0.747464	-0.525699
H	-1.848719	1.417757	-1.342978
H	-2.873704	1.239358	0.114472
H	-2.532694	-0.188171	-0.934217
O	-0.596322	-1.684236	-0.907403
O	-0.097897	-0.390515	-0.688486
C	1.294814	-0.426541	-0.527724
C	1.982982	0.234162	-1.438871
H	0.935633	2.115063	-0.615381
H	1.465251	0.738963	-2.257542
H	3.073409	0.227037	-1.419403
C	1.782596	-1.263573	0.581856
H	2.840020	-1.509912	0.437054
H	1.179115	-2.180966	0.573479
H	1.666902	-0.752548	1.546764

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	H16	0.973078
O1	O2	1.376747
O2	C3	1.369483
C3	O13	1.492813
C3	C8	1.491762
C3	C4	1.492318
C4	H7	1.095537
C4	H6	1.098294
C4	H5	1.095227
C8	H10	1.096201
C8	H9	1.094339
C8	H11	1.096688
O12	O13	1.403590
O13	C14	1.402422
C14	C19	1.472997
C14	C15	1.319202
C15	H18	1.090624
C15	H17	1.092287
C19	H21	1.098121
C19	H22	1.097989
C19	H20	1.095351

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406392.1726583024	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4063921726583E6	Eh
Nuclear Repulsion	NaN

Report data

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