/CRN_T c579

Title:	/CRN_T c579
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334734
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 c579
O	0.019703	0.606074	0.786478
O	-0.944468	1.095695	-0.067535
C	-1.803486	0.025080	-0.390076
C	-1.123281	-0.935043	-1.339719
H	-0.983291	-0.475122	-2.330368
H	-2.621089	0.524957	-0.932518
H	-1.723524	-1.849266	-1.453514
C	-2.338243	-0.649193	0.843322
H	-2.712754	0.099412	1.553674
H	-1.545661	-1.228782	1.332553
H	-3.161191	-1.326978	0.579633
O	0.123789	-1.355656	-0.867887
O	0.982458	-0.300290	-1.088091
C	1.220879	0.391714	0.104681
C	1.849260	1.679694	-0.337837
H	1.112631	2.252286	-0.914140
H	2.725226	1.479855	-0.966878
H	2.155912	2.260759	0.540226
C	2.042472	-0.420149	1.062325
H	3.048807	-0.567748	0.652225
H	1.562818	-1.396621	1.202218
H	2.113034	0.089325	2.031228

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	1.377930
O1	C14	1.397720
O2	C3	1.410022
C3	H6	1.101179
C3	C4	1.512064
C3	C8	1.503954
C4	O12	1.398115
C4	H5	1.101141
C4	H7	1.099566
C8	H11	1.098257
C8	H10	1.097021
C8	H9	1.097847
O12	O13	1.378260
O13	C14	1.399435
C14	C15	1.499858
C14	C19	1.500407
C15	H18	1.096662
C15	H17	1.096789
C15	H16	1.096635
C19	H22	1.096958
C19	H21	1.096876
C19	H20	1.096666

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406619.6116081427	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40661961160814E6	Eh
Nuclear Repulsion	NaN

Report data

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