/CRN_T f430

Title:	/CRN_T f430
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334818
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 f430
O	-1.235805	-2.094069	1.090717
O	-2.261551	-1.190333	0.999496
C	-2.372781	-0.644919	-0.216094
C	-3.501337	0.313735	-0.221368
H	-3.314805	1.111291	0.510745
H	-4.424839	-0.201040	0.075641
H	-3.635825	0.754956	-1.214382
C	-1.556913	-0.901939	-1.238164
H	-0.788364	-1.669793	-1.153122
H	-0.341346	0.373657	-0.211193
H	-1.736176	-0.420887	-2.199358
O	0.694220	-0.260029	1.212519
O	0.242758	0.801001	0.455690
C	3.332785	0.363484	-0.069178
C	3.252229	1.796966	0.119006
H	3.661652	2.320744	-0.754532
H	3.817718	2.104715	1.007974
H	2.199003	2.084503	0.245688
C	3.378774	-0.827866	-0.220949
H	-0.462656	-1.507045	1.283816
H	1.600580	-0.415365	0.871989
H	3.452677	-1.891768	-0.374941

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	1.370115
O1	H20	0.989769
O2	C3	1.336977
C3	C4	1.480772
C3	C8	1.332789
C4	H5	1.098580
C4	H6	1.098209
C4	H7	1.094915
C8	H9	1.089724
C8	H11	1.089697
H10	O13	0.984141
O12	O13	1.379272
O12	H21	0.980601
C14	C19	1.201860
C14	C15	1.448024
C15	H18	1.099096
C15	H16	1.097742
C15	H17	1.097612
C19	H22	1.077526

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406393.4958655995	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4063934958656E6	Eh
Nuclear Repulsion	NaN

Report data

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