/CRN_T ts586

Title:	/CRN_T ts586
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334761
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 ts586
O	-0.895583	2.387462	0.608097
O	-1.387510	1.647573	-0.448941
C	-0.930040	0.308984	-0.364734
C	-1.651545	-0.370248	-1.496406
H	-1.453338	0.149328	-2.441941
H	-2.730318	-0.350591	-1.299129
H	-1.297230	-1.403735	-1.580675
C	-1.293335	-0.291271	0.968777
H	-2.373594	-0.173979	1.129628
H	-0.767231	0.206913	1.792345
H	-1.038800	-1.357548	0.960618
O	0.936369	-1.622700	-0.901878
O	1.062368	-0.434860	-1.574146
C	0.557808	0.321220	-0.619357
C	1.536886	0.795794	0.193772
H	-0.360774	3.053873	0.154414
H	2.533250	0.883064	-0.248561
H	1.303710	1.362604	1.095432
C	1.954414	-1.143684	0.844830
H	2.755778	-1.685979	0.340103
H	1.184197	-1.794386	1.260632
H	2.354516	-0.487836	1.627121

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	0.967446
O1	O2	1.380854
O2	C3	1.417106
C3	C8	1.506831
C3	C4	1.504197
C3	C14	1.509527
C4	H6	1.096839
C4	H7	1.095780
C4	H5	1.096943
C8	H9	1.098448
C8	H11	1.096267
C8	H10	1.096922
O12	O13	1.370687
O13	C14	1.318279
C14	C15	1.358306
C15	H18	1.090245
C15	H17	1.093625
C19	H22	1.096448
C19	H21	1.090659
C19	H20	1.091337

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406144.8133875309	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40614481338753E6	Eh
Nuclear Repulsion	NaN

Report data

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