/CRN_T c762

Title:	/CRN_T c762
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334751
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 c762
O	0.124708	-1.068764	-1.759950
O	-0.173246	-1.348428	-0.439790
C	-0.910743	-0.341106	0.168796
C	-1.836462	-1.060019	1.108402
H	-1.248655	-1.741503	1.736269
H	-2.567302	-1.642576	0.535518
H	-2.355426	-0.340304	1.752392
C	-1.631668	0.546055	-0.806458
H	-2.261480	-0.066083	-1.463026
H	-0.916705	1.098632	-1.422953
H	-2.266127	1.243300	-0.244762
O	-0.086337	0.429652	1.042523
O	1.270185	1.225340	-0.538474
C	0.938914	1.148528	0.607428
C	1.458439	-1.396844	-1.960131
H	2.122258	-0.740973	-1.379187
H	1.634362	-1.232204	-3.030356
H	1.647104	-2.455260	-1.719631
C	1.634539	1.822038	1.738402
H	2.160602	1.063990	2.333882
H	0.907773	2.311910	2.397338
H	2.355269	2.544620	1.343766

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	C15	1.388002
O1	O2	1.381959
O2	C3	1.388875
C3	C4	1.502215
C3	C8	1.502633
C3	O12	1.427275
C4	H7	1.096373
C4	H6	1.096219
C4	H5	1.097340
C8	H11	1.097356
C8	H10	1.093884
C8	H9	1.096566
O12	C14	1.325605
O13	C14	1.195296
C14	C19	1.488829
C15	H18	1.101671
C15	H17	1.097012
C15	H16	1.099235
C19	H21	1.096521
C19	H22	1.094219
C19	H20	1.098169

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406883.9328530675	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40688393285307E6	Eh
Nuclear Repulsion	NaN

Report data

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