/CRN_T ts397

Title:	/CRN_T ts397
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335200
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 ts397
O	0.230760	-0.295296	0.554750
O	-1.242881	0.550581	1.156170
C	-2.244273	0.183169	0.579209
C	-3.554950	0.772386	0.953074
H	-3.428897	1.506415	1.756212
H	-4.238124	-0.027075	1.273458
H	-4.007534	1.248345	0.071508
C	-2.196704	-0.840420	-0.491724
H	-1.736095	-1.747270	-0.079177
H	-1.504848	-0.494281	-1.270310
H	-3.186414	-1.055175	-0.910035
O	3.589396	-0.963724	-2.197665
O	3.508399	0.136504	-1.468909
C	2.681348	0.140519	-0.535047
C	2.595890	1.348828	0.293684
H	3.265091	2.123936	-0.096311
H	2.868580	1.107343	1.331237
H	1.550093	1.679160	0.321682
C	1.882127	-1.065198	-0.364312
H	2.566819	-1.910373	-0.162013
H	1.409191	-1.320750	-1.320492
H	1.193026	-1.077623	0.605012

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	H22	1.241176
O2	C3	1.212708
C3	C4	1.484865
C3	C8	1.482192
C4	H6	1.099322
C4	H5	1.095317
C4	H7	1.099331
C8	H9	1.097604
C8	H10	1.097576
C8	H11	1.095733
O12	O13	1.322176
O13	C14	1.247448
C14	C15	1.467689
C14	C19	1.456592
C15	H18	1.097083
C15	H16	1.095773
C15	H17	1.099633
C19	H22	1.189371
C19	H21	1.096930
C19	H20	1.106367

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406248.3971837105	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40624839718371E6	Eh
Nuclear Repulsion	NaN

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