/CRN_T ts385

Title:	/CRN_T ts385
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334925
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 ts385
O	-0.031369	0.265106	0.039012
O	-1.864213	0.862359	0.146514
C	-2.636750	-0.050423	-0.025795
C	-4.099911	0.227916	-0.119123
H	-4.298715	1.279678	0.114855
H	-4.659560	-0.429592	0.560493
H	-4.444025	0.006297	-1.139785
C	-2.192461	-1.464766	-0.131228
H	-2.188290	-1.885639	0.885647
H	-1.156468	-1.490208	-0.492326
H	-2.880522	-2.062566	-0.741952
O	1.645434	-1.598792	-0.509675
O	1.488158	-0.357786	-0.128270
C	2.493852	0.366392	0.081822
C	2.245806	1.749510	0.492945
H	1.206746	1.812640	0.841613
H	2.357094	2.408652	-0.382074
H	2.977666	2.060182	1.249049
C	3.786639	-0.269162	-0.134740
H	3.791561	-0.681992	-1.156504
H	3.838563	-1.164174	0.505943
H	4.620766	0.416367	0.043580

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	O13	1.650739
O2	C3	1.208170
C3	C4	1.492321
C3	C8	1.486229
C4	H7	1.099674
C4	H5	1.095660
C4	H6	1.098818
C8	H9	1.100539
C8	H10	1.097416
C8	H11	1.097167
O12	O13	1.307784
O13	C14	1.256978
C14	C15	1.464091
C14	C19	1.456752
C15	H16	1.097816
C15	H18	1.097192
C15	H17	1.101141
C19	H21	1.101915
C19	H20	1.102023
C19	H22	1.094311

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406214.6203746889	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40621462037469E6	Eh
Nuclear Repulsion	NaN

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