/CRN_T ts387

Title:	/CRN_T ts387
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335175
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 ts387
O	-1.504699	1.945063	-0.004086
O	-1.418087	1.252691	1.182497
C	-1.851465	0.122462	0.930832
C	-1.791127	-0.915999	1.948379
H	-0.880353	-1.503436	1.681663
H	-2.651762	-1.590921	1.864802
H	-1.686278	-0.526173	2.970258
C	-2.270708	0.583538	-0.937619
H	-1.825251	-0.355812	-1.296823
H	-2.165144	1.327445	-1.755519
H	-3.344418	0.401562	-0.801159
O	0.874116	-1.801672	0.745993
O	0.721844	-0.580304	0.243766
C	1.672287	-0.089877	-0.398463
C	1.477291	1.262995	-0.933286
H	0.481642	1.652047	-0.657707
H	1.585792	1.243157	-2.027601
H	2.264014	1.925800	-0.544605
C	2.872770	-0.903262	-0.548680
H	2.574011	-1.863540	-0.997999
H	3.211763	-1.188621	0.459878
H	3.653764	-0.397143	-1.124520

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	1.376539
O2	C3	1.236354
C3	C4	1.455144
C4	H6	1.096903
C4	H7	1.098723
C4	H5	1.116122
C8	H11	1.097538
C8	H10	1.110631
C8	H9	1.099927
O12	O13	1.329346
O13	C14	1.247525
C14	C15	1.467761
C14	C19	1.457848
C15	H16	1.103913
C15	H18	1.099690
C15	H17	1.099860
C19	H22	1.094395
C19	H20	1.101490
C19	H21	1.101606

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406028.675111076	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40602867511108E6	Eh
Nuclear Repulsion	NaN

Report data

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