/CRN_T ts705

Title:	/CRN_T ts705
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335027
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 ts705
O	-1.627739	-0.768751	-1.226958
O	-1.786169	0.577399	-1.004071
C	-1.367625	0.956551	0.214758
C	-1.194634	2.304441	0.407415
H	-1.480375	2.999856	-0.387220
H	0.354637	2.262862	0.353662
H	-1.164193	2.692671	1.425663
C	-0.777979	0.103566	1.139802
H	-0.870839	-0.805629	-1.942893
H	-0.955798	-0.969548	1.058728
H	-0.677502	0.496299	2.151773
O	0.489290	-0.829962	-2.516163
O	0.980976	-0.130038	-1.461409
C	1.046344	-0.757390	-0.376879
C	1.309258	0.041903	0.792745
H	2.233322	0.620581	0.668004
H	1.406094	-0.564582	1.697148
H	0.958330	1.668905	0.592617
C	0.833658	-2.208855	-0.369481
H	1.329975	-2.611615	-1.263679
H	-0.236413	-2.416660	-0.512060
H	1.197383	-2.662003	0.558499

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	H9	1.042506
O1	O2	1.373644
O2	C3	1.343309
C3	C4	1.372534
C3	C8	1.389594
C4	H7	1.090174
C4	H5	1.093935
C8	H11	1.090147
C8	H10	1.090765
O12	O13	1.357996
O13	C14	1.254612
C14	C19	1.466983
C14	C15	1.440838
C15	H17	1.093228
C15	H16	1.097416
C19	H22	1.094891
C19	H20	1.099153
C19	H21	1.099347

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406036.4906116608	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40603649061166E6	Eh
Nuclear Repulsion	NaN

Report data

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