/CRN_T ts470

Title:	/CRN_T ts470
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334799
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 ts470
O	-0.542488	1.681809	-0.002152
O	-0.997436	0.753818	0.847479
C	-1.661530	-0.189234	0.379779
C	-1.994741	-1.269824	1.315105
H	-1.765666	-0.972539	2.344466
H	-1.348269	-2.117177	1.036673
H	-3.043650	-1.576855	1.219015
C	-2.021358	-0.182738	-1.033178
H	-1.122024	-0.477441	-1.593248
H	-2.237632	0.854653	-1.323991
H	-2.838656	-0.879350	-1.246961
O	0.847230	-1.361858	-0.205994
O	1.301176	-0.540784	0.804048
C	1.851015	0.406013	0.228968
C	2.322454	1.531363	1.032343
H	2.497279	1.274946	2.086178
H	1.474846	2.236088	0.959048
H	3.206302	1.999502	0.583013
C	1.499287	-0.338622	-1.566330
H	1.103246	-1.194904	-2.154055
H	2.541807	-0.198191	-1.883985
H	0.928809	0.561325	-1.826223

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	1.337915
O2	C3	1.244632
C3	C8	1.458069
C3	C4	1.467494
C4	H7	1.097138
C4	H5	1.095644
C4	H6	1.101571
C8	H9	1.099695
C8	H10	1.098875
C8	H11	1.094965
O12	O13	1.378556
O13	C14	1.236714
C14	C15	1.460849
C15	H16	1.098582
C15	H18	1.096467
C15	H17	1.104739
C19	H22	1.096765
C19	H21	1.098852
C19	H20	1.111526

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406032.7981567904	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40603279815679E6	Eh
Nuclear Repulsion	NaN

Report data

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