/CRN_T ts418

Title:	/CRN_T ts418
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335246
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 ts418
O	0.357396	-0.366618	0.944463
O	-1.272632	0.310775	1.162095
C	-2.004902	-0.055162	0.257253
C	-3.349442	0.567644	0.154005
H	-3.496137	1.306154	0.949528
H	-4.121817	-0.212056	0.208260
H	-3.444457	1.046684	-0.830943
C	-1.613852	-1.078226	-0.724732
H	-1.357910	-1.996876	-0.178837
H	-0.661669	-0.794691	-1.243700
H	-2.416073	-1.279078	-1.443834
O	1.104419	-0.662226	-1.948074
O	1.556378	0.467085	-1.367801
C	2.032174	0.358009	-0.214757
C	2.481419	1.604734	0.427980
H	2.194076	2.466264	-0.184705
H	3.571802	1.594931	0.563012
H	2.004378	1.671032	1.413903
C	2.184440	-0.943999	0.387150
H	2.258281	-1.702129	-0.406013
H	1.087642	-1.314426	0.867777
H	2.906484	-0.987827	1.207969

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	H21	1.198950
O2	C3	1.220192
C3	C4	1.485374
C3	C8	1.471011
C4	H6	1.098835
C4	H7	1.099377
C4	H5	1.095341
C8	H9	1.098829
C8	H10	1.120880
C8	H11	1.095905
O12	O13	1.347712
O13	C14	1.252114
C14	C19	1.442464
C14	C15	1.472839
C15	H17	1.098756
C15	H16	1.095529
C15	H18	1.097273
C19	H21	1.253468
C19	H22	1.094080
C19	H20	1.099692

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406273.2945335293	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40627329453353E6	Eh
Nuclear Repulsion	NaN

Report data

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