/CRN_T ts450

Title:	/CRN_T ts450
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335073
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 ts450
O	0.176962	-0.679895	-0.164240
O	-0.457705	-0.791988	1.404644
C	-1.161244	-0.667622	0.261798
C	-1.912332	0.599687	0.013028
H	-1.444838	1.447410	0.521499
H	-2.938326	0.486561	0.385495
H	-1.934346	0.788407	-1.067883
C	-1.839546	-1.900367	-0.236729
H	-2.796907	-2.029581	0.284479
H	-1.198566	-2.765937	-0.034960
H	-2.024699	-1.814597	-1.315217
O	0.359959	-0.067268	-1.953727
O	0.688422	1.108865	-1.303826
C	1.216012	0.620930	-0.195026
C	1.122748	1.546649	0.962709
H	0.504894	2.412758	0.698818
H	2.125656	1.880389	1.255001
H	0.666837	1.007315	1.802491
C	2.478965	-0.163457	-0.309077
H	3.305050	0.550240	-0.429857
H	2.421342	-0.819174	-1.182875
H	2.641661	-0.749325	0.603457

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	C3	1.404442
O1	C14	1.665148
O2	C3	1.347788
C3	C4	1.494018
C3	C8	1.492743
C4	H7	1.097483
C4	H5	1.093493
C4	H6	1.097357
C8	H10	1.095801
C8	H11	1.097622
C8	H9	1.097677
O12	O13	1.383311
O13	C14	1.321313
C14	C19	1.491080
C14	C15	1.485263
C15	H18	1.097255
C15	H17	1.096651
C15	H16	1.096142
C19	H22	1.096554
C19	H20	1.098348
C19	H21	1.093987

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406327.5451934906	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40632754519349E6	Eh
Nuclear Repulsion	NaN

Report data

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