/CRN_T ts301

Title:	/CRN_T ts301
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334655
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T ts301
O	-1.457261	-0.059751	-1.202536
O	-2.510850	-0.575123	0.186676
O	-2.122110	-1.670224	0.599155
C	0.324863	0.291500	0.776716
C	0.874041	-0.275435	-0.434066
C	-0.290119	1.572764	0.647849
H	0.316238	2.319010	0.122202
H	-0.782995	1.961460	1.543717
H	-1.050648	1.219289	-0.149138
C	0.080154	-0.564353	1.898878
H	0.849879	-1.331055	2.047609
H	-0.857295	-1.149693	1.541840
H	-0.184503	-0.039242	2.822599
C	-0.448191	-0.885203	-1.125907
H	-0.758719	-1.783322	-0.506765
H	1.510586	-1.142128	-0.208285
H	-0.103129	-1.262822	-2.106902
C	1.526708	0.668347	-1.412321
H	0.790856	1.363167	-1.838723
H	1.951036	0.095164	-2.247356
H	2.341461	1.247651	-0.955242

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	C14	1.305935
O2	O3	1.233087
C4	C10	1.432345
C4	C5	1.445340
C4	C6	1.427042
C5	H16	1.098782
C5	C18	1.507873
C5	C14	1.612067
C6	H8	1.093888
C6	H9	1.156952
C6	H7	1.095836
C10	H11	1.096553
C10	H12	1.161426
C10	H13	1.095010
C14	H17	1.106353
C14	H15	1.134188
C18	H21	1.099244
C18	H19	1.098212
C18	H20	1.098125

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209132.7801325184	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20913278013252E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License