/CRN_T ts14

Title:	/CRN_T ts14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334756
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 ts14
O	-2.561746	-0.000797	-0.390140
O	-2.108800	1.111479	-0.077590
O	-0.947684	0.730996	1.081796
C	0.290909	0.574816	0.460150
C	-0.247204	-0.604659	-0.240837
C	0.698156	1.751368	-0.387280
H	-0.128184	2.073164	-1.028502
H	1.579777	1.518857	-1.000589
H	0.951588	2.586959	0.277759
C	1.333130	0.296090	1.514234
H	1.076108	-0.568114	2.135899
H	1.382787	1.175359	2.169688
H	2.321424	0.134442	1.060863
C	-0.496237	-1.860706	0.473011
H	-0.454964	-1.746720	1.559002
H	0.243854	-2.604694	0.134281
H	-1.494083	-2.220657	0.190378
C	-0.363416	-0.599553	-1.703329
H	-0.768886	0.354778	-2.056294
H	-0.975955	-1.423730	-2.081425
H	0.669426	-0.678678	-2.091074

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	1.240969
O3	C4	1.394613
C4	C6	1.506075
C4	C10	1.508312
C4	C5	1.473809
C5	C18	1.467111
C5	C14	1.466032
C6	H7	1.094328
C6	H9	1.097596
C6	H8	1.098847
C10	H13	1.099273
C10	H11	1.095160
C10	H12	1.097816
C14	H17	1.097790
C14	H15	1.092736
C14	H16	1.102720
C18	H19	1.095326
C18	H20	1.094271
C18	H21	1.106059

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209101.9199215898	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20910191992159E6	Eh
Nuclear Repulsion	NaN

Report data

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