/CRN_T ts20

Title:	/CRN_T ts20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334955
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 ts20
O	-2.233827	-0.731394	-0.681772
O	-2.495949	0.373190	-0.237792
O	-2.191509	0.568447	0.926260
C	0.289983	0.388194	0.547325
C	0.263524	-0.467480	-0.496730
C	0.372098	1.863027	0.309447
H	-0.352129	2.206029	-0.443056
H	1.370168	2.149842	-0.059100
H	0.182404	2.426670	1.231912
C	0.433055	-0.034712	1.969534
H	0.196860	-1.091417	2.131142
H	-0.227800	0.558726	2.615875
H	1.465540	0.136169	2.314405
C	0.370834	-1.948232	-0.364643
H	0.148571	-2.308119	0.645140
H	1.388777	-2.280654	-0.624432
H	-0.320603	-2.446855	-1.057397
C	0.318915	0.053108	-1.898230
H	-0.377683	0.887291	-2.062495
H	0.072994	-0.731747	-2.624972
H	1.325776	0.429917	-2.140421

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	1.218987
O2	O3	1.218945
C4	C6	1.496149
C4	C5	1.350160
C4	C10	1.490637
C5	C14	1.490499
C5	C18	1.496089
C6	H8	1.101922
C6	H7	1.099280
C6	H9	1.097552
C10	H11	1.094774
C10	H13	1.101890
C10	H12	1.098479
C14	H16	1.101908
C14	H15	1.094797
C14	H17	1.098462
C18	H21	1.102003
C18	H20	1.097556
C18	H19	1.099133

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209118.9739410426	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20911897394104E6	Eh
Nuclear Repulsion	NaN

Report data

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