/CRN_T ts357

Title:	/CRN_T ts357
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334980
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 ts357
O	-2.033739	-0.336983	1.494575
O	-2.440144	0.261135	0.476407
O	-1.490939	1.635442	0.262664
C	0.127642	0.727450	-0.174272
C	0.119495	-0.675855	0.051424
C	1.123510	1.592818	0.490411
H	2.110019	1.376041	0.050841
H	1.189983	1.368899	1.561772
H	0.891350	2.655720	0.363073
C	-0.886307	1.424415	-0.965706
H	-0.789025	-0.662776	0.883336
H	-1.496237	0.818661	-1.650014
H	-0.571140	2.363463	-1.444459
C	-0.405544	-1.562301	-1.053718
H	-1.376855	-1.221120	-1.431344
H	-0.556895	-2.579885	-0.669204
H	0.298016	-1.631870	-1.898176
C	1.312805	-1.258781	0.770185
H	2.214573	-1.265566	0.136741
H	1.103131	-2.300789	1.046354
H	1.556298	-0.728119	1.699108

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	1.248830
O3	C10	1.385283
C4	C5	1.421362
C4	C6	1.477301
C4	C10	1.462949
C5	C18	1.510103
C5	H11	1.231932
C5	C14	1.510891
C6	H8	1.096528
C6	H7	1.101551
C6	H9	1.095387
C10	H13	1.100157
C10	H12	1.098740
C14	H16	1.098288
C14	H15	1.096564
C14	H17	1.101338
C18	H21	1.097173
C18	H20	1.098187
C18	H19	1.102036

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209078.1453810134	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20907814538101E6	Eh
Nuclear Repulsion	NaN

Report data

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