/CRN_T ts326

Title:	/CRN_T ts326
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335079
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 ts326
O	-2.255234	1.213972	-1.164190
O	-1.708765	-0.048616	-1.287722
O	-2.381656	-0.879179	-0.464745
C	0.388766	0.432722	0.384332
C	0.712997	-0.921122	0.436008
C	1.098304	1.357197	-0.520187
H	1.649964	0.839959	-1.312305
H	1.811256	1.954647	0.070859
H	0.374788	2.055190	-0.963901
C	-0.613128	1.044444	1.268456
H	-0.943604	0.355921	2.051209
H	-1.478687	1.368740	0.667118
H	-0.174201	1.953204	1.707812
C	-0.386057	-1.678939	0.756929
H	-3.161051	1.082825	-1.488334
H	-1.642720	-1.146329	0.380053
H	-0.262627	-2.744412	0.490823
C	1.990860	-1.445536	-0.138878
H	1.955289	-1.485811	-1.238417
H	2.163288	-2.469068	0.217778
H	2.862218	-0.839810	0.147301

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	H15	0.970965
O1	O2	1.381310
O2	O3	1.349040
O3	H16	1.153724
C4	C6	1.475213
C4	C5	1.393087
C4	C10	1.469581
C5	C18	1.496140
C5	C14	1.373025
C6	H8	1.102081
C6	H7	1.095132
C6	H9	1.098886
C10	H13	1.100698
C10	H11	1.093610
C10	H12	1.102709
C14	H16	1.415949
C14	H17	1.105116
C18	H21	1.099121
C18	H19	1.100851
C18	H20	1.097522

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209014.6342543357	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20901463425434E6	Eh
Nuclear Repulsion	NaN

Report data

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