/CRN_T ts344

Title:	/CRN_T ts344
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334788
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 ts344
O	-1.940628	0.833930	-0.826578
O	-2.349401	-0.298807	-0.352574
O	-2.501002	-0.251298	0.896295
C	0.457695	0.527970	-0.186935
C	0.129139	-0.836276	0.040615
C	0.977518	0.974622	-1.521747
H	0.601308	0.371265	-2.354945
H	2.076977	0.905414	-1.527113
H	0.716211	2.024064	-1.717279
C	0.949625	1.346900	0.963882
H	0.345048	1.196168	1.866433
H	0.934851	2.416643	0.715810
H	1.992968	1.081378	1.205124
C	-0.537628	-1.530675	-0.920684
H	-0.869663	0.887758	-0.376643
H	-0.903304	-2.540540	-0.721688
H	-0.644721	-1.159170	-1.940945
C	0.156069	-1.384404	1.421283
H	-0.699842	-0.951365	1.969036
H	1.084857	-1.140783	1.953564
H	0.023922	-2.472793	1.415091

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	1.294168
O1	H15	1.162886
O2	O3	1.258934
C4	C6	1.500479
C4	C10	1.495668
C4	C5	1.421581
C4	H15	1.388278
C5	C18	1.485737
C5	C14	1.360465
C6	H8	1.101649
C6	H7	1.095350
C6	H9	1.099019
C10	H13	1.103297
C10	H11	1.096738
C10	H12	1.098229
C14	H16	1.092312
C14	H17	1.091063
C18	H20	1.097871
C18	H21	1.096399
C18	H19	1.104599

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209023.5109536396	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20902351095364E6	Eh
Nuclear Repulsion	NaN

Report data

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