/CRN_T f74

Title:	/CRN_T f74
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334712
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 f74
O	-1.796093	-1.558248	-0.127893
O	-2.150867	-0.534597	-1.038680
O	-2.831052	0.410776	-0.349233
C	0.568746	0.348444	0.857524
C	0.721794	0.023713	-0.577461
C	-0.229747	1.554258	1.214028
H	0.224732	2.470329	0.809009
H	-0.301799	1.663621	2.302681
H	-1.247525	1.461542	0.797161
C	1.126592	-0.423236	1.784222
H	1.698456	-1.319085	1.536128
H	-2.191634	-1.111441	0.655794
H	1.028959	-0.177843	2.844819
C	1.432562	-1.228356	-0.955830
H	0.911430	-2.100610	-0.537226
H	2.459472	-1.226922	-0.565093
H	1.480723	-1.339523	-2.045759
C	0.228370	0.836983	-1.521022
H	-1.227336	-0.133516	-1.231237
H	0.383992	0.618012	-2.581453
H	-0.289779	1.765701	-1.270478

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	H12	0.985015
O1	O2	1.415365
O2	O3	1.353409
O2	H19	1.025112
C4	C10	1.328703
C4	C5	1.479208
C4	C6	1.489521
C5	C18	1.339844
C5	C14	1.488634
C6	H9	1.103742
C6	H8	1.096502
C6	H7	1.099899
C10	H13	1.092984
C10	H11	1.091387
C14	H16	1.098736
C14	H17	1.096642
C14	H15	1.098925
C18	H20	1.093928
C18	H21	1.092597

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209128.1710479548	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20912817104795E6	Eh
Nuclear Repulsion	NaN

Report data

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