/CRN_T c52

Title:	/CRN_T c52
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335053
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 c52
O	-1.066855	1.611284	-0.181424
O	-1.629340	2.547638	-0.994011
O	-2.189592	1.887982	-2.052611
C	0.804924	0.222245	0.194882
C	0.210172	-1.142783	-0.029935
C	0.215503	1.306738	-0.666358
H	0.139757	0.979449	-1.716028
H	1.861654	0.150279	-0.118303
H	0.838866	2.215323	-0.619491
C	0.780674	0.622465	1.657699
H	1.316539	-0.100164	2.286412
H	-0.254973	0.694912	2.015370
H	1.254816	1.603535	1.801687
C	0.928068	-2.268910	0.635388
H	2.003702	-2.245987	0.402555
H	0.528026	-3.239353	0.316268
H	0.836086	-2.211313	1.729858
C	-0.865039	-1.353340	-0.775058
H	-1.410708	-0.534214	-1.247098
H	-3.058511	1.621357	-1.711162
H	-1.243769	-2.367144	-0.928641

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	C6	1.404404
O1	O2	1.361413
O2	O3	1.367356
O3	H20	0.970926
C4	C6	1.505084
C4	H8	1.104509
C4	C10	1.516772
C4	C5	1.505847
C5	C18	1.324999
C5	C14	1.492043
C6	H9	1.102862
C6	H7	1.102117
C10	H13	1.099109
C10	H11	1.097553
C10	H12	1.098062
C14	H17	1.099837
C14	H15	1.100783
C14	H16	1.097101
C18	H21	1.093079
C18	H19	1.091579

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209327.543300668	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20932754330067E6	Eh
Nuclear Repulsion	NaN

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