/CRN_T c764

Title:	/CRN_T c764
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334704
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T c764
O	1.527532	-3.795811	-0.065319
O	-0.829828	1.762692	-0.935292
C	-1.583605	0.900374	-0.143700
C	-1.596743	1.269963	1.318558
H	-1.858074	2.330170	1.435207
H	-0.626067	1.084392	1.795385
H	-2.343634	0.668501	1.853469
C	-1.224362	-0.549421	-0.366154
H	-1.081994	-0.732364	-1.444678
H	-2.607522	0.999290	-0.536824
H	-2.037840	-1.196083	0.000418
O	0.081504	-2.227945	0.315040
O	-0.054853	-0.857688	0.341904
C	1.323229	-2.627724	-0.045071
C	0.465029	2.038551	-0.524562
H	0.495636	2.626633	0.409017
H	0.937202	2.637184	-1.314316
H	1.062858	1.124790	-0.371768
C	2.305951	-1.561473	-0.369338
H	3.253021	-2.052498	-0.612864
H	2.432461	-0.880347	0.481081
H	1.960100	-0.961186	-1.220191

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	C14	1.185992
O2	C3	1.392261
O2	C15	1.386165
C3	C4	1.508299
C3	H10	1.101244
C3	C8	1.510115
C4	H6	1.097275
C4	H5	1.098153
C4	H7	1.098060
C8	H11	1.101949
C8	H9	1.103156
C8	O13	1.401472
O12	C14	1.353286
O12	O13	1.377287
C14	C19	1.485861
C15	H18	1.102590
C15	H17	1.097734
C15	H16	1.103787
C19	H21	1.096882
C19	H20	1.094235
C19	H22	1.097228

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406831.12773662	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40683112773662E6	Eh
Nuclear Repulsion	NaN

Report data

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