/CRN_T c155

Title:	/CRN_T c155
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335083
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 c155
O	-0.813636	2.727807	0.500777
O	-1.041668	1.404032	0.292573
O	-2.261395	1.324551	-0.414248
C	1.097274	0.280197	0.246460
C	0.116431	-0.629220	-0.433198
C	-0.031817	0.842853	-0.520276
H	-2.375060	2.305636	-0.437743
H	2.055792	0.381277	-0.273091
H	0.076792	1.434540	-1.432415
C	1.185466	0.465785	1.727212
H	1.859094	-0.278546	2.172646
H	0.207677	0.380023	2.214377
H	1.566771	1.469366	1.956161
C	-0.872455	-1.411484	0.377867
H	-0.417105	-2.351151	0.721731
H	-1.752353	-1.659725	-0.232079
H	-1.226604	-0.861164	1.256613
C	0.567819	-1.317340	-1.686069
H	1.265973	-0.694674	-2.262541
H	-0.289025	-1.554702	-2.332906
H	1.082031	-2.258061	-1.441850

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	1.359311
O2	C6	1.412602
O2	O3	1.411966
O3	H7	0.987927
C4	H8	1.094946
C4	C10	1.494941
C4	C5	1.500343
C4	C6	1.476249
C5	C18	1.498981
C5	C6	1.482079
C5	C14	1.499220
C6	H9	1.092651
C10	H13	1.097719
C10	H12	1.095790
C10	H11	1.098278
C14	H15	1.099345
C14	H17	1.095659
C14	H16	1.099035
C18	H21	1.099551
C18	H19	1.098841
C18	H20	1.099509

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209140.050516387	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20914005051639E6	Eh
Nuclear Repulsion	NaN

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