/CRN_T f787

Title:	/CRN_T f787
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335217
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 f787
O	-0.737989	3.261918	-0.014544
O	-1.658171	0.888760	-1.228824
C	-0.845943	0.052594	-0.992168
C	-1.171047	-1.382489	-0.749980
H	-0.459006	-2.060634	-1.236205
H	-2.185794	-1.559743	-1.119657
H	-1.143044	-1.592508	0.327206
C	-1.787501	1.146909	2.226385
H	-2.362820	1.117908	1.293694
H	-2.235570	1.882407	2.905012
H	-1.795316	0.161390	2.708647
O	0.333796	2.889832	0.286401
O	0.445607	0.411485	-0.933984
C	1.457108	-0.447219	-0.591143
C	2.298078	-0.818913	-1.751494
H	2.677879	0.092454	-2.234273
H	1.702488	-1.357872	-2.503105
H	3.144918	-1.444890	-1.449329
C	1.638478	-0.802307	0.667000
H	-0.758930	1.450971	1.996198
H	0.978736	-0.430280	1.453455
H	2.464043	-1.459772	0.940707

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	O12	1.173772
O2	C3	1.189493
C3	C4	1.491245
C3	O13	1.341749
C4	H5	1.096949
C4	H7	1.097826
C4	H6	1.094437
C8	H20	1.096995
C8	H10	1.096476
C8	H9	1.096241
C8	H11	1.097217
O13	C14	1.370418
C14	C19	1.319813
C14	C15	1.480473
C15	H18	1.095577
C15	H17	1.100056
C15	H16	1.099051
C19	H22	1.090291
C19	H21	1.091867

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406603.4413777594	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40660344137776E6	Eh
Nuclear Repulsion	NaN

Report data

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