/CRN_T c476

Title:	/CRN_T c476
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334611
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 c476
O	-0.979428	2.002194	-0.259342
O	-1.126541	0.830585	-0.968593
C	-1.092798	-0.285353	-0.169742
C	-1.648300	-1.404039	-0.987302
H	-1.227727	-1.355204	-1.999315
H	-2.739286	-1.320438	-1.042180
H	-1.342217	-2.338376	-0.503177
C	-1.700582	-0.132521	1.185360
H	-2.789121	-0.050325	1.085510
H	-1.331501	0.764796	1.691872
H	-1.422301	-1.031254	1.748713
O	0.455561	-1.820076	0.780540
O	0.336272	-0.657120	-0.002653
C	1.231830	0.310971	0.462194
C	1.907006	1.117474	-0.587687
H	-0.052630	2.230486	-0.431721
H	2.187154	2.148756	-0.351893
H	0.966779	0.705880	1.446907
C	2.620490	0.013320	0.109324
H	1.591658	0.940431	-1.618976
H	2.762654	-0.925443	-0.428448
H	3.393030	0.255259	0.840609

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	H16	0.969941
O1	O2	1.377442
O2	C3	1.372814
C3	C8	1.493003
C3	C4	1.492798
C3	O13	1.486059
C4	H7	1.095925
C4	H5	1.097013
C4	H6	1.095559
C8	H9	1.096194
C8	H10	1.094510
C8	H11	1.096599
O12	O13	1.407155
O13	C14	1.398323
C14	H18	1.093556
C14	C15	1.486123
C14	C19	1.463383
C15	H17	1.094361
C15	H20	1.092862
C15	C19	1.487965
C19	H22	1.090931
C19	H21	1.091185

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406355.4436625817	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40635544366258E6	Eh
Nuclear Repulsion	NaN

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