/CRN_T c438

Title:	/CRN_T c438
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334907
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 c438
O	-0.395992	1.844346	-0.128064
O	-0.954218	0.628385	-0.385780
C	-1.481306	0.080843	0.808589
C	-1.832131	-1.332931	0.452072
H	-0.946114	-1.863727	0.080110
H	-2.602338	-1.345878	-0.331623
H	-2.221872	-1.862683	1.330774
C	-2.646442	0.892022	1.299803
H	-3.456106	0.882505	0.556627
H	-2.345620	1.932795	1.475194
H	-3.031328	0.481037	2.242650
O	0.863518	1.644094	0.311460
O	1.623634	1.373382	-0.796328
C	2.136988	0.112977	-0.775427
C	2.830447	-0.120467	-2.062402
H	3.589298	0.656411	-2.228800
H	2.112076	-0.067976	-2.892078
H	3.316180	-1.101844	-2.064724
C	2.053459	-0.731244	0.238259
H	-0.672142	0.082038	1.560142
H	1.542646	-0.471787	1.163843
H	2.517365	-1.712299	0.145703

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	1.348944
O1	O2	1.362570
O2	C3	1.415677
C3	H20	1.104346
C3	C4	1.499647
C3	C8	1.502280
C4	H7	1.097567
C4	H5	1.097782
C4	H6	1.098892
C8	H10	1.097481
C8	H11	1.098184
C8	H9	1.099070
O12	O13	1.370495
O13	C14	1.361098
C14	C15	1.480434
C14	C19	1.321834
C15	H17	1.098715
C15	H18	1.095008
C15	H16	1.098674
C19	H22	1.089149
C19	H21	1.088556

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406348.9776774095	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40634897767741E6	Eh
Nuclear Repulsion	NaN

Report data

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