/CRN_T c559

Title:	/CRN_T c559
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334739
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 c559
O	0.592792	0.937450	-1.111243
O	-0.253093	1.580353	-0.222443
C	-1.052675	0.539398	0.226588
C	-1.689754	0.894293	1.522752
H	-0.952743	1.350607	2.193873
H	-2.049449	-0.045109	1.962211
H	-2.531505	1.579238	1.368382
C	-1.974855	-0.014437	-0.807616
H	-1.464468	-0.082230	-1.774730
H	-2.848537	0.641620	-0.901317
H	-2.265571	-1.020630	-0.483851
O	-0.413379	-1.756617	0.573774
O	-0.000662	-0.432292	0.520498
C	1.129230	-0.104307	-0.348869
C	2.228977	0.358502	0.551670
H	1.909428	1.259417	1.089509
H	3.124156	0.587494	-0.039897
H	2.460587	-0.432769	1.275285
C	1.454320	-1.247238	-1.240807
H	0.566621	-1.554303	-1.802315
H	1.773559	-2.095561	-0.626596
H	2.257022	-0.942879	-1.924860

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	1.397941
O1	O2	1.385211
O2	C3	1.387281
C3	O13	1.461950
C3	C4	1.487233
C3	C8	1.492222
C4	H7	1.096141
C4	H5	1.096272
C4	H6	1.097716
C8	H11	1.096249
C8	H9	1.095629
C8	H10	1.096590
O12	O13	1.388168
O13	C14	1.462883
C14	C15	1.494860
C14	C19	1.485775
C15	H16	1.096828
C15	H17	1.097149
C15	H18	1.096983
C19	H21	1.094906
C19	H22	1.097676
C19	H20	1.094346

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406479.4020852826	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40647940208528E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License