/CRN_T f595

Title:	/CRN_T f595
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335214
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 f595
O	0.015875	-0.615722	-1.387197
O	-0.894436	0.400684	-1.504967
C	-1.656844	0.310717	-0.304654
C	-3.095008	0.403680	-0.705596
H	-3.735863	0.343524	0.182667
H	-3.333026	-0.419182	-1.390478
H	-3.281776	1.357726	-1.214867
C	-1.192295	1.283406	0.728974
H	-1.443036	2.305032	0.416585
H	-0.099536	1.181369	0.849440
H	-1.689479	1.074976	1.685560
O	-1.332073	-0.992177	0.170162
O	-0.790400	-1.611207	-0.927556
C	2.053901	0.099843	0.620454
C	3.135696	0.190297	-0.341089
H	2.505057	0.083648	-1.250244
H	3.874743	-0.632610	-0.367570
H	3.607796	1.178091	-0.421968
C	1.843764	-1.247571	1.121816
H	2.294890	-2.082426	0.553220
H	0.805562	-1.457623	1.412672
H	2.406491	-1.154477	2.074637

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	1.369532
O1	O13	1.361007
O2	C3	1.424820
C3	O12	1.424240
C3	C4	1.495898
C3	C8	1.493425
C4	H7	1.097471
C4	H6	1.096731
C4	H5	1.096961
C8	H10	1.104103
C8	H9	1.097350
C8	H11	1.098040
O12	O13	1.371711
C14	C15	1.450182
C14	C19	1.452943
C15	H18	1.097796
C15	H16	1.111594
C15	H17	1.106376
C19	H22	1.110493
C19	H21	1.098446
C19	H20	1.106255

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406050.0520499225	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40605005204992E6	Eh
Nuclear Repulsion	NaN

Report data

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