/CRN_T f99

Title:	/CRN_T f99
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334623
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T f99
O	-2.624976	-2.115500	-1.445120
O	-3.099226	-1.163031	-0.943881
O	-1.663924	-1.007451	1.160279
C	0.823839	0.969588	-0.428500
C	-0.410050	0.560460	-0.150282
C	1.907891	1.150925	0.578939
H	1.633114	0.807697	1.582716
H	2.186063	2.213503	0.651812
H	2.813755	0.609563	0.267321
C	1.217327	1.302338	-1.827785
H	0.387653	1.152160	-2.529886
H	2.063764	0.677666	-2.151900
H	1.550020	2.348867	-1.904781
C	-0.851371	-2.099096	0.922534
H	-0.382943	-2.059396	-0.078534
H	-1.469124	-3.004582	0.985640
H	-0.041508	-2.177580	1.671736
C	-0.982378	0.207303	1.177933
H	-1.725892	0.963237	1.472779
H	-0.205042	0.192613	1.964222
H	-1.126994	0.470715	-0.975243

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	1.176160
O3	C18	1.392998
O3	C14	1.381469
C4	C6	1.490968
C4	C10	1.491159
C4	C5	1.329388
C5	C18	1.488769
C5	H21	1.096641
C6	H8	1.100801
C6	H9	1.100349
C6	H7	1.095845
C10	H13	1.100834
C10	H11	1.097204
C10	H12	1.100783
C14	H15	1.105955
C14	H16	1.097955
C14	H17	1.106048
C18	H20	1.105766
C18	H19	1.100538

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209282.6446912177	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20928264469122E6	Eh
Nuclear Repulsion	NaN

Report data

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