/CRN_T c72

Title:	/CRN_T c72
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334722
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 c72
O	-1.487322	1.590909	-0.946110
O	-1.576828	0.517925	-0.051622
O	-1.605780	1.068128	1.185601
C	0.844215	0.382740	0.159957
C	-0.396450	-0.385257	-0.230910
C	1.491836	1.110584	-0.738384
H	1.170204	1.187131	-1.777814
H	2.381147	1.678764	-0.452682
H	-1.326469	2.261490	-0.240836
C	1.296187	0.311003	1.577583
H	1.562180	-0.714630	1.870630
H	0.479504	0.654601	2.226301
H	2.176766	0.946111	1.733842
C	-0.720347	-1.525618	0.690522
H	-0.841861	-1.164618	1.716443
H	0.088467	-2.266818	0.646475
H	-1.655413	-2.005976	0.374667
C	-0.457703	-0.819171	-1.666605
H	-0.341995	0.020360	-2.358339
H	-1.423098	-1.301602	-1.867203
H	0.342761	-1.546057	-1.851517

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	1.399791
O1	H9	0.986390
O2	C5	1.497056
O2	O3	1.354357
C4	C10	1.489660
C4	C6	1.325212
C4	C5	1.510578
C5	C18	1.501083
C5	C14	1.501456
C6	H8	1.093310
C6	H7	1.090744
C10	H12	1.098119
C10	H11	1.099342
C10	H13	1.096904
C14	H17	1.097659
C14	H15	1.094350
C14	H16	1.097952
C18	H19	1.093937
C18	H20	1.097709
C18	H21	1.096949

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209181.1039346915	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20918110393469E6	Eh
Nuclear Repulsion	NaN

Report data

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