/CRN_T f819

Title:	/CRN_T f819
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335209
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

19
/CRN_T f819
C	-0.060743	-0.627313	0.369282
C	-0.352060	0.663901	-0.339284
C	-1.427549	-0.466990	1.045184
H	-2.205371	-1.014453	0.493580
H	-1.501107	-0.719697	2.111485
C	0.277413	-1.846640	-0.434265
H	0.319600	-2.742214	0.201582
H	1.264901	-1.726869	-0.901745
H	-0.466851	-2.018847	-1.225468
C	0.021894	1.164086	-1.503745
H	0.746591	0.639948	-2.134748
H	2.998016	1.197872	0.869710
H	-0.400230	2.098008	-1.884126
C	-1.412110	1.015875	0.659941
H	-2.336000	1.473383	0.280484
H	-1.012440	1.643766	1.470732
O	2.793857	0.645909	0.108707
H	0.742443	-0.432686	1.098474
H	2.009745	1.052960	-0.285782

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H18	1.102137
C1	C6	1.498931
C1	C2	1.501388
C1	C3	1.533201
C2	C14	1.498680
C2	C10	1.321361
C3	H5	1.098303
C3	H4	1.099540
C3	C14	1.532168
C6	H7	1.099152
C6	H8	1.099098
C6	H9	1.099812
C10	H11	1.094564
C10	H13	1.093202
H12	O17	0.962014
C14	H16	1.100621
C14	H15	1.098578
O17	H19	0.967545

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815243.3441105279	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815243.34411053	Eh
Nuclear Repulsion	NaN

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