/CRN_T ts815

Title:	/CRN_T ts815
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334842
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 ts815
C	-0.397202	-0.514461	0.129838
C	-0.718572	0.866482	-0.332308
C	-1.000769	-1.720786	-0.391998
H	-0.772655	-2.064234	-1.407058
H	-1.506949	-2.418931	0.277550
C	0.057201	-0.802559	1.438319
H	-0.266292	-0.244923	2.324219
H	0.521277	-0.915009	-0.442188
H	0.607294	-1.733152	1.596535
C	0.264918	1.906891	0.067349
H	1.268114	1.639663	-0.298895
H	0.333564	1.976815	1.163311
H	-0.009031	2.894170	-0.324740
C	-1.795133	1.099272	-1.066849
H	-2.024860	2.102619	-1.434611
H	-2.481673	0.285342	-1.313215
O	2.545394	-0.599040	-0.320978
H	3.227741	-1.270952	-0.222056
H	2.147633	-0.487208	0.557776

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	C3	1.446315
C1	C2	1.491261
C1	C6	1.414781
C1	H8	1.153801
C2	C14	1.323905
C2	C10	1.486416
C3	H4	1.095599
C3	H5	1.091751
C6	H9	1.092538
C6	H7	1.095639
C10	H13	1.097042
C10	H11	1.100885
C10	H12	1.100334
C14	H15	1.093037
C14	H16	1.092939
O17	H19	0.971045
O17	H18	0.962729

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-814902.5897037085	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-814902.58970371	Eh
Nuclear Repulsion	NaN

Report data

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