/CRN_T f817

Title:	/CRN_T f817
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335238
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 f817
C	0.186809	0.766837	0.052528
C	-0.805642	-0.102366	0.086862
C	1.460588	1.214176	0.588606
H	-0.026054	-1.106413	1.822253
H	1.477762	1.746762	1.544596
C	0.816090	1.904268	-0.592440
H	0.392501	2.900638	-0.432104
H	1.274751	1.763414	-1.576197
H	2.336372	0.588586	0.387975
C	-1.930684	-0.043502	-0.887296
H	-1.999196	-0.978382	-1.464238
H	-1.808193	0.790178	-1.589528
H	-2.891534	0.079512	-0.364670
C	-0.841569	-1.201991	1.093346
H	-0.760306	-2.183399	0.599574
H	-1.794068	-1.199118	1.643712
O	1.886891	-1.770133	-0.587677
H	1.876653	-2.018490	0.341597
H	1.148828	-1.150577	-0.666900

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	1.452586
C1	C6	1.451112
C1	C2	1.319716
C2	C10	1.489352
C2	C14	1.491132
C3	H5	1.094468
C3	C6	1.512108
C3	H9	1.094811
H4	C14	1.097955
C6	H7	1.094481
C6	H8	1.094526
C10	H11	1.100708
C10	H13	1.100682
C10	H12	1.096885
C14	H16	1.100075
C14	H15	1.101624
O17	H18	0.961944
O17	H19	0.966883

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815207.3764004976	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815207.3764005	Eh
Nuclear Repulsion	NaN

Report data

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