/CRN_T f816

Title:	/CRN_T f816
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335177
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 f816
C	0.355527	0.410765	0.071527
C	-0.861038	-0.187789	0.158680
C	1.281140	0.115157	1.114300
H	-0.254189	-1.614474	1.624634
H	1.930065	0.998951	1.271237
C	0.706032	1.432653	-0.967215
H	0.535986	2.457215	-0.602090
H	0.148941	1.306891	-1.904411
H	1.775823	1.338829	-1.198951
C	-2.009722	0.205656	-0.697935
H	-2.279272	-0.633898	-1.357925
H	-1.813075	1.085939	-1.318298
H	-2.895372	0.405309	-0.076967
C	-1.171670	-1.249001	1.149033
H	-1.725455	-2.065612	0.661696
H	-1.825998	-0.851893	1.939918
O	3.015665	-0.803861	-0.016561
H	2.571241	-1.055172	0.828090
H	2.515370	-1.295666	-0.678763

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	C6	1.498697
C1	C3	1.425314
C1	C2	1.358636
C2	C10	1.485955
C2	C14	1.484407
C3	H5	1.107621
H4	C14	1.096147
C6	H8	1.097499
C6	H7	1.100891
C6	H9	1.098616
C10	H11	1.101406
C10	H13	1.099927
C10	H12	1.094723
C14	H15	1.100468
C14	H16	1.100608
O17	H18	0.986968
O17	H19	0.964717

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-814991.7463207825	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-814991.74632078	Eh
Nuclear Repulsion	NaN

Report data

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