/CRN_T f808

Title:	/CRN_T f808
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335116
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 f808
C	-0.814832	-0.860533	0.159185
C	-1.149603	0.440473	-0.452869
C	-0.293830	-1.371242	-1.158680
H	-0.970410	-2.103776	-1.622288
H	0.725514	-1.778162	-1.140559
C	-0.854092	-1.333341	1.394759
H	-1.249957	-0.727885	2.214773
H	1.269472	-0.079965	0.755629
H	-0.508882	-2.344000	1.628433
C	-0.439965	0.051412	-1.722312
H	0.533252	0.554707	-1.806922
H	3.248653	2.402384	2.014024
H	-1.006238	0.165386	-2.656713
C	-1.855548	1.481705	-0.052288
H	-2.005864	2.348561	-0.700170
H	-2.314063	1.501354	0.939700
O	2.037262	0.194438	0.233636
H	2.723988	-0.445235	0.448688
H	2.925142	1.903720	1.523974

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	1.323530
C1	C2	1.476245
C1	C3	1.506332
C2	C14	1.320222
C2	C10	1.505470
C3	C10	1.537199
C3	H5	1.097713
C3	H4	1.099681
C6	H9	1.093254
C6	H7	1.093485
H8	O17	0.968130
C10	H11	1.098916
C10	H13	1.098527
C14	H16	1.093006
C14	H15	1.092606
O17	H18	0.962820

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815093.6534563183	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815093.65345632	Eh
Nuclear Repulsion	NaN

Report data

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