/CRN_T f798

Title:	/CRN_T f798
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335279
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 f798
C	-0.835090	-0.135000	0.703006
C	-0.483531	1.216694	0.328647
C	-1.309408	-0.992993	1.816721
H	-0.617854	-1.280723	2.622723
H	-2.355100	-0.913050	2.149435
C	-1.016944	-1.381236	0.411461
H	1.202908	-1.105221	-0.087538
H	1.670199	-2.550755	-3.315834
H	-1.023850	-2.193776	-0.311206
C	-0.088049	1.435886	-1.089746
H	-0.921884	1.190701	-1.763168
H	0.747251	0.767210	-1.344910
H	0.210116	2.476304	-1.268209
C	-0.530747	2.168947	1.254189
H	-0.280119	3.205213	1.013569
H	-0.827818	1.937028	2.279804
O	1.994038	-1.055362	-0.642109
H	2.652798	-0.607567	-0.101926
H	1.813085	-2.182301	-2.654910

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	C2	1.445965
C1	C3	1.483742
C1	C6	1.292739
C2	C10	1.488721
C2	C14	1.328775
C3	H5	1.100256
C3	H4	1.100306
C3	C6	1.486951
C6	H9	1.087436
H7	O17	0.967430
C10	H12	1.099983
C10	H13	1.096914
C10	H11	1.099497
C14	H16	1.092668
C14	H15	1.092959
O17	H18	0.962436

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815003.1699314472	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815003.16993145	Eh
Nuclear Repulsion	NaN

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