/CRN_T f789

Title:	/CRN_T f789
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334643
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 f789
C	-0.330005	-0.694306	0.383358
C	-0.398539	0.773219	0.182098
C	-0.346542	-1.209602	1.607163
H	-0.438866	-0.572014	2.489800
H	-0.290224	-2.290002	1.765316
C	-0.256311	-1.543124	-0.840810
H	0.637439	-1.271181	-1.422342
H	-1.139211	-1.399831	-1.479818
H	-0.198142	-2.607088	-0.579038
C	-1.247303	1.259186	-0.942831
H	-2.266535	0.852634	-0.866114
H	-0.840932	0.933423	-1.911462
H	-1.307963	2.354346	-0.949879
C	0.275201	1.611264	0.964377
H	0.198782	2.693634	0.830631
H	0.918178	1.246296	1.770039
O	2.571696	-0.062383	-0.661105
H	2.509768	-0.702247	0.056687
H	1.949508	0.627776	-0.396070

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	1.482845
C1	C3	1.327969
C1	C6	1.491480
C2	C10	1.490648
C2	C14	1.329739
C3	H5	1.093366
C3	H4	1.092744
C6	H9	1.097236
C6	H7	1.100419
C6	H8	1.099262
C10	H11	1.100001
C10	H12	1.099775
C10	H13	1.096862
C14	H16	1.093486
C14	H15	1.093276
O17	H19	0.966272
O17	H18	0.963580

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815278.142648093	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815278.14264809	Eh
Nuclear Repulsion	NaN

Report data

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