/CRN_T c104

Title:	/CRN_T c104
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334935
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C5H8
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

13
/CRN_T c104
C	-0.478569	0.364595	-0.244350
C	0.500857	-0.222434	0.349345
C	0.195226	1.154559	0.819584
H	-0.303726	1.306924	1.791486
H	0.861662	1.990097	0.547022
C	-1.559610	0.413897	-1.231750
H	-1.656160	-0.534480	-1.775594
H	-1.377835	1.217649	-1.960154
H	-2.518135	0.638214	-0.741829
C	1.399212	-1.359670	0.561735
H	1.170343	-2.190122	-0.117752
H	1.322178	-1.722144	1.596830
H	2.444557	-1.057084	0.405426

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	1.486606
C1	C6	1.464937
C1	C2	1.286993
C2	C3	1.486824
C2	C10	1.464738
C3	H5	1.102974
C3	H4	1.103069
C6	H9	1.099596
C6	H7	1.097500
C6	H8	1.099833
C10	H13	1.099425
C10	H12	1.099428
C10	H11	1.097148

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-511688.67952267086	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-511688.67952267	Eh
Nuclear Repulsion	NaN

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