/CRN_T f796

Title:	/CRN_T f796
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334831
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 f796
C	-0.117556	-0.230481	0.328019
C	-0.103915	0.546772	-0.899888
C	0.762656	0.965515	0.223252
H	1.851627	0.831584	0.159363
H	0.439286	1.855655	0.776066
C	-1.192017	-0.575400	1.287168
H	-1.995988	-1.132505	0.785687
H	-1.627904	0.332972	1.726921
H	-0.822560	-1.200394	2.113239
C	-1.158738	1.280369	-1.633525
H	-1.592160	2.071107	-1.004795
H	-1.967249	0.601143	-1.938878
H	-0.762748	1.755864	-2.541821
C	0.303825	-0.873751	-0.949636
H	-0.415375	-1.568427	-1.399549
H	1.358266	-1.144739	-1.104514
O	2.600662	-1.443907	1.223306
H	2.765909	-0.750249	1.868630
H	1.673980	-1.321127	0.980955

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	1.488676
C1	C2	1.453294
C1	C14	1.491228
C1	C6	1.481014
C2	C3	1.479099
C2	C14	1.478720
C2	C10	1.479540
C3	H5	1.096595
C3	H4	1.099036
C6	H8	1.099327
C6	H9	1.099777
C6	H7	1.099190
C10	H11	1.099283
C10	H13	1.099048
C10	H12	1.099218
C14	H16	1.099666
C14	H15	1.096470
O17	H18	0.961723
O17	H19	0.965685

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815175.9447431167	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815175.94474312	Eh
Nuclear Repulsion	NaN

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