/CRN_T ts811

Title:	/CRN_T ts811
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334978
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 ts811
C	-0.791109	-0.850658	0.056658
C	-0.207291	0.475731	0.660692
C	-2.067991	-1.167431	0.276664
H	-2.782378	-0.423260	0.636826
H	-2.425931	-2.189904	0.126090
C	0.248691	-1.800699	-0.432551
H	1.084346	-1.254968	-0.893210
H	-0.168413	-2.519083	-1.150309
H	0.662162	-2.358200	0.419905
C	-0.621836	0.916006	-0.597807
H	-1.625037	1.318093	-0.761460
H	0.006482	0.695391	-1.467038
H	0.225750	2.651770	0.027562
C	0.425590	0.879647	1.701505
H	0.474084	2.395677	0.807571
H	0.639370	0.356462	2.635166
O	2.394635	0.607095	-0.843178
H	2.544431	1.479033	-1.222116
H	1.984446	0.789297	0.019031

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	1.333857
C1	C2	1.570035
C1	C6	1.491003
C2	C10	1.396248
C2	C14	1.283347
C3	H4	1.092637
C3	H5	1.093730
C6	H9	1.099294
C6	H7	1.099249
C6	H8	1.097829
C10	H12	1.094997
C10	H11	1.093101
C14	H16	1.091397
O17	H18	0.962449
O17	H19	0.972037

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-814705.2290905919	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-814705.22909059	Eh
Nuclear Repulsion	NaN

Report data

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