/CRN_T f825

Title:	/CRN_T f825
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334681
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 f825
C	0.947742	-0.103343	-0.508529
C	-2.433233	0.126698	0.936665
C	0.694044	-1.305133	-0.089834
H	-0.117209	-1.489245	0.621719
H	1.308980	-2.129813	-0.463751
C	1.220842	1.090707	-0.947757
H	1.919885	1.741034	-0.413864
H	0.738342	1.482406	-1.848122
H	3.732005	-1.560906	-1.062579
C	-2.615608	0.352301	-0.482725
H	-2.011084	-0.354679	-1.066887
H	-2.301808	1.369478	-0.752299
H	-3.669022	0.227269	-0.766543
C	-2.280491	-0.055192	2.112831
H	-2.147329	-0.206649	3.170262
H	0.297217	1.597521	2.485352
O	3.220044	-1.779384	-1.848294
H	2.710362	-0.977579	-2.017427
H	0.786323	1.974508	2.941781

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	1.297678
C1	C6	1.301253
C2	C10	1.448733
C2	C14	1.199908
C3	H5	1.094558
C3	H4	1.094685
C6	H7	1.093906
C6	H8	1.094025
H9	O17	0.962905
C10	H12	1.098083
C10	H13	1.098120
C10	H11	1.098414
C14	H15	1.076490
O17	H18	0.965025

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-814932.6480065838	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-814932.64800658	Eh
Nuclear Repulsion	NaN

Report data

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