/CRN_T f812

Title:	/CRN_T f812
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335118
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 f812
C	0.035159	-0.973610	0.568830
C	-0.431509	1.142861	-0.585606
C	0.592223	-1.540851	1.634015
H	1.057825	-0.940453	2.419888
H	0.591642	-2.625898	1.761912
C	-0.594957	-1.749637	-0.532591
H	-1.615920	-1.394753	-0.730240
H	-0.630471	-2.820105	-0.297025
H	-0.004150	-1.606998	-1.449084
C	-0.908352	1.793352	-1.600888
H	-1.950153	2.127865	-1.617749
H	-0.282191	2.017772	-2.469980
H	-1.421254	3.274667	2.100880
C	0.054402	0.488602	0.436091
H	-1.406442	3.595202	2.797537
H	0.505675	1.064434	1.252170
O	2.257815	-0.691903	-1.603025
H	2.359754	-1.242816	-0.818745
H	1.790905	0.082268	-1.266392

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	1.329173
C1	C14	1.468352
C1	C6	1.487411
C2	C10	1.296656
C2	C14	1.306916
C3	H4	1.093097
C3	H5	1.092559
C6	H9	1.099708
C6	H8	1.096656
C6	H7	1.098805
C10	H12	1.094423
C10	H11	1.094318
C14	H16	1.095999
O17	H19	0.964711
O17	H18	0.963843

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-815087.8905958154	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-815087.89059582	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License