/CRN_T ts793

Title:	/CRN_T ts793
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335015
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 ts793
C	-0.010230	-0.425665	0.447927
C	-0.373062	0.986211	0.243773
C	-0.644061	-1.204142	1.317622
H	-1.468254	-0.854189	1.953390
H	-0.360133	-2.255065	1.452867
C	0.614253	-1.410102	-1.438337
H	-0.050009	-0.602128	-1.758059
H	0.089471	-2.295223	-1.079537
H	1.338564	-1.662715	-2.222126
C	-1.585588	1.526227	0.926200
H	-1.484142	1.448436	2.018616
H	-2.480166	0.951467	0.645542
H	-1.754278	2.580199	0.671948
C	0.374277	1.761460	-0.538417
H	0.138217	2.815764	-0.705118
H	1.262659	1.364868	-1.038418
O	2.220118	-1.298890	-0.369774
H	1.415932	-0.859795	0.182660
H	2.756433	-0.566718	-0.710761

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	1.328209
C1	C2	1.471978
C2	C10	1.492496
C2	C14	1.330920
C3	H5	1.096971
C3	H4	1.098163
C6	H8	1.089758
C6	H9	1.096706
C6	H7	1.093750
C10	H12	1.099722
C10	H11	1.099870
C10	H13	1.097250
C14	H15	1.093193
C14	H16	1.093850
O17	H18	1.069908
O17	H19	0.969527

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-814775.4058639256	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-814775.40586393	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License