/CRN_T f247

Title:	/CRN_T f247
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335222
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T f247
O	-2.851929	1.416062	-0.724936
O	-2.897154	1.110138	0.445654
O	-2.523429	0.002618	0.760853
C	0.605545	0.658130	0.292600
C	0.728376	-0.628219	-0.480517
C	0.085328	1.766456	-0.221078
H	-0.312546	1.812424	-1.236273
H	1.811567	-0.756574	-0.663636
H	0.054392	2.689970	0.364399
C	1.152146	0.645680	1.681658
H	0.526473	0.036923	2.350600
H	1.204984	1.659673	2.097625
H	2.162426	0.209456	1.705068
C	0.266875	-1.822253	0.332026
H	0.378557	-2.747869	-0.249606
H	-0.794450	-1.718710	0.598997
H	0.842983	-1.946148	1.258628
C	0.028851	-0.598298	-1.817742
H	0.425725	0.187571	-2.474632
H	-1.048163	-0.418268	-1.682854
H	0.153442	-1.558764	-2.336835

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	O2	1.210750
O2	O3	1.210628
C4	C10	1.492785
C4	C5	1.505819
C4	C6	1.327734
C5	C14	1.516221
C5	H8	1.106034
C5	C18	1.509437
C6	H9	1.093901
C6	H7	1.091347
C10	H13	1.100684
C10	H12	1.097271
C10	H11	1.099788
C14	H15	1.098878
C14	H17	1.098108
C14	H16	1.099275
C18	H20	1.100256
C18	H21	1.098852
C18	H19	1.098456

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209120.456402137	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20912045640214E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License