/CRN_T f69

Title:	/CRN_T f69
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335156
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 f69
O	-1.466426	0.286751	-0.020096
O	-2.624285	-0.861027	-2.759538
O	-3.086362	-1.110500	-1.710486
C	0.678439	0.301841	1.032089
C	-0.085877	0.189187	-0.273890
C	1.830078	0.945707	1.143710
H	2.286829	1.472653	0.303940
H	2.366381	0.974544	2.095622
H	-1.776057	-0.557536	0.324123
C	0.047994	-0.385750	2.194012
H	-0.153336	-1.446594	1.977627
H	-0.913166	0.089906	2.435479
H	0.690891	-0.342953	3.081447
C	0.215391	-1.151026	-0.915842
H	-0.045605	-1.981552	-0.242113
H	1.283196	-1.239348	-1.154116
H	-0.368768	-1.260025	-1.840258
C	0.229298	1.308000	-1.232332
H	0.021214	2.279010	-0.764534
H	-0.407330	1.204624	-2.120619
H	1.277500	1.284090	-1.554225

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	H9	0.962901
O1	C5	1.407070
O2	O3	1.173142
C4	C6	1.324120
C4	C10	1.490069
C4	C5	1.517383
C5	C14	1.516257
C5	C18	1.506548
C6	H7	1.091563
C6	H8	1.092973
C10	H13	1.096672
C10	H12	1.099265
C10	H11	1.101248
C14	H16	1.097626
C14	H15	1.100820
C14	H17	1.098939
C18	H19	1.097722
C18	H21	1.096775
C18	H20	1.097741

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209344.603128532	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20934460312853E6	Eh
Nuclear Repulsion	NaN

Report data

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