/CRN_T ts709

Title:	/CRN_T ts709
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334946
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T ts709
O	0.141018	-0.104374	-1.483616
O	-0.796211	0.958102	-1.305964
C	-1.735233	0.543800	-0.344208
C	-1.954582	1.690236	0.602580
H	-2.174561	2.603310	0.034666
H	-1.055465	1.867569	1.208384
H	-2.800563	1.488970	1.273662
C	-1.261676	-0.717285	0.345410
H	-1.306100	-1.596261	-0.308126
H	-2.683704	0.278534	-0.846095
H	-1.819994	-0.904215	1.269690
O	0.666882	-1.816067	1.028000
O	0.103756	-0.553927	0.718281
C	0.939104	-0.170432	-0.410465
C	1.735133	1.030924	-0.071464
H	1.142881	1.958066	-0.067220
H	2.528725	1.135411	-0.824852
H	2.213136	0.889527	0.906242
C	1.819448	-1.957380	-0.296158
H	1.501533	-2.213399	-1.316709
H	1.986406	-2.931406	0.228445
H	2.810066	-1.479704	-0.340485

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	C14	1.339014
O1	O2	1.427870
O2	C3	1.406550
C3	C4	1.502943
C3	C8	1.513329
C3	H10	1.105375
C4	H6	1.098571
C4	H7	1.098427
C4	H5	1.097553
C8	O13	1.424824
C8	H11	1.095881
C8	H9	1.096212
O12	O13	1.416346
O13	C14	1.455658
C14	C15	1.480488
C15	H16	1.100169
C15	H17	1.099227
C15	H18	1.097446
C19	H21	1.118843
C19	O12	1.761184
C19	H22	1.100665
C19	H20	1.099155

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406090.3195928845	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40609031959288E6	Eh
Nuclear Repulsion	NaN

Report data

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