/CRN_T ts564

Title:	/CRN_T ts564
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334679
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 ts564
O	-2.056349	-0.213303	-1.987254
O	-1.535560	-0.625582	-0.944636
C	-1.793400	0.093263	0.214492
C	-1.795035	-0.875021	1.357384
H	-0.931322	-1.547255	1.278861
H	-2.714885	-1.477485	1.369897
H	-1.722268	-0.330854	2.307217
C	-2.945236	1.026098	0.065253
H	-3.844009	0.472964	-0.247623
H	-2.741387	1.788570	-0.694670
H	-3.136746	1.514549	1.028551
O	0.347702	0.376275	-0.675206
O	1.486922	0.816141	-1.163391
C	2.594416	0.221005	-0.645445
C	3.766929	0.662443	-1.077352
H	3.809877	1.471561	-1.808045
H	4.693276	0.220847	-0.712512
H	-0.785620	0.700433	0.246336
C	2.372921	-0.865123	0.333885
H	1.751148	-1.655914	-0.106042
H	1.841946	-0.489005	1.218207
H	3.336680	-1.284609	0.642093

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	1.236223
O2	C3	1.388091
C3	H18	1.176983
C3	C8	1.489691
C3	C4	1.497925
C4	H7	1.097085
C4	H6	1.099657
C4	H5	1.097298
C8	H11	1.096906
C8	H10	1.095629
C8	H9	1.100746
O12	O13	1.315153
O13	C14	1.359778
C14	C15	1.325217
C14	C19	1.479128
C15	H16	1.091068
C15	H17	1.089144
C19	H22	1.095351
C19	H21	1.097918
C19	H20	1.097947

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406143.7789646888	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40614377896469E6	Eh
Nuclear Repulsion	NaN

Report data

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