/CRN_T f432

Title:	/CRN_T f432
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335263
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 f432
O	2.289344	0.374215	0.880180
O	-0.740551	0.062363	1.114095
C	-1.588986	0.022780	0.252504
C	-1.951451	1.226988	-0.542571
H	-1.400351	1.096705	-1.488967
H	-1.610645	2.138134	-0.037892
H	-3.025907	1.281638	-0.757787
C	-2.263126	-1.256992	-0.108115
H	-2.099388	-2.003523	0.677855
H	-1.782808	-1.590977	-1.039369
H	-3.336422	-1.124622	-0.294075
O	0.291773	-0.387354	-1.768674
O	1.059420	0.350385	-0.908832
C	1.645990	-0.288640	-0.016516
C	2.068387	1.767582	0.942038
H	0.992223	1.940065	1.080914
H	2.412052	2.256008	0.020740
H	2.636917	2.131026	1.803207
C	1.635451	-1.743709	0.037499
H	1.632933	-2.120919	-0.991792
H	0.673066	-2.021722	0.491137
H	2.462077	-2.109432	0.654420

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	C15	1.412133
O1	C14	1.287379
O2	C3	1.209854
C3	C4	1.487831
C3	C8	1.490748
C4	H6	1.095918
C4	H5	1.102883
C4	H7	1.097160
C8	H11	1.097299
C8	H9	1.096297
C8	H10	1.099766
O12	O13	1.368528
O13	C14	1.244446
C14	C19	1.456109
C15	H16	1.098711
C15	H17	1.097933
C15	H18	1.094042
C19	H21	1.099666
C19	H22	1.094375
C19	H20	1.096236

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406736.8933507616	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40673689335076E6	Eh
Nuclear Repulsion	NaN

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