/CRN_T f410

Title:	/CRN_T f410
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335174
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 f410
O	-0.449923	1.661678	0.133998
O	-0.822366	0.480341	0.737205
C	-1.236220	-0.447473	-0.226899
C	-1.800014	-1.593029	0.560887
H	-1.102242	-1.898804	1.346956
H	-1.969678	-2.445378	-0.107822
H	-2.749434	-1.291087	1.018773
C	-2.201848	0.135338	-1.215678
H	-1.705186	0.887175	-1.837302
H	-3.026879	0.615240	-0.675844
H	-2.597575	-0.661459	-1.856640
O	0.766182	-1.535417	-0.216080
O	-0.115058	-0.805630	-0.983909
C	2.519900	0.910656	0.463719
C	2.775045	0.908767	-0.811239
H	0.402228	1.446872	-0.289804
H	2.494646	0.047888	-1.427377
H	3.282574	1.755791	-1.281336
C	2.221324	0.900493	1.728878
H	1.133656	-0.878304	0.405187
H	1.257683	1.298222	2.063939
H	2.923185	0.508119	2.470389

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	1.377726
O1	H16	0.975660
O2	C3	1.400576
C3	O13	1.399409
C3	C8	1.499930
C3	C4	1.500257
C4	H5	1.094664
C4	H7	1.096461
C4	H6	1.096566
C8	H10	1.096541
C8	H9	1.094691
C8	H11	1.096503
O12	O13	1.377946
O12	H20	0.976119
C14	C15	1.300239
C14	C19	1.299953
C15	H18	1.093631
C15	H17	1.095154
C19	H22	1.093803
C19	H21	1.095015

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406461.8383338654	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40646183833387E6	Eh
Nuclear Repulsion	NaN

Report data

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