/CRN_T f667

Title:	/CRN_T f667
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335066
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 f667
O	1.625332	0.186406	-2.415234
O	-1.339575	-0.171155	1.804677
C	-2.422564	-0.025795	2.290183
C	-3.165910	-1.082210	3.020048
H	-2.563202	-1.995486	3.086547
H	-4.110008	-1.293640	2.496988
H	-3.429260	-0.723737	4.025384
C	2.935855	0.618364	-2.366423
H	3.636148	-0.238006	-2.412517
H	3.153870	1.347478	-3.160324
H	-2.942446	0.960269	2.204895
O	3.044948	1.273837	-1.150318
O	2.335235	0.404796	-0.339810
C	1.157519	0.192968	-1.086625
C	0.617251	-1.146563	-0.699623
H	1.396120	-1.907748	-0.828243
H	-0.232733	-1.389444	-1.349210
H	0.267348	-1.128184	0.340106
C	0.186866	1.322682	-0.895454
H	-0.619261	1.243506	-1.635853
H	0.710902	2.275353	-1.042883
H	-0.242433	1.276309	0.113689

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	1.408578
O1	C8	1.380740
O2	C3	1.195705
C3	H11	1.117977
C3	C4	1.483671
C4	H5	1.096244
C4	H7	1.099344
C4	H6	1.099825
C8	O12	1.385805
C8	H10	1.099735
C8	H9	1.107206
O12	O13	1.384142
O13	C14	1.410538
C14	C15	1.495327
C14	C19	1.501655
C15	H18	1.097181
C15	H16	1.096623
C15	H17	1.097008
C19	H22	1.097642
C19	H20	1.097406
C19	H21	1.097239

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406814.0711748432	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40681407117484E6	Eh
Nuclear Repulsion	NaN

Report data

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