/CRN_T f697

Title:	/CRN_T f697
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334953
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 f697
O	-2.486693	0.712995	-1.207263
O	-1.207445	0.271212	-1.350823
C	-1.002491	-0.866036	-0.921955
C	-1.234390	1.470758	1.738324
H	-0.216556	1.780168	1.469766
H	-1.190257	0.548374	2.332822
H	-1.827246	1.323069	0.821463
C	-2.049573	-1.686517	-0.334853
H	-2.895556	-1.657149	-1.036884
H	-2.413750	-1.171752	0.565645
H	-1.694490	-2.699411	-0.121397
O	0.201015	-1.390885	-0.999194
O	1.093607	-0.565566	-1.651579
C	1.881436	0.097088	-0.731659
C	2.101618	1.373425	-0.978509
H	1.580026	1.867306	-1.799946
H	2.815356	1.938379	-0.378495
H	-1.698669	2.257758	2.344955
C	2.450941	-0.737276	0.349918
H	3.185929	-0.158982	0.920119
H	2.937868	-1.627714	-0.071863
H	1.669322	-1.079242	1.041406

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	1.360976
O2	C3	1.232585
C3	C8	1.454049
C3	O12	1.315241
C4	H5	1.097198
C4	H6	1.098256
C4	H18	1.096779
C4	H7	1.101783
C8	H11	1.094350
C8	H10	1.099320
C8	H9	1.099726
O12	O13	1.379666
O13	C14	1.380594
C14	C15	1.318503
C14	C19	1.479969
C15	H16	1.091208
C15	H17	1.090234
C19	H20	1.095336
C19	H21	1.099034
C19	H22	1.098192

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406405.6271608272	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40640562716083E6	Eh
Nuclear Repulsion	NaN

Report data

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