/CRN_T c528

Title:	/CRN_T c528
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334997
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 c528
O	-2.359496	1.357226	-0.665443
O	-0.993559	1.351594	-0.448051
C	-0.608142	0.042906	-0.103042
C	-0.882094	-0.906590	-1.263557
H	-1.481945	-0.385516	-2.025458
H	-2.419624	1.816694	-1.514079
H	-1.403729	-1.824686	-0.961902
C	-1.252357	-0.336842	1.201001
H	-2.342048	-0.254420	1.102176
H	-0.929808	0.350271	1.995512
H	-1.002392	-1.363638	1.492506
O	0.369515	-1.285203	-1.761517
O	1.195729	-0.213129	-1.476755
C	0.928143	0.056947	-0.117765
C	1.540329	1.394035	0.183652
H	1.184695	2.145004	-0.529086
H	2.633636	1.318707	0.116469
H	1.272438	1.717115	1.197924
C	1.515610	-1.037809	0.739029
H	2.597981	-1.077886	0.559048
H	1.092326	-2.014791	0.472694
H	1.344793	-0.849989	1.806643

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	1.383139
O1	H6	0.966907
O2	C3	1.407211
C3	C8	1.503246
C3	C4	1.524266
C3	C14	1.536420
C4	O12	1.399228
C4	H7	1.098181
C4	H5	1.100833
C8	H9	1.097263
C8	H11	1.096251
C8	H10	1.098822
O12	O13	1.383135
O13	C14	1.411169
C14	C15	1.501142
C14	C19	1.509207
C15	H18	1.097677
C15	H17	1.097956
C15	H16	1.094726
C19	H20	1.097965
C19	H22	1.097386
C19	H21	1.097541

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406618.177534077	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40661817753408E6	Eh
Nuclear Repulsion	NaN

Report data

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