/CRN_T ts483

Title:	/CRN_T ts483
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334627
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 ts483
O	-0.108315	0.106354	1.896785
O	-0.894534	0.949036	1.155911
C	-1.657370	0.352778	0.305544
C	-2.562197	1.285465	-0.382047
H	-2.110243	2.281779	-0.427433
H	-3.507300	1.330448	0.179711
H	-2.757409	0.921776	-1.395258
C	-1.655862	-1.046946	0.130075
H	-1.276305	-1.635041	0.966853
H	-0.740803	-0.781640	-0.672768
H	-2.528506	-1.438467	-0.397088
O	-0.115427	0.283939	-1.388900
O	0.967619	0.915222	-0.814966
C	1.846871	0.106494	-0.246739
C	2.575260	0.594588	0.769552
H	2.457687	1.642065	1.058692
H	3.388063	0.011409	1.202063
H	0.816792	0.288614	1.552986
C	1.952737	-1.277766	-0.769287
H	1.883325	-1.256479	-1.864024
H	1.126762	-1.903574	-0.406984
H	2.899155	-1.730054	-0.452679

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	H18	1.003614
O1	O2	1.370090
O2	C3	1.288630
C3	C4	1.470169
C3	C8	1.410681
C4	H6	1.100371
C4	H5	1.094973
C4	H7	1.094063
C8	H11	1.092108
C8	H9	1.090925
C8	H10	1.245903
O12	O13	1.378735
O13	C14	1.322878
C14	C15	1.342250
C14	C19	1.483388
C15	H16	1.092993
C15	H17	1.089868
C19	H22	1.095679
C19	H20	1.097142
C19	H21	1.097786

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406313.0853177093	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40631308531771E6	Eh
Nuclear Repulsion	NaN

Report data

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