/CRN_T ts557

Title:	/CRN_T ts557
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335248
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 ts557
O	-0.705574	2.244902	0.090917
O	-1.113106	1.351843	-0.724141
C	-0.887309	0.086219	-0.156639
C	-1.517753	-0.901328	-1.097686
H	-1.189223	-0.705562	-2.124804
H	-2.611023	-0.812549	-1.045944
H	-1.242190	-1.927202	-0.825167
C	-1.426997	-0.004895	1.243887
H	-2.489526	0.274060	1.237284
H	-0.896469	0.667683	1.926692
H	-1.346085	-1.036216	1.608929
O	2.224584	0.059920	-1.715618
O	0.945001	0.124823	-1.562657
C	0.659562	0.041615	-0.187396
C	1.329543	1.322885	0.263678
H	1.042500	2.250600	-0.275772
H	2.307736	1.089393	-0.317239
H	1.435876	1.500421	1.337450
C	1.254086	-1.178117	0.460122
H	2.324225	-1.222814	0.232396
H	0.782062	-2.095568	0.083872
H	1.120081	-1.130114	1.547836

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	1.275914
O2	C3	1.405293
C3	C14	1.547820
C3	C8	1.503674
C3	C4	1.502756
C4	H6	1.098088
C4	H5	1.096005
C4	H7	1.096640
C8	H10	1.095465
C8	H9	1.098556
C8	H11	1.097008
O12	O13	1.290327
O13	C14	1.407033
C14	C19	1.503491
C14	C15	1.514594
C15	H18	1.093531
C15	H17	1.161398
C15	H16	1.110881
C19	H20	1.095013
C19	H22	1.096989
C19	H21	1.098220

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406198.5461567189	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40619854615672E6	Eh
Nuclear Repulsion	NaN

Report data

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