/CRN_T ts382

Title:	/CRN_T ts382
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335032
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 ts382
O	-1.002691	-0.839818	1.132337
O	-1.877580	-0.574631	0.122912
C	-1.946043	0.629207	-0.252654
C	-2.899419	0.852775	-1.355291
H	-3.348293	-0.094527	-1.673594
H	-2.370770	1.318309	-2.198017
H	-3.684366	1.548606	-1.029842
C	-1.103160	1.631433	0.266087
H	-0.101592	1.363771	-0.408831
H	-0.792306	1.425095	1.294592
H	-1.428321	2.651725	0.045294
O	1.008605	0.839709	-1.136190
O	1.878920	0.574881	-0.122641
C	1.947089	-0.629131	0.252256
C	2.893088	-0.852151	1.361277
H	3.343102	0.094705	1.679271
H	3.677348	-1.552354	1.043833
H	2.356792	-1.312295	2.202210
C	1.108280	-1.632152	-0.271849
H	0.801291	-1.424868	-1.301289
H	0.105907	-1.366088	0.401087
H	1.434119	-2.652201	-0.050956

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	1.361872
O2	C3	1.262918
C3	C4	1.474692
C3	C8	1.408546
C4	H6	1.098353
C4	H5	1.095530
C4	H7	1.098290
C8	H11	1.093378
C8	H10	1.094088
C8	H9	1.237051
O12	O13	1.361934
O13	C14	1.262870
C14	C15	1.474646
C14	C19	1.408664
C15	H16	1.095523
C15	H17	1.098234
C15	H18	1.098414
C19	H21	1.236279
C19	H22	1.093374
C19	H20	1.094055

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406324.4332690963	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4063244332691E6	Eh
Nuclear Repulsion	NaN

Report data

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