/CRN_T ts541

Title:	/CRN_T ts541
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334911
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 ts541
O	-1.438624	0.764852	-1.594111
O	-0.762440	0.559509	-0.456487
C	-1.397588	0.095088	0.544598
C	-0.692596	-0.117123	1.806013
H	0.389399	-0.226932	1.645036
H	-1.138243	-0.964954	2.340593
H	-0.832630	0.782626	2.428689
C	-2.806641	-0.141931	0.311822
H	-2.896547	-0.844155	-0.534175
H	-3.229350	0.787663	-0.106764
H	-3.325546	-0.492981	1.208122
O	2.895720	1.465236	-0.259513
O	2.755023	0.371107	-1.083572
C	1.503603	0.142475	-1.101386
C	1.022476	-1.032181	-1.861705
H	1.742517	-1.239331	-2.661767
H	0.035714	-0.829462	-2.295168
H	0.976652	-1.920386	-1.214904
C	0.788097	0.998777	-0.314977
H	0.724518	2.038602	-0.023337
H	2.863089	0.198032	1.355832
H	2.823401	-0.394532	1.867160

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	1.339246
O2	C3	1.273291
O2	C19	1.617760
C3	C4	1.460553
C3	C8	1.447685
C4	H5	1.099402
C4	H7	1.103125
C4	H6	1.096902
C8	H11	1.093550
C8	H9	1.103138
C8	H10	1.103650
O12	O13	1.376948
O13	C14	1.272259
C14	C15	1.479657
C14	C19	1.365153
C15	H18	1.099709
C15	H16	1.096115
C15	H17	1.096670
C19	H20	1.081819

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405957.9852575206	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40595798525752E6	Eh
Nuclear Repulsion	NaN

Report data

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