/CRN_T ts83

Title:	/CRN_T ts83
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335178
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T ts83
O	-2.917500	2.276621	-0.026646
O	-2.274345	1.665265	1.009249
O	-1.839230	0.459870	0.546200
C	0.439586	-0.118884	-0.790604
C	0.970375	-0.256788	0.504810
C	-0.501416	0.870056	-0.928692
H	-0.423032	1.830651	-0.413924
H	-3.776159	1.824464	-0.047476
H	-1.159685	0.885115	-1.801520
C	0.624029	-1.185567	-1.820956
H	0.250894	-2.167790	-1.490183
H	1.683861	-1.315066	-2.086293
H	0.093418	-0.927024	-2.746170
C	1.791719	-1.455123	0.814772
H	2.087878	-1.488463	1.869292
H	2.699243	-1.453532	0.193348
H	1.247663	-2.378502	0.568473
C	0.529658	0.570947	1.539383
H	-0.766707	0.356080	1.230306
H	0.335347	1.631518	1.329580
H	0.904400	0.376151	2.547052

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	1.363995
O1	H8	0.970657
O2	O3	1.362614
O3	H19	1.276354
C4	C10	1.494476
C4	C5	1.406716
C4	C6	1.372063
C5	C18	1.396323
C5	C14	1.485493
C6	H9	1.093331
C6	H7	1.092645
C10	H12	1.100190
C10	H11	1.101546
C10	H13	1.097457
C14	H17	1.099676
C14	H15	1.095826
C14	H16	1.099896
C18	H20	1.098447
C18	H21	1.092599
C18	H19	1.349910

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209053.1582967706	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20905315829677E6	Eh
Nuclear Repulsion	NaN

Report data

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