/CRN_T ts178

Title:	/CRN_T ts178
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334816
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 ts178
O	-0.464460	0.999188	1.326954
O	-2.285689	0.751552	0.369356
O	-1.619003	0.408585	-0.715008
C	0.151528	0.652126	0.221921
C	-0.547966	-0.488899	-0.430622
C	0.803409	1.716162	-0.597857
H	0.089963	2.092089	-1.341868
H	1.699497	1.343642	-1.112958
H	1.081104	2.550752	0.057453
C	1.023494	0.405857	1.766216
H	0.963232	0.925041	2.732294
H	1.985478	0.696310	1.312193
H	0.947328	-0.675758	1.905313
C	-0.983081	-1.607349	0.464188
H	-1.413174	-1.195041	1.383362
H	-0.148480	-2.287884	0.681808
H	-1.768321	-2.178042	-0.048748
C	0.018624	-0.936240	-1.741262
H	0.170458	-0.087008	-2.418353
H	-0.680480	-1.632371	-2.221794
H	0.976538	-1.452710	-1.592587

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	C4	1.311866
O1	C10	1.661023
O2	O3	1.318311
O3	C5	1.425999
C4	C10	1.790480
C4	C6	1.493036
C4	C5	1.488973
C5	C18	1.496301
C5	C14	1.496977
C6	H7	1.097214
C6	H9	1.096853
C6	H8	1.098669
C10	H12	1.102685
C10	H13	1.093179
C10	H11	1.098404
C14	H16	1.098656
C14	H15	1.095381
C14	H17	1.097905
C18	H20	1.097385
C18	H21	1.098383
C18	H19	1.096677

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209137.61949782	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20913761949782E6	Eh
Nuclear Repulsion	NaN

Report data

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