/CRN_T ts332

Title:	/CRN_T ts332
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334855
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 ts332
O	-0.591029	0.460787	-1.252687
O	-2.053619	-0.236416	-0.143909
O	-2.646608	-1.375517	-0.588255
C	0.342838	0.407077	0.937182
C	0.083141	-0.216132	-0.384998
C	-0.388420	1.676332	1.187101
H	-0.130031	2.447487	0.447667
H	-0.170223	2.063523	2.189482
H	-1.463800	1.476882	1.080182
C	1.171081	-0.153083	1.808936
H	1.684347	-1.095337	1.608601
H	-3.587748	-1.230652	-0.425248
H	1.354950	0.315220	2.778584
C	0.256260	-1.671886	-0.616207
H	-0.654299	-2.154141	-0.227687
H	1.145407	-2.084440	-0.127131
H	0.290156	-1.870028	-1.694332
C	1.130380	0.730159	-1.537080
H	1.283902	1.736776	-1.142707
H	0.974954	0.706490	-2.619533
H	1.968362	0.066899	-1.277960

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	C5	1.290584
O2	O3	1.358908
O3	H12	0.966076
C4	C10	1.326546
C4	C5	1.484584
C4	C6	1.486003
C5	C14	1.484133
C6	H8	1.096493
C6	H7	1.099185
C6	H9	1.098934
C10	H13	1.092397
C10	H11	1.091521
C14	H16	1.095435
C14	H17	1.096706
C14	H15	1.101196
C18	H19	1.091960
C18	H20	1.093810
C18	H21	1.099669
C18	O1	1.765415

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209053.1517802149	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20905315178021E6	Eh
Nuclear Repulsion	NaN

Report data

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