/CRN_T ts302

Title:	/CRN_T ts302
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335038
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 ts302
O	-3.152372	-1.589248	-0.657512
O	-3.077917	-0.358395	-0.046416
O	-2.956426	-0.568475	1.288627
C	1.248459	0.726359	0.223849
C	0.425406	-0.282334	-0.059440
C	1.879001	1.573927	-0.820990
H	1.582848	1.283019	-1.836309
H	2.977156	1.524153	-0.759871
H	1.602364	2.629627	-0.674411
C	1.614494	1.000817	1.639623
H	0.886873	0.540032	2.325784
H	1.644177	2.083267	1.833006
H	2.609777	0.602456	1.892170
C	-0.329985	-1.142328	0.761445
H	-1.965459	-0.751558	1.365128
H	-0.018683	-2.193346	0.590542
H	-4.047940	-1.891838	-0.438473
C	-0.107742	-0.720519	-1.401752
H	-0.448777	0.163608	-1.954660
H	-1.011666	-1.351174	-1.296416
H	0.646412	-1.278050	-1.973926

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	H17	0.970351
O1	O2	1.376220
O2	O3	1.356921
O3	H15	1.010637
C4	C5	1.332340
C4	C10	1.487859
C4	C6	1.485814
C5	C18	1.509323
C5	C14	1.408566
C6	H7	1.096908
C6	H9	1.101143
C6	H8	1.100980
C10	H13	1.101390
C10	H11	1.101168
C10	H12	1.099989
C14	H16	1.109395
C18	H19	1.097130
C18	H20	1.107204
C18	H21	1.098623

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208986.7790632665	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20898677906327E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License