/CRN_T ts220

Title:	/CRN_T ts220
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334793
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 ts220
O	-1.517485	1.535213	0.527383
O	-2.437191	0.745483	0.668564
O	-1.745301	-0.937645	-0.088285
C	0.163747	0.260594	0.447510
C	-0.658500	-0.439683	-0.515852
C	1.234713	1.213640	0.067372
H	1.461048	1.210426	-1.003234
H	2.154100	1.037687	0.643019
H	0.859016	2.212279	0.330061
C	0.013042	-0.031334	1.898074
H	-0.939513	-0.547542	2.068856
H	0.002990	0.924488	2.434139
H	0.854642	-0.627846	2.278435
C	0.637999	-1.505051	-0.208276
H	0.294082	-2.176884	0.581449
H	1.680921	-1.196940	-0.063437
H	0.581470	-2.010989	-1.178779
C	-0.635314	0.000620	-1.954414
H	-1.197076	0.942419	-2.012409
H	-1.171239	-0.757714	-2.538363
H	0.363850	0.148779	-2.381811

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	1.220436
O3	C5	1.269612
C4	C6	1.483162
C4	C10	1.487303
C4	C5	1.447254
C5	C18	1.504614
C5	C14	1.706026
C6	H9	1.098833
C6	H7	1.094273
C6	H8	1.098910
C10	H11	1.096814
C10	H12	1.095929
C10	H13	1.099450
C14	H16	1.097085
C14	H17	1.095922
C14	H15	1.092384
C18	H19	1.098146
C18	H20	1.096942
C18	H21	1.096790

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209157.106845358	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20915710684536E6	Eh
Nuclear Repulsion	NaN

Report data

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