/CRN_T ts262

Title:	/CRN_T ts262
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334833
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 ts262
O	-2.488518	-0.985897	-1.087948
O	-2.145141	-0.634516	0.210148
O	-2.870826	0.219532	0.652601
C	-0.377951	0.240422	-0.540055
C	0.772651	-0.318414	0.209665
C	-0.873558	1.610439	-0.513036
H	-0.299013	2.291130	0.129745
H	-1.907852	1.575502	-0.052246
H	-1.007201	2.046183	-1.511246
C	0.838798	-0.295820	-1.270132
H	0.749270	-1.237376	-1.820359
H	1.457543	0.462312	-1.761761
H	-1.215723	-0.526194	-1.120420
C	0.558883	-1.656466	0.859108
H	-0.115620	-2.284588	0.261120
H	0.109438	-1.538342	1.855383
H	1.514877	-2.187944	0.974642
C	1.649137	0.622650	0.976964
H	1.820786	1.559159	0.429192
H	2.629892	0.164682	1.169220
H	1.200128	0.873548	1.949413

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	1.387959
O2	O3	1.204899
C4	C6	1.457156
C4	H13	1.275298
C4	C5	1.482654
C4	C10	1.516919
C5	C14	1.502617
C5	C10	1.481446
C5	C18	1.497524
C6	H8	1.132834
C6	H9	1.097340
C6	H7	1.098457
C10	H11	1.094209
C10	H12	1.095130
C14	H16	1.099326
C14	H17	1.099882
C14	H15	1.098673
C18	H20	1.099353
C18	H21	1.100099
C18	H19	1.098438

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208815.3940002182	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20881539400022E6	Eh
Nuclear Repulsion	NaN

Report data

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