/CRN_T ts108

Title:	/CRN_T ts108
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334987
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 ts108
O	-3.914747	-0.760288	0.414307
O	-4.100913	0.433559	0.360811
O	-3.472823	1.074462	-0.454212
C	0.854018	0.643223	-0.236367
C	0.528423	-0.727465	-0.302088
C	2.229372	1.053725	0.175522
H	2.977042	0.714594	-0.556388
H	2.515478	0.619926	1.145805
H	2.312918	2.144813	0.252629
C	-0.167533	1.559373	-0.268570
H	-1.130873	0.807977	0.810599
H	-1.052731	1.399771	-0.888005
H	0.043753	2.607902	-0.035340
C	-0.794639	-1.080634	-0.387631
H	-1.516036	-0.489211	-0.955193
H	-1.342229	-0.072309	0.776998
H	-1.083404	-2.127079	-0.246204
C	1.566275	-1.747126	0.034474
H	1.999727	-1.580910	1.032476
H	2.399139	-1.712643	-0.683060
H	1.149782	-2.761661	0.009438

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	1.209458
O2	O3	1.212236
C4	C6	1.493238
C4	C5	1.410361
C4	C10	1.372565
C5	C18	1.493359
C5	C14	1.372056
C6	H8	1.100675
C6	H9	1.096995
C6	H7	1.099869
C10	H13	1.094738
C10	H12	1.092130
C14	H17	1.094730
C14	H15	1.091935
C18	H21	1.096985
C18	H19	1.100689
C18	H20	1.099866

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208835.4740440708	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20883547404407E6	Eh
Nuclear Repulsion	NaN

Report data

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