/CRN_T ts275

Title:	/CRN_T ts275
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334753
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 ts275
O	-3.637526	-0.157976	0.450361
O	-3.512428	0.541646	1.645114
O	-2.238308	0.446196	2.048651
C	0.285437	0.065055	0.045351
C	1.347101	0.093996	-0.739880
C	-0.795099	0.899709	0.438193
H	-1.727625	0.901541	-0.136984
H	-0.658504	1.729228	1.136694
H	-3.848077	-1.055298	0.750514
C	-0.316386	-0.925045	0.978085
H	-1.336165	-0.477911	1.516463
H	0.330678	-1.152712	1.834949
H	-0.696289	-1.813173	0.454718
C	2.270184	-1.067517	-0.838184
H	1.945900	-1.902236	-0.204120
H	3.288928	-0.780701	-0.536351
H	2.335167	-1.426203	-1.876546
C	1.668601	1.286610	-1.571283
H	0.948904	2.101728	-1.421047
H	1.671679	1.026643	-2.640683
H	2.673827	1.666420	-1.334016

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	H9	0.969335
O1	O2	1.390163
O2	O3	1.339901
C4	C5	1.320816
C4	C10	1.487442
C4	C6	1.420750
C5	C18	1.488933
C5	C14	1.486895
C6	H8	1.093006
C6	H7	1.095645
C10	H11	1.236822
C10	H13	1.098640
C10	H12	1.097606
C14	H16	1.100548
C14	H17	1.100489
C14	H15	1.097247
C18	H19	1.097703
C18	H20	1.100550
C18	H21	1.100468

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208915.2119996182	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20891521199962E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License