/CRN_T ts208

Title:	/CRN_T ts208
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334948
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 ts208
O	-0.948126	-0.121391	-3.432534
O	-0.998352	1.621193	-2.572657
O	-0.857580	1.244804	-1.381884
C	0.043230	0.144702	1.159278
C	0.443256	-0.288420	-0.039791
C	-0.607240	1.468106	1.396570
H	-0.375935	2.210896	0.625596
H	-0.283033	1.871186	2.366768
H	-1.702780	1.369470	1.440710
C	0.201237	-0.664753	2.401975
H	0.527610	-1.693903	2.219994
H	-0.757566	-0.709671	2.940459
H	0.921178	-0.188272	3.085695
C	1.164111	-1.577619	-0.277364
H	1.695265	-1.937236	0.610380
H	1.909371	-1.457082	-1.077535
H	0.471586	-2.366145	-0.610167
C	0.222242	0.420942	-1.310612
H	1.104577	0.860510	-1.806257
H	-1.902463	0.019194	-3.426777
H	-0.270586	-0.226513	-2.311847

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	H21	1.313792
O1	H20	0.964654
O2	O3	1.256752
O3	C18	1.360090
C4	C10	1.491469
C4	C5	1.336181
C4	C6	1.493593
C5	C18	1.472082
C5	C14	1.496030
C6	H9	1.100857
C6	H8	1.099485
C6	H7	1.095281
C10	H13	1.101282
C10	H11	1.094890
C10	H12	1.100585
C14	H15	1.095234
C14	H16	1.100098
C14	H17	1.100965
C18	H19	1.103358
C18	H21	1.290175

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209118.761756805	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2091187617568E6	Eh
Nuclear Repulsion	NaN

Report data

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