/CRN_T c123

Title:	/CRN_T c123
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335004
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 c123
O	-1.672319	0.941627	0.871134
O	-1.289666	1.676740	-0.193399
O	-1.956601	1.182048	-1.328651
C	0.842919	0.387997	0.048955
C	0.184864	-0.898208	-0.415622
C	0.141483	1.634843	-0.430444
H	0.223913	1.796236	-1.510569
H	1.806631	0.445657	-0.486396
H	0.509785	2.520253	0.103747
C	1.156840	0.445003	1.528076
H	1.773016	-0.409450	1.836405
H	0.229257	0.462672	2.111363
H	1.726003	1.356814	1.760093
C	-0.315902	-1.844113	0.618891
H	-1.054529	-1.334051	1.251611
H	0.499158	-2.196053	1.266721
H	-0.781098	-2.721748	0.152728
C	0.089072	-1.172419	-1.709466
H	0.462634	-0.487286	-2.476587
H	-2.201266	0.312792	-0.940678
H	-0.374195	-2.099354	-2.057912

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	1.349091
O2	C6	1.451252
O2	O3	1.406528
O3	H20	0.982848
C4	C5	1.517627
C4	H8	1.103932
C4	C10	1.513142
C4	C6	1.508794
C5	C18	1.326047
C5	C14	1.488529
C6	H9	1.097706
C6	H7	1.095222
C10	H11	1.097646
C10	H13	1.099626
C10	H12	1.095877
C14	H17	1.097250
C14	H15	1.098211
C14	H16	1.099031
C18	H21	1.093270
C18	H19	1.094272

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209139.8937594818	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20913989375948E6	Eh
Nuclear Repulsion	NaN

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