/CRN_T c254

Title:	/CRN_T c254
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334682
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 c254
O	-2.072657	-0.720490	-1.196872
O	-2.453082	-0.523550	0.100742
O	-1.564834	-1.172713	0.905018
C	0.532038	-0.199289	0.084525
C	0.278537	0.689182	-1.068318
C	-0.488520	-0.323748	1.200262
H	-2.437729	-1.593267	-1.416858
H	-0.879386	0.653861	1.522613
H	-0.016310	-0.802188	2.071243
C	0.991781	-1.570552	-0.357830
H	1.795701	-1.468384	-1.097452
H	0.162165	-2.108018	-0.832426
H	1.352732	-2.171937	0.491379
C	1.717659	0.607369	0.626006
H	2.344787	-0.044405	1.250586
H	1.390724	1.471076	1.221962
H	2.344084	0.978212	-0.201792
C	-0.532137	1.871573	-0.817634
H	-1.478730	1.512760	-1.268875
H	-0.232035	2.729643	-1.434205
H	-0.754788	2.184867	0.217928

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	1.366497
O1	H7	0.971294
O2	O3	1.362812
O3	C6	1.402271
C4	C10	1.512417
C4	C14	1.532839
C4	C5	1.477393
C4	C6	1.517200
C5	C18	1.455364
C6	H9	1.100226
C6	H8	1.101092
C10	H13	1.101411
C10	H11	1.097163
C10	H12	1.096528
C14	H15	1.099181
C14	H16	1.099109
C14	H17	1.102354
C18	H21	1.104588
C18	H20	1.098410
C18	H19	1.108333

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209042.698426436	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20904269842644E6	Eh
Nuclear Repulsion	NaN

Report data

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