/CRN_T ts238

Title:	/CRN_T ts238
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334633
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 ts238
O	-0.800132	1.891602	-0.911743
O	-1.399436	0.831259	-0.475317
O	-1.773027	1.085224	0.860117
C	0.893285	0.210332	0.229459
C	-0.129481	-0.572270	-0.358487
C	1.308405	1.245467	-0.537344
H	1.279372	1.227919	-1.623275
H	1.875528	2.069186	-0.092201
H	-1.429876	2.000846	0.898582
C	1.138759	0.174190	1.703155
H	1.934265	0.879535	1.975969
H	1.459886	-0.823312	2.036499
H	0.235765	0.441055	2.270968
C	-0.863524	-1.565530	0.464852
H	-0.978122	-1.241778	1.504079
H	-0.308364	-2.516490	0.450074
H	-1.858303	-1.752923	0.039711
C	-0.143115	-0.841564	-1.826157
H	-0.140211	0.093926	-2.396938
H	-1.042185	-1.404350	-2.106056
H	0.740511	-1.432326	-2.105948

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	1.293816
O2	O3	1.409771
O3	H9	0.978568
C4	C10	1.494437
C4	C5	1.415696
C4	C6	1.353447
C5	C18	1.492234
C5	C14	1.484342
C6	H8	1.094666
C6	H7	1.086461
C10	H13	1.099558
C10	H12	1.099659
C10	H11	1.097619
C14	H16	1.101247
C14	H15	1.094504
C14	H17	1.097928
C18	H19	1.095874
C18	H20	1.096995
C18	H21	1.099127

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209135.1943754083	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20913519437541E6	Eh
Nuclear Repulsion	NaN

Report data

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