/CRN_T f273

Title:	/CRN_T f273
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334891
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 f273
O	-2.906732	0.883863	-0.660972
O	-2.422498	0.943485	0.615514
O	-1.980391	-0.300006	0.950209
C	0.555070	-0.218707	-0.692295
C	0.984535	-0.000547	0.538715
C	0.062780	0.322457	-1.945204
H	-1.062003	-0.308521	0.596405
H	-3.789226	0.494888	-0.550101
H	0.771708	0.826724	-2.609059
C	0.221885	-1.167466	-1.740398
H	1.034951	-1.679131	-2.264807
H	-0.958532	0.717271	-1.965711
H	-0.693421	-1.759789	-1.637411
C	1.365361	-1.121296	1.444928
H	1.281362	-2.093490	0.943089
H	0.721996	-1.131967	2.338704
H	2.400048	-0.998901	1.798682
C	1.083279	1.379024	1.092440
H	0.801192	2.132016	0.346726
H	2.107561	1.586796	1.436314
H	0.421075	1.493296	1.964234

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	H8	0.970768
O1	O2	1.366549
O2	O3	1.361524
O3	H7	0.984219
C4	C5	1.321900
C4	C10	1.452472
C4	C6	1.450858
C5	C18	1.489825
C5	C14	1.490748
C6	C10	1.512326
C6	H12	1.095160
C6	H9	1.094335
C10	H13	1.095097
C10	H11	1.094478
C14	H17	1.100318
C14	H16	1.101303
C14	H15	1.097296
C18	H20	1.100260
C18	H19	1.096658
C18	H21	1.100726

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209219.2437055337	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20921924370553E6	Eh
Nuclear Repulsion	NaN

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