/CRN_T c30

Title:	/CRN_T c30
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334936
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 c30
O	-2.074639	-0.168982	-0.598319
O	-1.747838	1.124166	-0.142583
O	-0.344001	0.634404	1.536380
C	-0.432883	0.756296	0.165801
C	-0.706615	-0.574518	-0.556021
C	0.561731	1.725416	-0.397165
H	0.338618	1.920657	-1.450360
H	1.589815	1.349202	-0.319294
H	0.486364	2.671743	0.155907
C	0.917077	0.473375	2.089855
H	0.779048	0.238052	3.152565
H	1.528803	1.388305	2.020703
H	1.478262	-0.357831	1.627929
C	-0.556641	-1.826700	0.249525
H	-0.896226	-1.655179	1.277260
H	0.484008	-2.179218	0.255168
H	-1.177561	-2.613659	-0.200474
C	-0.156173	-0.697172	-1.947507
H	-0.424510	0.180593	-2.547860
H	-0.584125	-1.583930	-2.434752
H	0.937487	-0.805019	-1.936756

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	1.409513
O1	C5	1.427494
O2	C4	1.399835
O3	C4	1.378856
O3	C10	1.386572
C4	C5	1.538513
C4	C6	1.498460
C5	C18	1.501421
C5	C14	1.496448
C6	H8	1.097523
C6	H9	1.098683
C6	H7	1.094129
C10	H13	1.104177
C10	H11	1.097170
C10	H12	1.102764
C14	H17	1.098792
C14	H15	1.095891
C14	H16	1.098749
C18	H21	1.099017
C18	H20	1.098586
C18	H19	1.096767

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209533.2522828982	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2095332522829E6	Eh
Nuclear Repulsion	NaN

Report data

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