/CRN_T c342

Title:	/CRN_T c342
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335181
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 c342
O	-0.265894	0.611069	-1.492683
O	-2.250703	-1.315254	0.618163
O	-1.812055	-0.501114	-0.449533
C	-0.075989	0.470319	0.893572
C	-0.386940	-0.230640	-0.413173
C	-0.071343	1.795403	0.908319
H	-0.251126	2.371576	-0.002231
H	0.113502	2.343756	1.835032
H	-2.263618	0.359414	-0.358990
C	0.142804	-0.367625	2.100276
H	1.021877	-1.018713	1.989248
H	-0.743598	-1.007332	2.219970
H	0.286386	0.257690	2.989925
C	0.264491	-1.563563	-0.581304
H	-0.240758	-2.241779	0.118077
H	1.338388	-1.518788	-0.365188
H	0.097399	-1.920720	-1.605607
C	1.017291	0.816288	-1.989324
H	1.704199	1.174829	-1.204473
H	0.943197	1.583583	-2.768956
H	1.432492	-0.098400	-2.441119

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	C5	1.374216
O1	C18	1.391161
O2	O3	1.412519
O3	H9	0.976021
O3	C5	1.451009
C4	C6	1.325175
C4	C5	1.515129
C4	C10	1.485313
C5	C14	1.493089
C6	H7	1.092429
C6	H8	1.092545
C10	H13	1.096863
C10	H11	1.099551
C10	H12	1.099664
C14	H17	1.097578
C14	H16	1.096342
C14	H15	1.097446
C18	H19	1.102899
C18	H20	1.096384
C18	H21	1.101438

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209360.7812071347	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20936078120713E6	Eh
Nuclear Repulsion	NaN

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