/CRN_T f224

Title:	/CRN_T f224
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334663
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 f224
O	-1.996666	0.295368	-0.300197
O	-2.066842	1.198375	0.734553
O	-0.301434	-1.766112	1.735740
C	0.407729	0.582091	-0.350540
C	-0.742336	-0.062025	-0.630684
C	0.531901	1.972292	0.175762
H	0.867188	1.973125	1.227168
H	-0.405020	2.531212	0.124402
H	1.302175	2.502036	-0.403968
C	1.703000	-0.070942	-0.715352
H	1.663497	-1.166652	-0.656862
H	2.497649	0.267120	-0.034072
H	2.024103	0.200935	-1.734341
C	-0.802454	-1.351600	-1.363964
H	-0.128737	-1.369443	-2.228359
H	-1.830988	-1.516946	-1.706536
H	-0.523573	-2.182418	-0.695120
C	-0.261734	-0.470604	1.801295
H	-1.518209	0.681631	1.428899
H	0.808823	-0.198170	1.898235
H	-1.228073	-2.049273	1.693943

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	1.345472
O1	O2	1.375156
O2	H19	1.024763
O3	C18	1.297773
O3	H21	0.969839
C4	C6	1.491667
C4	C10	1.495750
C4	C5	1.347597
C5	C14	1.484695
C6	H7	1.103573
C6	H9	1.100017
C6	H8	1.092177
C10	H12	1.099953
C10	H11	1.097981
C10	H13	1.102435
C14	H17	1.102445
C14	H16	1.096620
C14	H15	1.096080
C18	H20	1.108923

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209283.1120512756	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20928311205128E6	Eh
Nuclear Repulsion	NaN

Report data

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