/CRN_T f251

Title:	/CRN_T f251
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334889
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 f251
O	-2.418258	-1.156866	-1.232498
O	-2.607187	-0.309368	-0.179133
O	-2.134692	-0.923624	0.940642
C	0.770514	-0.141619	-0.072071
C	0.405340	0.709159	-1.176584
C	0.629276	0.268240	1.381957
H	-3.173150	-1.764855	-1.169804
H	-1.183634	-0.704931	0.925769
H	0.664222	-0.539824	2.118526
C	0.991608	-1.596381	-0.374276
H	1.608953	-1.688732	-1.276995
H	0.029597	-2.086172	-0.580224
H	1.483165	-2.121312	0.458082
C	1.872893	0.583418	0.667529
H	2.766637	-0.013934	0.862390
H	-0.039724	1.090780	1.646351
H	2.074180	1.626406	0.408952
C	-0.230087	1.976576	-0.867004
H	-1.280418	1.637870	-0.998492
H	-0.073884	2.748718	-1.631669
H	-0.155352	2.406451	0.148552

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	1.365110
O1	H7	0.971310
O2	O3	1.361784
O3	H8	0.975992
C4	C10	1.502180
C4	C14	1.512589
C4	C5	1.441223
C4	C6	1.517277
C5	C18	1.451190
C6	C14	1.468444
C6	H9	1.093948
C6	H16	1.092720
C10	H12	1.098989
C10	H11	1.097518
C10	H13	1.100000
C14	H15	1.092511
C14	H17	1.093253
C18	H21	1.105320
C18	H20	1.097868
C18	H19	1.111398

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208990.2817284423	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20899028172844E6	Eh
Nuclear Repulsion	NaN

Report data

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