dimepiperate_CONF13_gas

Title:	dimepiperate_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368403
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
dimepiperate_CONF13_gas
S	0.024356	-1.408186	1.108356
O	0.219084	-0.892677	-1.471372
N	2.185776	-0.865814	-0.346150
C	3.798270	1.491526	-0.014110
C	3.094195	1.177249	-1.332445
C	3.094886	0.825837	1.166541
C	2.897752	-0.326159	-1.495595
C	2.897494	-0.662218	0.901853
C	-1.755573	-1.173839	0.683265
C	0.836927	-1.003974	-0.441234
C	-1.988153	0.219385	0.124219
C	-2.235307	-2.307180	-0.216533
C	-2.460319	-1.297284	2.040848
C	-2.709389	0.430539	-1.043775
C	-1.525259	1.336427	0.819535
C	-2.968325	1.715255	-1.501721
C	-1.777933	2.618741	0.364140
C	-2.505157	2.815476	-0.801446
H	4.832007	1.131964	-0.063283
H	3.855603	2.570986	0.139043
H	2.115872	1.665167	-1.364488
H	3.670449	1.567034	-2.174717
H	3.671138	0.964317	2.084331
H	2.115099	1.284233	1.332316
H	2.349008	-0.561463	-2.403371
H	3.867675	-0.830253	-1.555851
H	3.867925	-1.161436	0.815947
H	2.380871	-1.146224	1.728484
H	-2.008001	-3.266059	0.248008
H	-1.766818	-2.284022	-1.196172
H	-3.318819	-2.255333	-0.344984
H	-2.289519	-2.278575	2.486569
H	-3.534325	-1.174114	1.896373
H	-2.131766	-0.539192	2.750479
H	-3.067585	-0.407980	-1.623417
H	-0.942707	1.201701	1.722746
H	-3.528228	1.850615	-2.417906
H	-1.405338	3.468426	0.921555
H	-2.703348	3.816806	-1.160411

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.795797
S1	C9	1.844930
O2	C10	1.206359
N3	C7	1.455803
N3	C8	1.451036
N3	C10	1.359236
C4	H20	1.091777
C4	C6	1.527032
C4	H19	1.095589
C4	C5	1.527252
C5	C7	1.524940
C5	H22	1.092439
C5	H21	1.093712
C6	H23	1.092512
C6	H24	1.094345
C6	C8	1.524248
C7	H25	1.086529
C7	H26	1.094757
C8	H27	1.094685
C8	H28	1.088338
C9	C13	1.534580
C9	C12	1.524547
C9	C11	1.519111
C11	C15	1.394818
C11	C14	1.388876
C12	H29	1.089456
C12	H31	1.092331
C12	H30	1.086145
C13	H32	1.091225
C13	H33	1.090657
C13	H34	1.089140
C14	H35	1.080464
C14	C16	1.388257
C15	H36	1.083193
C15	C17	1.384037
C16	C18	1.383978
C16	H37	1.082224
C17	C18	1.387858
C17	H38	1.082360
C18	H39	1.082034

Total SCF energy

	Value	Units
Total Energy	-1112.51169621	Eh
Nuclear Repulsion	1535.59557087	Eh
Electronic Energy	-2648.10726708	Eh
One Electron Energy	-4570.16258111	Eh
Two Electron Energy	1922.05531402	Eh
Potential Energy	-2221.05290487	Eh
Kinetic Energy	1108.54120866	Eh
Virial Ratio	2.00358172
Dispersion correction	-0.019572213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.57588	-4.89451	0.68137
y	3.23102	-2.90708	0.32394
z	1.65178	-1.18946	0.46232
μ [Debye]			2.24910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.51169621	Eh
Final Single Point Energy	-1112.53126842
Nuclear Repulsion	1535.59557087	Eh
Dispersion correction	-0.019572213	Eh

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