dimepiperate_CONF18_gas

Title:	dimepiperate_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368399
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_CONF18_gas
S	-0.060989	-1.572091	0.966531
O	0.385869	-0.831654	-1.526440
N	2.211732	-0.799644	-0.185254
C	3.604056	1.636034	0.447707
C	3.085479	1.348724	-0.959958
C	2.817306	0.860998	1.502408
C	3.013540	-0.152824	-1.214984
C	2.760055	-0.620290	1.147530
C	-1.794948	-1.271736	0.406572
C	0.891681	-0.995557	-0.443655
C	-1.959354	0.174216	-0.030954
C	-2.194664	-2.301454	-0.643852
C	-2.624080	-1.520726	1.673539
C	-1.568415	1.208941	0.819077
C	-2.533678	0.513168	-1.249365
C	-1.747329	2.534959	0.464056
C	-2.718481	1.841980	-1.607650
C	-2.326110	2.859185	-0.755089
H	4.660227	1.350215	0.508053
H	3.564047	2.707159	0.656269
H	2.086879	1.775172	-1.090852
H	3.730215	1.818375	-1.706600
H	3.270249	0.987757	2.488395
H	1.794139	1.243389	1.568559
H	2.592183	-0.372260	-2.192410
H	4.015986	-0.592206	-1.182830
H	3.767206	-1.049230	1.151716
H	2.187136	-1.181634	1.882844
H	-1.630519	-2.190754	-1.565205
H	-3.259485	-2.216260	-0.871587
H	-2.022746	-3.305216	-0.257416
H	-2.500270	-2.544552	2.029965
H	-3.679685	-1.368864	1.443840
H	-2.359255	-0.843878	2.484882
H	-1.098304	0.975559	1.766682
H	-2.831315	-0.257542	-1.945734
H	-1.432499	3.318483	1.141408
H	-3.163357	2.077712	-2.565629
H	-2.465742	3.894828	-1.036575

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	1.796829
S1	C9	1.846722
O2	C10	1.206289
N3	C7	1.456577
N3	C8	1.452288
N3	C10	1.359297
C4	H19	1.095824
C4	C5	1.527413
C4	H20	1.091974
C4	C6	1.527105
C5	C7	1.524749
C5	H21	1.093706
C5	H22	1.092580
C6	H23	1.092426
C6	H24	1.094290
C6	C8	1.524280
C7	H25	1.086764
C7	H26	1.094983
C8	H27	1.094696
C8	H28	1.088131
C9	C13	1.534491
C9	C12	1.524297
C9	C11	1.519617
C11	C14	1.395006
C11	C15	1.388979
C12	H31	1.089232
C12	H30	1.092229
C12	H29	1.086004
C13	H32	1.091141
C13	H33	1.090929
C13	H34	1.089281
C14	H35	1.083248
C14	C16	1.384332
C15	H36	1.080514
C15	C17	1.388619
C16	C18	1.387957
C16	H37	1.082513
C17	C18	1.384024
C17	H38	1.082224
C18	H39	1.082261

Total SCF energy

	Value	Units
Total Energy	-1112.51126269	Eh
Nuclear Repulsion	1541.30182333	Eh
Electronic Energy	-2653.81308603	Eh
One Electron Energy	-4581.56501017	Eh
Two Electron Energy	1927.75192414	Eh
Potential Energy	-2221.04461408	Eh
Kinetic Energy	1108.53335139	Eh
Virial Ratio	2.00358845
Dispersion correction	-0.019920747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.85522	-4.27162	0.58359
y	3.78389	-3.41482	0.36907
z	2.38713	-1.83247	0.55467
μ [Debye]			2.25125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.51126269	Eh
Final Single Point Energy	-1112.53118344
Nuclear Repulsion	1541.30182333	Eh
Dispersion correction	-0.019920747	Eh

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