dimepiperate_CONF1_gas

Title:	dimepiperate_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368405
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_CONF1_gas
S	0.032461	-1.653688	-0.436077
O	0.231108	-0.063441	1.661805
N	2.202765	-0.607886	0.688967
C	4.053487	1.152382	-0.631339
C	3.306228	0.057851	-1.389705
C	3.295412	1.577246	0.624164
C	2.948160	-1.092612	-0.456732
C	2.940348	0.365692	1.479469
C	-1.751216	-1.334144	-0.088096
C	0.850025	-0.642791	0.803219
C	-2.056589	0.151803	-0.166896
C	-2.468136	-2.059160	-1.235498
C	-2.153446	-1.995293	1.225521
C	-2.758079	0.810471	0.834804
C	-1.685248	0.882087	-1.295180
C	-3.087512	2.153309	0.712664
C	-2.010366	2.221765	-1.420308
C	-2.718020	2.865732	-0.414972
H	5.042781	0.778394	-0.345175
H	4.226684	2.012455	-1.281029
H	2.384583	0.457587	-1.823053
H	3.911996	-0.315909	-2.218500
H	3.892870	2.278470	1.211274
H	2.373003	2.097613	0.351316
H	2.394252	-1.869361	-0.981116
H	3.859921	-1.569753	-0.082393
H	3.851957	-0.118043	1.846328
H	2.348826	0.648685	2.345802
H	-2.253949	-3.128976	-1.221490
H	-2.189843	-1.669244	-2.213626
H	-3.544821	-1.928000	-1.120594
H	-1.880742	-3.049757	1.203803
H	-3.235859	-1.939971	1.361573
H	-1.671646	-1.536314	2.084154
H	-3.046088	0.286624	1.734779
H	-1.115663	0.401402	-2.081228
H	-3.629973	2.643223	1.510761
H	-1.707486	2.765920	-2.305607
H	-2.973609	3.912933	-0.509594

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	1.796157
S1	C9	1.845184
O2	C10	1.206596
N3	C10	1.358005
N3	C7	1.450241
N3	C8	1.454915
C4	C5	1.526929
C4	H20	1.091705
C4	H19	1.095655
C4	C6	1.526917
C5	H21	1.094079
C5	C7	1.523882
C5	H22	1.092498
C6	H24	1.093648
C6	H23	1.092414
C6	C8	1.524953
C7	H26	1.095035
C7	H25	1.088638
C8	H28	1.086516
C8	H27	1.095270
C9	C11	1.519046
C9	C13	1.524630
C9	C12	1.534977
C11	C14	1.389005
C11	C15	1.394358
C12	H29	1.091136
C12	H31	1.090714
C12	H30	1.089135
C13	H32	1.089373
C13	H33	1.092332
C13	H34	1.086298
C14	H35	1.080426
C14	C16	1.388041
C15	H36	1.083216
C15	C17	1.384231
C16	C18	1.384064
C16	H37	1.082238
C17	C18	1.387865
C17	H38	1.082403
C18	H39	1.082085

Total SCF energy

	Value	Units
Total Energy	-1112.51226707	Eh
Nuclear Repulsion	1525.84525550	Eh
Electronic Energy	-2638.35752258	Eh
One Electron Energy	-4550.69252128	Eh
Two Electron Energy	1912.33499871	Eh
Potential Energy	-2221.04824679	Eh
Kinetic Energy	1108.53597972	Eh
Virial Ratio	2.00358697
Dispersion correction	-0.019061245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.38421	-5.63592	0.74829
y	1.12634	-1.14941	-0.02308
z	-2.53492	2.02948	-0.50543
μ [Debye]			2.29597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.51226707	Eh
Final Single Point Energy	-1112.53132832
Nuclear Repulsion	1525.8452555	Eh
Dispersion correction	-0.019061245	Eh

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