Se_26_R_1_26_R_1_26_sp_orca

Title:	Se_26_R_1_26_R_1_26_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487989
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20N2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

47
Se_26_R_1_26_R_1_26_sp_orca
N	-1.345776	-0.060054	0.557465
C	-2.228561	0.585626	1.438857
C	-3.602129	0.516883	1.151667
C	-4.501232	1.071173	2.034529
C	-4.053115	1.694557	3.199708
C	-2.693386	1.773439	3.475473
C	-1.773698	1.232757	2.597441
C	-1.478798	0.076885	-0.827125
C	-1.345864	-1.035411	-1.669985
C	-1.515094	-0.873012	-3.027993
C	-1.803277	0.387277	-3.553504
C	-1.925170	1.489831	-2.716511
C	-1.760923	1.346160	-1.352572
Se	0.060730	-0.888966	1.292147
N	1.377648	-0.440200	0.165904
C	2.292467	-1.449749	-0.172950
C	1.897623	-2.789145	-0.310978
C	2.855101	-3.755858	-0.549374
C	4.192374	-3.399128	-0.675634
C	4.578553	-2.062785	-0.564927
C	3.642301	-1.085709	-0.313931
C	1.409610	0.804852	-0.469320
C	1.598282	0.844671	-1.858158
C	1.666071	2.069047	-2.494115
C	1.538816	3.243149	-1.761918
C	1.340038	3.199566	-0.381252
C	1.270570	1.987186	0.270764
H	-3.950936	-0.007261	0.271722
H	-5.560837	1.001284	1.831635
H	-4.767564	2.125959	3.887398
H	-2.349031	2.282849	4.364504
H	-0.717511	1.367931	2.793241
H	-1.194697	-2.026069	-1.258518
H	-1.460090	-1.731641	-3.682889
H	-1.947477	0.501718	-4.619413
H	-2.150489	2.463052	-3.129599
H	-1.837975	2.203216	-0.696427
H	0.854256	-3.078236	-0.291283
H	2.555336	-4.787813	-0.665885
H	4.936213	-4.159715	-0.869835
H	5.621591	-1.792252	-0.652404
H	3.949223	-0.056800	-0.179621
H	1.680752	-0.074060	-2.423872
H	1.820792	2.109738	-3.563216
H	1.608240	4.199799	-2.261994
H	1.276996	4.118509	0.185029
H	1.192613	1.956914	1.350758

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	Se14	1.790283
N1	C2	1.404658
N1	C8	1.397690
C2	C3	1.404953
C2	C7	1.402853
C3	H28	1.081987
C3	C4	1.376615
C4	H29	1.081117
C4	C5	1.395370
C5	C6	1.389652
C5	H30	1.081417
C6	C7	1.381703
C6	H31	1.080951
C7	H32	1.082654
C8	C9	1.401887
C8	C13	1.402408
C9	H33	1.083310
C9	C10	1.378114
C10	H34	1.081276
C10	C11	1.395543
C11	H35	1.081690
C11	C12	1.389619
C12	C13	1.381285
C12	H36	1.081004
C13	H37	1.082131
Se14	N15	1.789996
N15	C16	1.403889
N15	C22	1.398101
C16	C17	1.403187
C16	C21	1.405152
C17	C18	1.381351
C17	H38	1.082856
C18	C19	1.389783
C18	H39	1.080909
C19	C20	1.395422
C19	H40	1.081436
C20	H41	1.081096
C20	C21	1.376315
C21	H42	1.082079
C22	C27	1.401774
C22	C23	1.402160
C23	H43	1.082081
C23	C24	1.381352
C24	H44	1.081005
C24	C25	1.389540
C25	H45	1.081700
C25	C26	1.395583
C26	H46	1.081251
C26	C27	1.378338
C27	H47	1.083227

Total SCF energy

	Value	Units
Total Energy	-3433.21756396	Eh
Nuclear Repulsion	3027.21298267	Eh
Electronic Energy	-6460.43054663	Eh
One Electron Energy	-10713.72039732	Eh
Two Electron Energy	4253.28985069	Eh
Potential Energy	-6862.09307181	Eh
Kinetic Energy	3428.87550785	Eh
Virial Ratio	2.00126632
MP2 Energy	-3435.70512688	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03793	1.02678	-0.01115
y	15.35035	-14.95242	0.39793
z	-22.30526	21.70952	-0.59573
μ [Debye]			1.82120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3433.21756396	Eh
Dispersion correction	-0.05227454	Eh
Final Single Point Energy	-3435.75740142	Eh
Nuclear Repulsion	3027.21298267	Eh
MP2 Energy	-3435.70512688	Eh

Report data

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