Se_26_P_1_26_O_P_1_26_O_sp_orca

Title:	Se_26_P_1_26_O_P_1_26_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487986
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20N2OSe
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

48
Se_26_P_1_26_O_P_1_26_O_sp_orca
O	0.253020	-0.557326	2.472499
Se	0.300146	0.587213	1.352277
N	-1.257508	0.479202	0.363512
C	-1.724184	-0.803410	-0.007052
C	-1.680470	-1.164135	-1.350363
C	-2.098338	-2.423826	-1.745487
C	-2.552273	-3.335015	-0.800995
C	-2.596307	-2.977348	0.537837
C	-2.186592	-1.713549	0.939739
C	-2.101891	1.604101	0.314781
C	-1.583570	2.853575	-0.022989
C	-2.404193	3.970434	-0.035855
C	-3.756300	3.855574	0.246627
C	-4.280704	2.606533	0.546781
C	-3.463653	1.489755	0.593876
N	1.395656	-0.157433	0.058029
C	2.091763	-1.367354	0.269488
C	1.422439	-2.559351	0.524353
C	2.145101	-3.728883	0.707585
C	3.528023	-3.727410	0.618921
C	4.195713	-2.539958	0.351687
C	3.484237	-1.364454	0.190435
C	1.652358	0.611026	-1.090231
C	1.591977	0.004582	-2.346249
C	1.822020	0.744635	-3.491764
C	2.096250	2.104301	-3.411998
C	2.162724	2.709424	-2.168403
C	1.961534	1.967877	-1.011978
H	-1.311188	-0.448417	-2.073281
H	-2.063466	-2.698712	-2.791423
H	-2.871958	-4.321749	-1.109063
H	-2.948670	-3.684087	1.277381
H	-2.214702	-1.436218	1.983875
H	-0.545707	2.949326	-0.316329
H	-1.983450	4.932915	-0.295937
H	-4.396808	4.726675	0.223014
H	-5.336250	2.498692	0.759556
H	-3.884347	0.524829	0.843685
H	0.343473	-2.581682	0.561827
H	1.615890	-4.650808	0.909181
H	4.083870	-4.645822	0.753650
H	5.275302	-2.526870	0.279488
H	4.005050	-0.436263	-0.008827
H	1.368707	-1.052530	-2.412786
H	1.776294	0.257448	-4.457004
H	2.265439	2.681628	-4.310711
H	2.397560	3.762766	-2.088567
H	2.077310	2.450410	-0.048959

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	Se2	1.602213
Se2	N16	1.851950
Se2	N3	1.848137
N3	C10	1.407393
N3	C4	1.414283
C4	C9	1.392332
C4	C5	1.391588
C5	H29	1.082235
C5	C6	1.384759
C6	H30	1.082017
C6	C7	1.388664
C7	H31	1.082011
C7	C8	1.386483
C8	H32	1.081927
C8	C9	1.388013
C9	H33	1.080705
C10	C15	1.394763
C10	C11	1.394249
C11	H34	1.082763
C11	C12	1.385988
C12	C13	1.386067
C12	H35	1.082145
C13	C14	1.387514
C13	H36	1.081492
C14	H37	1.082165
C14	C15	1.384552
C15	H38	1.081883
N16	C23	1.405321
N16	C17	1.411803
C17	C18	1.390614
C17	C22	1.394719
C18	C19	1.386946
C18	H39	1.079847
C19	C20	1.385762
C19	H40	1.081966
C20	H41	1.081942
C20	C21	1.388260
C21	C22	1.383477
C21	H42	1.082080
C22	H43	1.082816
C23	C28	1.393829
C23	C24	1.396066
C24	C25	1.383041
C24	H44	1.082480
C25	C26	1.389337
C25	H45	1.082188
C26	C27	1.384601
C26	H46	1.081488
C27	C28	1.388412
C27	H47	1.082151
C28	H48	1.083350

Total SCF energy

	Value	Units
Total Energy	-3508.87385003	Eh
Nuclear Repulsion	3240.74405011	Eh
Electronic Energy	-6749.61790014	Eh
One Electron Energy	-11297.64516045	Eh
Two Electron Energy	4548.02726031	Eh
Potential Energy	-7013.26379324	Eh
Kinetic Energy	3504.38994320	Eh
Virial Ratio	2.00127951
MP2 Energy	-3511.47748187	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.28570	5.14463	-0.14106
y	-9.51715	9.91120	0.39404
z	-25.43187	24.23605	-1.19582
μ [Debye]			3.22033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3508.87385003	Eh
Dispersion correction	-0.05213572	Eh
Final Single Point Energy	-3511.52961758	Eh
Nuclear Repulsion	3240.74405011	Eh
MP2 Energy	-3511.47748187	Eh

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