Se_26_P_1_26_F_1_P_1_26_F_1_sp_orca

Title:	Se_26_P_1_26_F_1_P_1_26_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487980
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20FN2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

48
Se_26_P_1_26_F_1_P_1_26_F_1_sp_orca
F	0.973645	-0.598628	2.284399
Se	0.442645	0.607676	1.138629
N	1.353380	0.234010	-0.299473
C	1.223395	-0.961309	-1.075785
C	1.332922	-2.215752	-0.492848
C	1.195398	-3.342414	-1.290739
C	0.972749	-3.214679	-2.652805
C	0.890314	-1.953012	-3.227093
C	1.009601	-0.821645	-2.441095
C	2.357658	1.204310	-0.636629
C	3.695092	0.834146	-0.584055
C	4.663430	1.764761	-0.917186
C	4.299536	3.055475	-1.281250
C	2.962693	3.416350	-1.328084
C	1.982402	2.484678	-1.017587
N	-1.140776	-0.086601	0.774197
C	-2.075963	-0.112139	1.864792
C	-3.047868	0.878326	1.951338
C	-3.984700	0.825824	2.968499
C	-3.945107	-0.204446	3.898587
C	-2.972172	-1.187890	3.807730
C	-2.033392	-1.149331	2.787826
C	-1.625070	-0.222560	-0.565937
C	-1.772372	0.887957	-1.386155
C	-2.276504	0.729360	-2.668244
C	-2.647854	-0.529347	-3.115852
C	-2.512595	-1.632313	-2.283479
C	-1.994974	-1.484664	-1.008230
H	1.540144	-2.327736	0.562045
H	1.282072	-4.323539	-0.844340
H	0.875623	-4.097398	-3.269901
H	0.723211	-1.848089	-4.290158
H	0.929529	0.163033	-2.881202
H	3.970210	-0.171051	-0.292536
H	5.707183	1.484892	-0.883548
H	5.062171	3.779245	-1.533339
H	2.677908	4.417177	-1.621469
H	0.934932	2.748968	-1.102263
H	-3.087634	1.672744	1.216822
H	-4.747308	1.589222	3.036158
H	-4.678829	-0.243582	4.691936
H	-2.946832	-1.995482	4.526102
H	-1.290991	-1.929999	2.699047
H	-1.521618	1.878760	-1.024545
H	-2.397229	1.592831	-3.308052
H	-3.052022	-0.649511	-4.111718
H	-2.806042	-2.613369	-2.630583
H	-1.877363	-2.340097	-0.357395

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	Se2	1.746402
Se2	N16	1.766933
Se2	N3	1.742757
N3	C10	1.436569
N3	C4	1.431204
C4	C5	1.387602
C4	C9	1.388987
C5	H29	1.080870
C5	C6	1.387411
C6	C7	1.386042
C6	H30	1.081384
C7	C8	1.388671
C7	H31	1.081404
C8	H32	1.081221
C8	C9	1.382756
C9	H33	1.081525
C10	C15	1.387548
C10	C11	1.388710
C11	C12	1.383726
C11	H34	1.082171
C12	H35	1.081147
C12	C13	1.389570
C13	C14	1.385487
C13	H36	1.081205
C14	C15	1.387585
C14	H37	1.081125
C15	H38	1.083611
N16	C17	1.436880
N16	C23	1.431427
C17	C18	1.390363
C17	C22	1.389090
C18	H39	1.082680
C18	C19	1.383845
C19	C20	1.388556
C19	H40	1.081168
C20	H41	1.081334
C20	C21	1.386369
C21	H42	1.081159
C21	C22	1.386722
C22	H43	1.080964
C23	C28	1.387573
C23	C24	1.388418
C24	H44	1.084126
C24	C25	1.386742
C25	H45	1.081439
C25	C26	1.386577
C26	C27	1.388407
C26	H46	1.081453
C27	C28	1.384194
C27	H47	1.081232
C28	H48	1.081288

Total SCF energy

	Value	Units
Total Energy	-3533.26998924	Eh
Nuclear Repulsion	3290.36619547	Eh
Electronic Energy	-6823.63618471	Eh
One Electron Energy	-11403.38018378	Eh
Two Electron Energy	4579.74399907	Eh
Potential Energy	-7062.02764706	Eh
Kinetic Energy	3528.75765781	Eh
Virial Ratio	2.00127873
MP2 Energy	-3535.87152965	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.86670	9.75220	-0.11451
y	-8.71025	9.15672	0.44647
z	-24.54036	23.99188	-0.54848
μ [Debye]			1.82102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3533.26998924	Eh
Dispersion correction	-0.05262741	Eh
Final Single Point Energy	-3535.92415706	Eh
Nuclear Repulsion	3290.36619547	Eh
MP2 Energy	-3535.87152965	Eh

Report data

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