Se_26_P_1_26_F_P_1_26_F_sp_orca

Title:	Se_26_P_1_26_F_P_1_26_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487983
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20F2N2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

49
Se_26_P_1_26_F_P_1_26_F_sp_orca
F	0.170664	-0.323406	-2.036877
Se	-0.021474	0.911165	-0.740138
N	-1.433196	-0.103898	-0.143232
C	-2.321964	-0.575576	-1.149987
C	-2.615489	-1.932487	-1.195259
C	-3.514286	-2.417948	-2.129876
C	-4.113472	-1.556643	-3.038543
C	-3.818795	-0.203156	-2.998032
C	-2.935541	0.289078	-2.048834
C	-1.941863	0.024080	1.173551
C	-1.143250	-0.281674	2.272500
C	-1.662954	-0.203409	3.553167
C	-2.985959	0.159486	3.757419
C	-3.784708	0.454919	2.663819
C	-3.266963	0.397200	1.380083
F	-0.196705	1.948712	0.720953
N	1.440794	0.182099	0.106716
C	2.344639	1.114011	0.686522
C	2.755169	0.912956	1.999081
C	3.659748	1.781515	2.585665
C	4.148117	2.870206	1.876427
C	3.740147	3.073122	0.567847
C	2.853937	2.190412	-0.030884
C	1.945706	-1.088677	-0.264299
C	3.216970	-1.208136	-0.817597
C	3.728558	-2.458181	-1.124218
C	2.974475	-3.599631	-0.897317
C	1.705264	-3.480619	-0.350898
C	1.194528	-2.235464	-0.025812
H	-2.135680	-2.601989	-0.494127
H	-3.738479	-3.475970	-2.158023
H	-4.808427	-1.939598	-3.773712
H	-4.285477	0.476776	-3.698397
H	-2.736331	1.353405	-2.003093
H	-0.113841	-0.577809	2.129795
H	-1.029041	-0.438094	4.398015
H	-3.390698	0.209018	4.759275
H	-4.818677	0.740197	2.806655
H	-3.900901	0.635456	0.536600
H	2.362118	0.072090	2.554975
H	3.974072	1.616215	3.607623
H	4.844698	3.554710	2.341430
H	4.119750	3.914158	0.003016
H	2.568396	2.341798	-1.065345
H	3.810620	-0.322720	-1.003244
H	4.720145	-2.537030	-1.549926
H	3.374223	-4.574617	-1.141725
H	1.110078	-4.364921	-0.164944
H	0.210354	-2.155447	0.413582

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	Se2	1.800726
Se2	N17	1.840360
Se2	N3	1.838371
Se2	F16	1.800555
N3	C10	1.417405
N3	C4	1.423357
C4	C5	1.389033
C4	C9	1.389975
C5	C6	1.384564
C5	H30	1.081682
C6	H31	1.081880
C6	C7	1.388001
C7	C8	1.385786
C7	H32	1.081707
C8	C9	1.386870
C8	H33	1.081948
C9	H34	1.083775
C10	C15	1.392036
C10	C11	1.392464
C11	H35	1.080622
C11	C12	1.384314
C12	H36	1.081985
C12	C13	1.386995
C13	H37	1.081657
C13	C14	1.386089
C14	H38	1.082071
C14	C15	1.385413
C15	H39	1.081715
N17	C18	1.421820
N17	C24	1.416849
C18	C19	1.389881
C18	C23	1.390214
C19	H40	1.081926
C19	C20	1.384463
C20	H41	1.081907
C20	C21	1.388082
C21	H42	1.081665
C21	C22	1.385639
C22	C23	1.386731
C22	H43	1.081884
C23	H44	1.083772
C24	C25	1.391589
C24	C29	1.391497
C25	C26	1.385046
C25	H45	1.082057
C26	H46	1.081984
C26	C27	1.386735
C27	H47	1.081726
C27	C28	1.386951
C28	C29	1.384537
C28	H48	1.082042
C29	H49	1.080772

Total SCF energy

	Value	Units
Total Energy	-3633.17632440	Eh
Nuclear Repulsion	3535.64915991	Eh
Electronic Energy	-7168.82548431	Eh
One Electron Energy	-12062.60514412	Eh
Two Electron Energy	4893.77965981	Eh
Potential Energy	-7261.70593323	Eh
Kinetic Energy	3628.52960882	Eh
Virial Ratio	2.00128061
MP2 Energy	-3635.92840056	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.37352	-0.36382	0.00970
y	-18.45410	18.29246	-0.16164
z	14.92976	-14.86214	0.06761
μ [Debye]			0.44604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3633.1763244	Eh
Dispersion correction	-0.05202565	Eh
Final Single Point Energy	-3635.98042621	Eh
Nuclear Repulsion	3535.64915991	Eh
MP2 Energy	-3635.92840056	Eh

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