Se_25_P_1_25_F_P_1_25_F_opt_orca

Title:	Se_25_P_1_25_F_P_1_25_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487970
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16F2N2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

39
Se_25_P_1_25_F_P_1_25_F_opt_orca
N	1.758909	0.773070	0.418502
C	2.787893	-0.196711	0.343390
C	4.120020	0.203271	0.313362
C	5.135976	-0.740271	0.308014
C	4.828101	-2.091587	0.309877
C	3.499293	-2.491204	0.335260
C	2.481159	-1.553828	0.360964
Se	0.773114	1.315959	-1.009362
F	0.409106	2.773137	0.031743
F	1.143425	-0.272956	-1.753170
N	-0.913783	0.682034	-0.682944
C	-1.991314	1.583440	-0.795532
C	-3.002807	1.623872	0.159823
C	-4.067840	2.497785	0.010343
C	-4.135788	3.355988	-1.075261
C	-3.132540	3.312637	-2.031260
C	-2.080186	2.422436	-1.905891
C	-1.044603	-0.533271	0.033028
C	-1.362529	-1.693523	-0.662119
C	-1.500349	-2.892551	0.019049
C	-1.309905	-2.938870	1.393266
C	-0.986263	-1.782229	2.087664
C	-0.850965	-0.579926	1.410464
H	1.971013	1.579249	0.991699
H	4.364508	1.258730	0.289060
H	6.168061	-0.416279	0.287539
H	5.618670	-2.830034	0.293408
H	3.251193	-3.544333	0.341303
H	1.450343	-1.874800	0.403578
H	-2.969217	0.971416	1.020899
H	-4.846644	2.511824	0.761456
H	-4.964134	4.042946	-1.181608
H	-3.176825	3.960832	-2.896447
H	-1.339384	2.370345	-2.694658
H	-1.498374	-1.644791	-1.733514
H	-1.748799	-3.794222	-0.524802
H	-1.413165	-3.877001	1.922488
H	-0.833153	-1.816100	3.158032
H	-0.592416	0.325417	1.942060

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H24	1.011666
N1	C2	1.415954
N1	Se8	1.818053
C2	C3	1.391204
C2	C7	1.391460
C3	H25	1.083678
C3	C4	1.386530
C4	H26	1.081938
C4	C5	1.385946
C5	C6	1.387829
C5	H27	1.081931
C6	H28	1.081975
C6	C7	1.384172
C7	H29	1.080472
Se8	N11	1.831401
Se8	F10	1.793051
Se8	F9	1.827504
N11	C12	1.409355
N11	C18	1.416579
C12	C13	1.391925
C12	C17	1.394528
C13	C14	1.385772
C13	H30	1.080870
C14	C15	1.385520
C14	H31	1.082083
C15	H32	1.081378
C15	C16	1.386478
C16	C17	1.384061
C16	H33	1.081973
C17	H34	1.083353
C18	C19	1.389421
C18	C23	1.391762
C19	H35	1.081072
C19	C20	1.385876
C20	H36	1.081902
C20	C21	1.388123
C21	C22	1.387354
C21	H37	1.082048
C22	C23	1.386520
C22	H38	1.081794
C23	H39	1.081244

Total SCF energy

	Value	Units
Total Energy	-3403.02855499	Eh
Nuclear Repulsion	2558.02263944	Eh
Electronic Energy	-5961.05119443	Eh
One Electron Energy	-9801.54169972	Eh
Two Electron Energy	3840.49050528	Eh
Potential Energy	-6796.88663814	Eh
Kinetic Energy	3393.85808315	Eh
Virial Ratio	2.00270208

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.44884	10.61988	0.17104
y	-19.51312	19.08509	-0.42803
z	15.02253	-14.60522	0.41731
μ [Debye]			1.58044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3403.02855499	Eh
Dispersion correction	-0.03219381	Eh
Final Single Point Energy	-3402.98614954	Eh
Nuclear Repulsion	2558.02263944	Eh

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