Se_40_P_1_40_F_1_P_1_40_F_1_opt_orca

Title:	Se_40_P_1_40_F_1_P_1_40_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488171
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16FP2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
Se_40_P_1_40_F_1_P_1_40_F_1_opt_orca
F	1.395721	1.224871	1.635144
Se	0.376440	-0.169012	1.577690
P	-0.553972	0.046696	-0.571012
C	-1.550151	-1.432185	-0.208722
C	-2.445238	-1.541301	0.863661
C	-3.113813	-2.732600	1.089933
C	-2.900240	-3.820183	0.253494
C	-2.015417	-3.721079	-0.810813
C	-1.335807	-2.535815	-1.037405
C	-1.609778	1.479769	-0.254829
C	-0.966655	2.713534	-0.115404
C	-1.711039	3.867810	0.050068
C	-3.097789	3.807134	0.040548
C	-3.740528	2.591335	-0.140752
C	-3.003795	1.426832	-0.284949
P	1.914570	-1.796714	0.875531
C	3.170660	-0.698839	0.198256
C	4.138128	-0.084636	0.997040
C	5.113993	0.702784	0.413972
C	5.121162	0.894072	-0.961763
C	4.159312	0.291420	-1.760249
C	3.187666	-0.510024	-1.185686
H	-2.644107	-0.694911	1.510919
H	-3.804780	-2.811690	1.917966
H	-3.427346	-4.747748	0.431301
H	-1.853757	-4.567161	-1.464302
H	-0.641240	-2.466499	-1.865495
H	0.114150	2.781450	-0.143815
H	-1.208859	4.817374	0.173384
H	-3.678272	4.711737	0.160629
H	-4.820559	2.547018	-0.170413
H	-3.520369	0.488638	-0.436361
H	2.434414	-1.956704	2.180959
H	4.137377	-0.227741	2.069824
H	5.868183	1.170410	1.031762
H	5.885901	1.511015	-1.413960
H	4.174455	0.435687	-2.831634
H	2.451279	-0.994542	-1.814617

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	1.727757
Se2	P3	2.351407
Se2	P16	2.346974
P3	C10	1.807871
P3	C4	1.819537
C4	C9	1.396660
C4	C5	1.401104
C5	H23	1.083913
C5	C6	1.384697
C6	C7	1.388553
C6	H24	1.081355
C7	H25	1.081588
C7	C8	1.387618
C8	H26	1.081220
C8	C9	1.384942
C9	H27	1.083033
C10	C11	1.398293
C10	C15	1.395347
C11	H28	1.083309
C11	C12	1.383417
C12	H29	1.081232
C12	C13	1.388109
C13	C14	1.387137
C13	H30	1.081520
C14	C15	1.385509
C14	H31	1.081347
C15	H32	1.081657
P16	H33	1.414205
P16	C17	1.800498
C17	C22	1.396866
C17	C18	1.396888
C18	H34	1.082287
C18	C19	1.382863
C19	H35	1.081268
C19	C20	1.388989
C20	H36	1.081631
C20	C21	1.387777
C21	H37	1.081161
C21	C22	1.384388
C22	H38	1.082856

Total SCF energy

	Value	Units
Total Energy	-3875.79305952	Eh
Nuclear Repulsion	2603.95453203	Eh
Electronic Energy	-6479.74759156	Eh
One Electron Energy	-10523.71070529	Eh
Two Electron Energy	4043.96311374	Eh
Potential Energy	-7742.63652969	Eh
Kinetic Energy	3866.84347016	Eh
Virial Ratio	2.00231444

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.22340	7.06226	-0.16114
y	2.34796	-2.84896	-0.50100
z	-19.30701	19.43906	0.13205
μ [Debye]			1.37916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3875.79305952	Eh
Dispersion correction	-0.03240256	Eh
Final Single Point Energy	-3875.77281931	Eh
Nuclear Repulsion	2603.95453203	Eh

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