C_41_P_1_41_F_1_P_1_41_F_1_opt_orca

Title:	C_41_P_1_41_F_1_P_1_41_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487199
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C25H20FP2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

48
C_41_P_1_41_F_1_P_1_41_F_1_opt_orca
F	-0.147221	2.277848	0.893632
C	-0.067773	1.055398	0.430541
P	1.194494	0.046475	1.131332
C	2.566932	1.147863	1.544193
C	2.421350	1.983792	2.650432
C	3.455862	2.830416	3.011706
C	4.642234	2.823425	2.292402
C	4.797667	1.967425	1.211683
C	3.763748	1.126423	0.832582
C	1.636229	-1.118876	-0.170929
C	1.966660	-0.693547	-1.459308
C	2.299516	-1.626896	-2.425426
C	2.302862	-2.980336	-2.112425
C	1.977431	-3.403898	-0.833091
C	1.646118	-2.475612	0.141132
P	-1.223273	0.622963	-0.818793
C	-2.726663	1.579269	-0.532501
C	-3.906602	0.972336	-0.109921
C	-5.049672	1.739332	0.046861
C	-5.018887	3.101477	-0.215430
C	-3.846605	3.701566	-0.651953
C	-2.702047	2.942099	-0.826508
C	-1.491871	-1.146534	-0.614267
C	-1.369561	-1.965670	-1.733172
C	-1.563389	-3.332265	-1.608767
C	-1.878968	-3.878306	-0.373871
C	-2.007890	-3.062038	0.742774
C	-1.816636	-1.696182	0.627556
H	1.514190	1.969918	3.241457
H	3.340342	3.484832	3.864682
H	5.452670	3.478095	2.582661
H	5.727497	1.952261	0.659753
H	3.898914	0.455372	-0.004887
H	1.963469	0.359649	-1.711739
H	2.562017	-1.298676	-3.422098
H	2.566194	-3.706440	-2.869820
H	1.981735	-4.457650	-0.591106
H	1.385717	-2.808696	1.137357
H	-3.944705	-0.090426	0.087837
H	-5.967036	1.269321	0.373827
H	-5.914853	3.694647	-0.092802
H	-3.826577	4.759811	-0.872897
H	-1.803301	3.412225	-1.205574
H	-1.112049	-1.542341	-2.695270
H	-1.466141	-3.969931	-2.476513
H	-2.031067	-4.945184	-0.279799
H	-2.263208	-3.490056	1.702727
H	-1.918152	-1.064573	1.501443

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	C2	1.309637
C2	P3	1.761349
C2	P16	1.755852
P3	C10	1.802514
P3	C4	1.807511
C4	C9	1.392558
C4	C5	1.394179
C5	H29	1.082794
C5	C6	1.384740
C6	C7	1.387417
C6	H30	1.081283
C7	H31	1.081503
C7	C8	1.387389
C8	H32	1.081407
C8	C9	1.385637
C9	H33	1.081635
C10	C15	1.392197
C10	C11	1.396428
C11	H34	1.083030
C11	C12	1.383950
C12	C13	1.389165
C12	H35	1.081661
C13	C14	1.386364
C13	H36	1.081766
C14	C15	1.385855
C14	H37	1.081188
C15	H38	1.082228
P16	C17	1.804623
P16	C23	1.801415
C17	C22	1.394400
C17	C18	1.392551
C18	C19	1.385450
C18	H39	1.081676
C19	C20	1.387510
C19	H40	1.081376
C20	H41	1.081501
C20	C21	1.387409
C21	H42	1.081249
C21	C22	1.384656
C22	H43	1.082799
C23	C24	1.392082
C23	C28	1.396320
C24	H44	1.082198
C24	C25	1.385867
C25	H45	1.081230
C25	C26	1.386621
C26	H46	1.081764
C26	C27	1.389176
C27	C28	1.383986
C27	H47	1.081618
C28	H48	1.083012

Total SCF energy

	Value	Units
Total Energy	-1743.86897382	Eh
Nuclear Repulsion	2827.93471819	Eh
Electronic Energy	-4571.80369200	Eh
One Electron Energy	-7986.88344256	Eh
Two Electron Energy	3415.07975055	Eh
Potential Energy	-3478.46951678	Eh
Kinetic Energy	1734.60054296	Eh
Virial Ratio	2.00534327

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.42595	-0.45619	-0.03024
y	-7.35025	6.84005	-0.51019
z	-3.06942	2.84028	-0.22915
μ [Debye]			1.42368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1743.86897382	Eh
Dispersion correction	-0.04359885	Eh
Final Single Point Energy	-1743.85027109	Eh
Nuclear Repulsion	2827.93471819	Eh

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