C_41_P_1_41_F_P_1_41_F_opt_orca

Title:	C_41_P_1_41_F_P_1_41_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487202
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C25H20F2P2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

49
C_41_P_1_41_F_P_1_41_F_opt_orca
F	0.947827	0.463756	-1.942951
C	0.073126	0.620974	-0.904697
F	-0.678919	1.712771	-1.242278
P	0.922129	1.064736	0.724750
C	1.542319	-0.573597	1.246151
C	2.243106	-1.449107	0.414798
C	2.659217	-2.681465	0.890033
C	2.387404	-3.051814	2.200841
C	1.696677	-2.187962	3.035647
C	1.272692	-0.956318	2.557067
C	2.424390	1.896642	0.087616
C	3.703956	1.516331	0.483602
C	4.813585	2.246252	0.080911
C	4.661773	3.362330	-0.725394
C	3.389817	3.752849	-1.119327
C	2.279902	3.033820	-0.708909
P	-0.934755	-0.975441	-0.836657
C	-2.212393	-0.572558	-2.085111
C	-1.809078	-0.452450	-3.416110
C	-2.737770	-0.226285	-4.417726
C	-4.088499	-0.138445	-4.111392
C	-4.500474	-0.279824	-2.796392
C	-3.570049	-0.492970	-1.788771
C	-1.794712	-0.763835	0.762147
C	-1.778698	-1.858330	1.623208
C	-2.371407	-1.784620	2.875298
C	-2.982437	-0.608577	3.281197
C	-3.004832	0.489706	2.431603
C	-2.416516	0.414542	1.179815
H	2.466250	-1.169594	-0.606074
H	3.195082	-3.356371	0.235824
H	2.715924	-4.014993	2.569246
H	1.482263	-2.472304	4.057341
H	0.711286	-0.290758	3.201175
H	3.845897	0.647947	1.113103
H	5.800318	1.935610	0.398861
H	5.527786	3.928420	-1.042040
H	3.259129	4.624612	-1.746961
H	1.296459	3.368591	-1.012175
H	-0.763031	-0.540433	-3.680562
H	-2.405070	-0.124381	-5.442370
H	-4.814676	0.031894	-4.895237
H	-5.552063	-0.221347	-2.547461
H	-3.914770	-0.600493	-0.769035
H	-1.278813	-2.768876	1.316484
H	-2.347536	-2.642499	3.534230
H	-3.440788	-0.544874	4.259577
H	-3.477733	1.410215	2.747510
H	-2.442895	1.278624	0.529797

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	C2	1.366671
C2	F3	1.368047
P4	C2	1.890193
P4	C11	1.831610
P4	C5	1.827739
C5	C6	1.395983
C5	C10	1.392004
C6	H30	1.081712
C6	C7	1.384812
C7	C8	1.388977
C7	H31	1.081961
C8	C9	1.385729
C8	H32	1.082295
C9	H33	1.081981
C9	C10	1.387714
C10	H34	1.083061
C11	C16	1.395888
C11	C12	1.392383
C12	H35	1.081901
C12	C13	1.387884
C13	H36	1.082235
C13	C14	1.385209
C14	C15	1.387646
C14	H37	1.081989
C15	C16	1.384687
C15	H38	1.082116
C16	H39	1.082221
P17	C2	1.889178
P17	C24	1.827697
P17	C18	1.831205
C18	C19	1.395940
C18	C23	1.391899
C19	C20	1.384505
C19	H40	1.082539
C20	C21	1.387813
C20	H41	1.082113
C21	H42	1.082017
C21	C22	1.385257
C22	H43	1.082232
C22	C23	1.387956
C23	H44	1.081783
C24	C25	1.392696
C24	C29	1.396302
C25	H45	1.083078
C25	C26	1.387251
C26	H46	1.081997
C26	C27	1.386070
C27	H47	1.082299
C27	C28	1.388718
C28	H48	1.082021
C28	C29	1.385185
C29	H49	1.081599

Total SCF energy

	Value	Units
Total Energy	-1843.80272664	Eh
Nuclear Repulsion	3091.26427357	Eh
Electronic Energy	-4935.06700021	Eh
One Electron Energy	-8679.67123964	Eh
Two Electron Energy	3744.60423942	Eh
Potential Energy	-3677.76298434	Eh
Kinetic Energy	1833.96025770	Eh
Virial Ratio	2.00536678

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47976	0.40763	-0.07213
y	-4.73353	4.26557	-0.46796
z	6.89128	-6.23180	0.65948
μ [Debye]			2.06356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1843.80272664	Eh
Dispersion correction	-0.04432614	Eh
Final Single Point Energy	-1843.77434218	Eh
Nuclear Repulsion	3091.26427357	Eh

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