C_41_P_1_41_F_P_1_41_F_sp_orca

Title:	C_41_P_1_41_F_P_1_41_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487203
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C25H20F2P2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

49
C_41_P_1_41_F_P_1_41_F_sp_orca
F	0.940330	0.383734	-1.826823
C	0.065628	0.540952	-0.788569
F	-0.686416	1.632749	-1.126150
P	0.914631	0.984715	0.840878
C	1.534821	-0.653619	1.362279
C	2.235609	-1.529129	0.530926
C	2.651720	-2.761487	1.006161
C	2.379907	-3.131835	2.316969
C	1.689180	-2.267984	3.151775
C	1.265195	-1.036340	2.673196
C	2.416893	1.816620	0.203745
C	3.696459	1.436310	0.599730
C	4.806088	2.166231	0.197039
C	4.654275	3.282308	-0.609266
C	3.382320	3.672827	-1.003199
C	2.272405	2.953798	-0.592781
P	-0.942252	-1.055463	-0.720529
C	-2.219890	-0.652580	-1.968983
C	-1.816575	-0.532471	-3.299982
C	-2.745267	-0.306306	-4.301598
C	-4.095996	-0.218467	-3.995264
C	-4.507971	-0.359845	-2.680264
C	-3.577547	-0.572992	-1.672643
C	-1.802209	-0.843856	0.878275
C	-1.786195	-1.938351	1.739337
C	-2.378904	-1.864642	2.991426
C	-2.989934	-0.688599	3.397325
C	-3.012329	0.409684	2.547731
C	-2.424013	0.334520	1.295943
H	2.458753	-1.249616	-0.489946
H	3.187585	-3.436393	0.351953
H	2.708427	-4.095015	2.685374
H	1.474766	-2.552325	4.173469
H	0.703788	-0.370780	3.317303
H	3.838400	0.567925	1.229231
H	5.792821	1.855589	0.514989
H	5.520289	3.848398	-0.925912
H	3.251632	4.544591	-1.630833
H	1.288962	3.288570	-0.896046
H	-0.770528	-0.620455	-3.564434
H	-2.412568	-0.204403	-5.326242
H	-4.822173	-0.048128	-4.779109
H	-5.559560	-0.301368	-2.431333
H	-3.922267	-0.680515	-0.652907
H	-1.286310	-2.848898	1.432612
H	-2.355034	-2.722521	3.650358
H	-3.448286	-0.624896	4.375705
H	-3.485230	1.330193	2.863638
H	-2.450392	1.198602	0.645926

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	1.366672
C2	F3	1.368047
P4	C2	1.890193
P4	C11	1.831610
P4	C5	1.827740
C5	C6	1.395983
C5	C10	1.392005
C6	H30	1.081712
C6	C7	1.384812
C7	C8	1.388977
C7	H31	1.081960
C8	C9	1.385728
C8	H32	1.082295
C9	H33	1.081980
C9	C10	1.387713
C10	H34	1.083061
C11	C16	1.395888
C11	C12	1.392382
C12	H35	1.081902
C12	C13	1.387884
C13	H36	1.082235
C13	C14	1.385209
C14	C15	1.387645
C14	H37	1.081990
C15	C16	1.384687
C15	H38	1.082117
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	1.396301
C25	H45	1.083079
C25	C26	1.387250
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	-1843.36140340	Eh
Nuclear Repulsion	3091.90244642	Eh
Electronic Energy	-4935.26384982	Eh
One Electron Energy	-8681.12612666	Eh
Two Electron Energy	3745.86227684	Eh
Potential Energy	-3683.39979623	Eh
Kinetic Energy	1840.03839283	Eh
Virial Ratio	2.00180595
MP2 Energy	-1845.85669881	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47976	0.40305	-0.07671
y	-4.73353	4.23104	-0.50248
z	6.89128	-6.17818	0.71310
μ [Debye]			2.22591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1843.3614034	Eh
Dispersion correction	-0.05640065	Eh
Final Single Point Energy	-1845.91309946	Eh
Nuclear Repulsion	3091.90244642	Eh
MP2 Energy	-1845.85669881	Eh

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