Si_26_P_1_26_F_P_1_26_F_sp_orca

Title:	Si_26_P_1_26_F_P_1_26_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488475
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20F2N2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

49
Si_26_P_1_26_F_P_1_26_F_sp_orca
F	-0.169855	0.512497	-2.688602
Si	0.135445	-0.374528	-1.386463
N	1.328531	0.428962	-0.450349
C	2.190386	1.444123	-0.944514
C	1.689554	2.618827	-1.492248
C	2.557696	3.596894	-1.955894
C	3.928653	3.422298	-1.859829
C	4.430866	2.256220	-1.298708
C	3.569050	1.270328	-0.850245
C	1.491556	0.056561	0.908096
C	1.572291	-1.282409	1.275838
C	1.647436	-1.634922	2.615924
C	1.674194	-0.657648	3.596785
C	1.624515	0.680146	3.227864
C	1.526507	1.037969	1.895539
F	0.630515	-1.781630	-1.982168
N	-1.243784	-0.661476	-0.406905
C	-2.118421	-1.769276	-0.567240
C	-3.471695	-1.538686	-0.802723
C	-4.346560	-2.601426	-0.947760
C	-3.880336	-3.906915	-0.873880
C	-2.534957	-4.138460	-0.637135
C	-1.656952	-3.076752	-0.472939
C	-1.569842	0.270751	0.611546
C	-1.751523	-0.170890	1.919409
C	-2.002631	0.738080	2.930989
C	-2.063283	2.098076	2.656184
C	-1.892313	2.538953	1.354168
C	-1.661015	1.629235	0.331723
H	0.622016	2.779924	-1.542747
H	2.155461	4.505718	-2.383791
H	4.602244	4.190500	-2.215127
H	5.499780	2.109353	-1.217284
H	3.960105	0.358424	-0.417500
H	1.598940	-2.053851	0.516459
H	1.704048	-2.680690	2.888494
H	1.740798	-0.934194	4.640468
H	1.640871	1.452611	3.985250
H	1.454546	2.080384	1.614687
H	-3.833118	-0.520358	-0.868105
H	-5.395732	-2.408721	-1.129316
H	-4.563022	-4.736986	-0.996268
H	-2.162718	-5.152084	-0.568675
H	-0.615276	-3.267709	-0.257164
H	-1.671049	-1.226781	2.141415
H	-2.130195	0.383202	3.945033
H	-2.248023	2.807122	3.452058
H	-1.953285	3.594916	1.125493
H	-1.566953	1.976659	-0.689860

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	Si2	1.604864
Si2	F16	1.606205
Si2	N3	1.716205
Si2	N17	1.715851
N3	C10	1.417968
N3	C4	1.420403
C4	C9	1.392769
C4	C5	1.389523
C5	C6	1.387535
C5	H30	1.080805
C6	C7	1.385365
C6	H31	1.082058
C7	H32	1.081710
C7	C8	1.388097
C8	C9	1.384135
C8	H33	1.082024
C9	H34	1.082479
C10	C15	1.392633
C10	C11	1.390896
C11	H35	1.082815
C11	C12	1.387711
C12	C13	1.384871
C12	H36	1.082188
C13	H37	1.081752
C13	C14	1.388619
C14	C15	1.383016
C14	H38	1.081944
C15	H39	1.081982
N17	C18	1.420534
N17	C24	1.418663
C18	C23	1.389727
C18	C19	1.392830
C19	H40	1.082540
C19	C20	1.384139
C20	C21	1.388209
C20	H41	1.082063
C21	C22	1.385535
C21	H42	1.081692
C22	H43	1.081981
C22	C23	1.387471
C23	H44	1.080792
C24	C29	1.389997
C24	C25	1.392322
C25	C26	1.382959
C25	H45	1.081974
C26	C27	1.388807
C26	H46	1.081895
C27	C28	1.385225
C27	H47	1.081800
C28	H48	1.082159
C28	C29	1.387977
C29	H49	1.083136

Total SCF energy

	Value	Units
Total Energy	-1521.91097779	Eh
Nuclear Repulsion	2981.64214681	Eh
Electronic Energy	-4503.55312460	Eh
One Electron Energy	-8014.65152564	Eh
Two Electron Energy	3511.09840103	Eh
Potential Energy	-3040.40649563	Eh
Kinetic Energy	1518.49551784	Eh
Virial Ratio	2.00224924
MP2 Energy	-1524.42936736	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52286	1.43137	-0.09149
y	4.25194	-3.96429	0.28765
z	15.68185	-14.65282	1.02903
μ [Debye]			2.72581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1521.91097779	Eh
Dispersion correction	-0.05281625	Eh
Final Single Point Energy	-1524.4821836	Eh
Nuclear Repulsion	2981.64214681	Eh
MP2 Energy	-1524.42936736	Eh

Report data

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