Si_41_P_1_41_F_1_P_1_41_F_1_opt_orca

Title:	Si_41_P_1_41_F_1_P_1_41_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488673
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20FP2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

48
Si_41_P_1_41_F_1_P_1_41_F_1_opt_orca
F	0.097644	3.061612	-0.094716
Si	-0.080500	1.507925	-0.407675
P	-2.108206	0.929231	-0.972342
C	-3.262770	1.473303	0.314193
C	-3.369280	2.839676	0.573306
C	-4.295089	3.293970	1.496384
C	-5.134504	2.396144	2.141905
C	-5.047531	1.041441	1.861090
C	-4.113806	0.573220	0.948668
C	-1.919846	-0.874214	-0.942016
C	-2.006067	-1.537026	-2.165421
C	-1.870370	-2.916724	-2.217731
C	-1.654515	-3.635337	-1.053304
C	-1.565494	-2.979722	0.169201
C	-1.691357	-1.604511	0.227249
P	1.644410	0.480712	-1.292830
C	3.086411	1.486020	-0.849082
C	4.071479	1.037411	0.026410
C	5.191557	1.820595	0.256299
C	5.330738	3.046994	-0.376459
C	4.353549	3.490037	-1.256622
C	3.238574	2.708120	-1.504245
C	1.674945	-1.054885	-0.320804
C	1.755836	-2.252159	-1.026939
C	1.837811	-3.456722	-0.343282
C	1.832831	-3.472178	1.042198
C	1.739573	-2.282434	1.753225
C	1.662094	-1.077460	1.076632
H	-2.740603	3.554545	0.055750
H	-4.369594	4.352831	1.702547
H	-5.863535	2.755204	2.855252
H	-5.711076	0.341351	2.350286
H	-4.065612	-0.485511	0.732189
H	-2.189213	-0.979455	-3.075374
H	-1.945282	-3.427653	-3.167844
H	-1.557416	-4.711987	-1.094860
H	-1.389761	-3.541093	1.076185
H	-1.619766	-1.100186	1.182973
H	3.981940	0.079196	0.519764
H	5.958982	1.468235	0.931917
H	6.206558	3.654098	-0.192566
H	4.465989	4.439125	-1.762341
H	2.499571	3.047380	-2.220902
H	1.760405	-2.247651	-2.109239
H	1.912765	-4.382613	-0.897011
H	1.906916	-4.412232	1.572541
H	1.737664	-2.293575	2.834905
H	1.623051	-0.153148	1.642339

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	Si2	1.594874
P3	C4	1.812237
P3	C10	1.813508
C4	C9	1.391751
C4	C5	1.394797
C5	H29	1.083576
C5	C6	1.384044
C6	H30	1.081314
C6	C7	1.388311
C7	C8	1.386233
C7	H31	1.081330
C8	H32	1.081541
C8	C9	1.386934
C9	H33	1.081710
C10	C15	1.397398
C10	C11	1.394085
C11	C12	1.387342
C11	H34	1.082794
C12	C13	1.385239
C12	H35	1.081376
C13	H36	1.081818
C13	C14	1.390063
C14	H37	1.081036
C14	C15	1.382178
C15	H38	1.082995
P16	C17	1.812987
P16	C23	1.817643
C17	C18	1.392155
C17	C22	1.394963
C18	H39	1.081476
C18	C19	1.385930
C19	C20	1.387014
C19	H40	1.081461
C20	H41	1.081412
C20	C21	1.387758
C21	C22	1.384153
C21	H42	1.081278
C22	H43	1.083891
C23	C24	1.392349
C23	C28	1.397677
C24	H44	1.082319
C24	C25	1.387472
C25	C26	1.385575
C25	H45	1.081438
C26	C27	1.389153
C26	H46	1.081875
C27	H47	1.081739
C27	C28	1.384104
C28	H48	1.084390

Total SCF energy

	Value	Units
Total Energy	-1995.07989124	Eh
Nuclear Repulsion	2971.39490443	Eh
Electronic Energy	-4966.47479567	Eh
One Electron Energy	-8623.43183697	Eh
Two Electron Energy	3656.95704130	Eh
Potential Energy	-3980.56879616	Eh
Kinetic Energy	1985.48890492	Eh
Virial Ratio	2.00483054

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.50737	-1.41930	0.08807
y	-12.45227	11.75928	-0.69299
z	8.04982	-7.50307	0.54675
μ [Debye]			2.25480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.07989124	Eh
Dispersion correction	-0.04427419	Eh
Final Single Point Energy	-1995.06404195	Eh
Nuclear Repulsion	2971.39490443	Eh

Report data

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