Si_40_P_1_40_F_P_1_40_F_sp_orca

Title:	Si_40_P_1_40_F_P_1_40_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488665
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16F2P2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

39
Si_40_P_1_40_F_P_1_40_F_sp_orca
F	0.018752	-2.658498	0.675923
Si	0.393542	-1.686737	-0.556483
F	0.104944	-2.551060	-1.890179
P	-0.974399	0.088831	-0.722001
C	-2.467203	-0.774691	-0.087004
C	-3.035300	-1.752026	-0.905936
C	-4.171839	-2.434235	-0.505969
C	-4.775344	-2.133910	0.706739
C	-4.234188	-1.143470	1.511073
C	-3.085852	-0.468777	1.121248
C	-0.381649	1.102488	0.682867
C	-0.007131	0.593412	1.928380
C	0.467335	1.438777	2.918306
C	0.568825	2.803684	2.681964
C	0.194198	3.319268	1.452378
C	-0.273854	2.472101	0.458437
P	2.606445	-1.297215	-0.404615
C	2.610135	0.500067	-0.759132
C	3.059056	1.422892	0.182299
C	3.135914	2.768533	-0.135448
C	2.757239	3.213637	-1.393497
C	2.305202	2.301836	-2.335192
C	2.242420	0.951685	-2.024865
H	-2.585571	-1.989914	-1.862881
H	-4.587428	-3.201245	-1.146081
H	-5.664110	-2.665510	1.019645
H	-4.703576	-0.894396	2.453944
H	-2.676133	0.297990	1.765180
H	-0.100849	-0.464624	2.140295
H	0.754398	1.032092	3.879331
H	0.936595	3.461957	3.458325
H	0.271715	4.381282	1.260522
H	-0.547633	2.876938	-0.507474
H	2.586189	-1.214691	1.007322
H	3.336319	1.094370	1.175737
H	3.480890	3.473466	0.609288
H	2.814669	4.265883	-1.638752
H	2.006105	2.637749	-3.319242
H	1.905919	0.250047	-2.779813

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	1.613571
Si2	F3	1.615267
P4	C11	1.830985
P4	C5	1.837758
C5	C10	1.391468
C5	C6	1.395911
C6	C7	1.384595
C6	H24	1.083785
C7	C8	1.387470
C7	H25	1.082018
C8	C9	1.385920
C8	H26	1.081857
C9	H27	1.082298
C9	C10	1.387750
C10	H28	1.081873
C11	C12	1.396683
C11	C16	1.392059
C12	H29	1.083112
C12	C13	1.385537
C13	C14	1.388931
C13	H30	1.082297
C14	C15	1.384938
C14	H31	1.082273
C15	H32	1.081985
C15	C16	1.387330
C16	H33	1.082512
P17	H34	1.414492
P17	C18	1.831917
C18	C23	1.393289
C18	C19	1.392634
C19	H35	1.082460
C19	C20	1.384782
C20	H36	1.081929
C20	C21	1.387155
C21	H37	1.081975
C21	C22	1.386545
C22	H38	1.081966
C22	C23	1.386778
C23	H39	1.084193

Total SCF energy

	Value	Units
Total Energy	-1864.42642709	Eh
Nuclear Repulsion	2395.69315023	Eh
Electronic Energy	-4260.11957732	Eh
One Electron Energy	-7332.98965148	Eh
Two Electron Energy	3072.87007417	Eh
Potential Energy	-3725.86470521	Eh
Kinetic Energy	1861.43827813	Eh
Virial Ratio	2.00160529
MP2 Energy	-1866.40808878	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.19630	4.23860	0.04230
y	18.51898	-17.17492	1.34405
z	9.21403	-8.46411	0.74991
μ [Debye]			3.91357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1864.42642709	Eh
Dispersion correction	-0.04917011	Eh
Final Single Point Energy	-1866.45725888	Eh
Nuclear Repulsion	2395.69315023	Eh
MP2 Energy	-1866.40808878	Eh

Report data

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