Si_40_P_1_40_F_1_P_1_40_F_1_sp_orca

Title:	Si_40_P_1_40_F_1_P_1_40_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488662
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16FP2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

38
Si_40_P_1_40_F_1_P_1_40_F_1_sp_orca
F	1.390910	1.780904	1.478460
Si	0.732998	0.395364	1.028732
P	-0.290371	0.606165	-0.936180
C	-1.431745	1.952606	-0.450713
C	-2.801036	1.779816	-0.272034
C	-3.599102	2.874706	0.024004
C	-3.038970	4.137231	0.151594
C	-1.676669	4.313949	-0.042118
C	-0.875585	3.229382	-0.356962
C	-1.232868	-0.954433	-0.929155
C	-1.991004	-1.423632	0.147409
C	-2.655909	-2.635628	0.060382
C	-2.574032	-3.390518	-1.102986
C	-1.831217	-2.930668	-2.179456
C	-1.160729	-1.718865	-2.093470
P	1.196395	-1.208897	2.446655
C	2.280401	-1.157350	0.897870
C	3.475636	-0.410972	0.949370
C	4.352123	-0.427035	-0.120084
C	4.067574	-1.198257	-1.238958
C	2.903001	-1.956771	-1.298110
C	2.013302	-1.942832	-0.243329
H	-3.254773	0.804224	-0.379779
H	-4.664066	2.738404	0.153936
H	-3.665645	4.986000	0.388797
H	-1.237622	5.298928	0.038198
H	0.180675	3.385885	-0.541211
H	-2.083208	-0.833529	1.052392
H	-3.244884	-2.988388	0.896287
H	-3.097907	-4.334262	-1.171078
H	-1.778522	-3.511461	-3.090260
H	-0.584815	-1.363145	-2.939170
H	0.234716	-2.088765	1.894538
H	3.717388	0.171733	1.830303
H	5.266005	0.148427	-0.073093
H	4.759976	-1.214268	-2.069814
H	2.694568	-2.566232	-2.166484
H	1.112075	-2.540845	-0.290583

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	1.598382
P3	C4	1.830660
P3	C10	1.823134
C4	C9	1.395801
C4	C5	1.391668
C5	C6	1.386842
C5	H23	1.081326
C6	C7	1.387082
C6	H24	1.081485
C7	H25	1.081386
C7	C8	1.387306
C8	C9	1.384611
C8	H26	1.081386
C9	H27	1.083571
C10	C11	1.397823
C10	C15	1.394701
C11	H28	1.084305
C11	C12	1.385138
C12	C13	1.389240
C12	H29	1.081697
C13	C14	1.386371
C13	H30	1.081543
C14	H31	1.081509
C14	C15	1.387593
C15	H32	1.083246
P16	C17	1.891153
P16	H33	1.415566
C17	C18	1.410078
C17	C22	1.410907
C18	H34	1.083528
C18	C19	1.382830
C19	H35	1.080993
C19	C20	1.388391
C20	C21	1.391069
C20	H36	1.081665
C21	H37	1.081185
C21	C22	1.379972
C22	H38	1.082618

Total SCF energy

	Value	Units
Total Energy	-1764.40873103	Eh
Nuclear Repulsion	2162.22856148	Eh
Electronic Energy	-3926.63729251	Eh
One Electron Energy	-6703.13155136	Eh
Two Electron Energy	2776.49425885	Eh
Potential Energy	-3525.98871496	Eh
Kinetic Energy	1761.57998392	Eh
Virial Ratio	2.00160580
MP2 Energy	-1766.24657248	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.43691	8.40068	0.96378
y	-4.79973	3.52558	-1.27415
z	-8.84515	8.82072	-0.02442
μ [Debye]			4.06125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.40873103	Eh
Dispersion correction	-0.047033	Eh
Final Single Point Energy	-1766.29360548	Eh
Nuclear Repulsion	2162.22856148	Eh
MP2 Energy	-1766.24657248	Eh

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