Si_38_P_1_38_F_1_P_1_38_F_1_sp_orca

Title:	Si_38_P_1_38_F_1_P_1_38_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488628
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20FP2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

32
Si_38_P_1_38_F_1_P_1_38_F_1_sp_orca
C	3.230157	2.598023	0.133227
C	2.007813	1.732292	0.424126
P	1.783721	0.503351	-0.951705
C	3.228536	-0.652118	-0.894856
C	3.607579	-1.215120	0.464391
Si	0.073637	-0.727715	-0.397272
F	0.125426	-2.182094	-1.051618
P	-1.930152	-0.007441	-0.003948
C	-1.809207	1.088103	1.493664
C	-2.862621	2.189715	1.457123
C	-2.961765	-1.485055	0.434028
C	-4.438932	-1.108060	0.501372
H	4.151371	2.016137	0.127246
H	3.335254	3.356990	0.907164
H	3.145902	3.111151	-0.824012
H	1.112005	2.355781	0.450085
H	2.102799	1.243375	1.392871
H	3.021770	-1.444119	-1.617025
H	4.056485	-0.081622	-1.323890
H	3.815767	-0.432723	1.193325
H	4.508387	-1.821856	0.378628
H	2.822626	-1.855018	0.870418
H	-1.908477	0.467898	2.385951
H	-0.812442	1.532016	1.529862
H	-3.875158	1.790082	1.438502
H	-2.743030	2.831241	0.585666
H	-2.775541	2.812643	2.346579
H	-2.798473	-2.229369	-0.347204
H	-2.626220	-1.916381	1.377129
H	-5.032813	-2.003640	0.678052
H	-4.785737	-0.656989	-0.427338
H	-4.649230	-0.417035	1.316186

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.525856
C1	H13	1.089616
C1	H15	1.089360
C1	H14	1.089061
C2	P3	1.858339
C2	H17	1.089279
C2	H16	1.091735
P3	C4	1.850900
C4	H19	1.093177
C4	H18	1.091580
C4	C5	1.519275
C5	H21	1.089467
C5	H20	1.089418
C5	H22	1.091091
Si6	F7	1.595641
Si6	P8	2.165333
P8	C9	1.859485
P8	C11	1.854560
C9	H23	1.091185
C9	H24	1.091746
C9	C10	1.524653
C10	H26	1.088713
C10	H25	1.088708
C10	H27	1.089382
C11	C12	1.526002
C11	H28	1.091325
C11	H29	1.089987
C12	H32	1.088881
C12	H30	1.089024
C12	H31	1.089147

Total SCF energy

	Value	Units
Total Energy	-1386.79542830	Eh
Nuclear Repulsion	1078.27542635	Eh
Electronic Energy	-2465.07085466	Eh
One Electron Energy	-4037.94311525	Eh
Two Electron Energy	1572.87226059	Eh
Potential Energy	-2771.70803851	Eh
Kinetic Energy	1384.91261021	Eh
Virial Ratio	2.00135952
MP2 Energy	-1387.889897	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.07165	0.11378	0.18542
y	9.74325	-9.51479	0.22846
z	13.51994	-12.57428	0.94566
μ [Debye]			2.51733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1386.7954283	Eh
Dispersion correction	-0.02910046	Eh
Final Single Point Energy	-1387.91899746	Eh
Nuclear Repulsion	1078.27542635	Eh
MP2 Energy	-1387.889897	Eh

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