Si_22_P_1_22_F_1_P_1_22_F_1_sp_orca

Title:	Si_22_P_1_22_F_1_P_1_22_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488424
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20FN2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

32
Si_22_P_1_22_F_1_P_1_22_F_1_sp_orca
C	-3.148020	-1.765379	0.822880
C	-2.716626	-0.321778	0.660002
N	-1.473702	-0.183074	-0.135699
C	-1.670094	-0.164276	-1.596641
C	-2.058984	1.203295	-2.124299
Si	-0.005781	-0.098879	0.602595
F	-0.035219	-0.333140	2.162972
N	1.486889	0.200440	-0.022677
C	2.688052	0.195534	0.844876
C	3.045426	1.582475	1.341173
C	1.743378	0.533309	-1.435342
C	2.161873	-0.669465	-2.258653
H	-3.280856	-2.266175	-0.135783
H	-4.102876	-1.806331	1.345329
H	-2.428021	-2.335667	1.409765
H	-2.589512	0.150581	1.634030
H	-3.484674	0.259030	0.147749
H	-0.770216	-0.527613	-2.094473
H	-2.443269	-0.899087	-1.827408
H	-1.275997	1.943253	-1.953360
H	-2.973342	1.574504	-1.662972
H	-2.236271	1.148975	-3.197733
H	3.503189	-0.232465	0.259542
H	2.538235	-0.482210	1.684869
H	3.219769	2.282719	0.524423
H	2.263351	1.992854	1.980295
H	3.960919	1.539747	1.929799
H	0.863528	1.011577	-1.868213
H	2.521446	1.298321	-1.451557
H	3.057406	-1.146300	-1.861497
H	1.377334	-1.426311	-2.305175
H	2.385217	-0.361039	-3.279224

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	H15	1.089982
C1	H14	1.089211
C1	C2	1.515458
C1	H13	1.089714
C2	N3	1.482309
C2	H16	1.089959
C2	H17	1.090706
N3	Si6	1.645284
N3	C4	1.474203
C4	C5	1.516545
C4	H19	1.091330
C4	H18	1.090702
C5	H21	1.089344
C5	H20	1.090792
C5	H22	1.089331
Si6	N8	1.645789
Si6	F7	1.578139
N8	C11	1.473842
N8	C9	1.481710
C9	H23	1.090985
C9	H24	1.089665
C9	C10	1.515794
C10	H25	1.089870
C10	H27	1.089235
C10	H26	1.090197
C11	H29	1.091282
C11	H28	1.090987
C11	C12	1.516458
C12	H30	1.089534
C12	H32	1.089300
C12	H31	1.091092

Total SCF energy

	Value	Units
Total Energy	-813.90404583	Eh
Nuclear Repulsion	911.45560010	Eh
Electronic Energy	-1725.35964593	Eh
One Electron Energy	-2909.69144652	Eh
Two Electron Energy	1184.33180059	Eh
Potential Energy	-1626.08490950	Eh
Kinetic Energy	812.18086367	Eh
Virial Ratio	2.00212167
MP2 Energy	-815.04378007	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.13188	-0.11233	0.01955
y	1.92649	-1.83457	0.09192
z	-12.09779	11.52027	-0.57752
μ [Debye]			1.48724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-813.90404583	Eh
Dispersion correction	-0.02113768	Eh
Final Single Point Energy	-815.06491775	Eh
Nuclear Repulsion	911.4556001	Eh
MP2 Energy	-815.04378007	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License