Si_22_P_1_22_F_1_P_1_22_F_1_opt_orca

Title:	Si_22_P_1_22_F_1_P_1_22_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488423
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20FN2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
Si_22_P_1_22_F_1_P_1_22_F_1_opt_orca
C	-3.151847	-1.824683	1.374830
C	-2.720452	-0.381082	1.211953
N	-1.477528	-0.242377	0.416251
C	-1.673921	-0.223579	-1.044691
C	-2.062811	1.143991	-1.572349
Si	-0.009608	-0.158183	1.154545
F	-0.039046	-0.392443	2.714923
N	1.483063	0.141136	0.529273
C	2.684226	0.136230	1.396826
C	3.041600	1.523171	1.893123
C	1.739552	0.474005	-0.883392
C	2.158046	-0.728769	-1.706703
H	-3.284682	-2.325479	0.416167
H	-4.106703	-1.865635	1.897279
H	-2.431848	-2.394971	1.961715
H	-2.593338	0.091277	2.185980
H	-3.488500	0.199726	0.699699
H	-0.774043	-0.586917	-1.542523
H	-2.447096	-0.958391	-1.275458
H	-1.279824	1.883949	-1.401409
H	-2.977169	1.515200	-1.111021
H	-2.240098	1.089671	-2.645783
H	3.499362	-0.291769	0.811492
H	2.534408	-0.541514	2.236820
H	3.215943	2.223415	1.076373
H	2.259524	1.933550	2.532245
H	3.957092	1.480444	2.481750
H	0.859701	0.952273	-1.316262
H	2.517619	1.239017	-0.899607
H	3.053580	-1.205604	-1.309547
H	1.373508	-1.485615	-1.753225
H	2.381391	-0.420342	-2.727274

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	1.645283
N3	C4	1.474203
C4	C5	1.516544
C4	H19	1.091330
C4	H18	1.090702
C5	H21	1.089344
C5	H20	1.090792
C5	H22	1.089331
Si6	N8	1.645790
Si6	F7	1.578139
N8	C11	1.473842
N8	C9	1.481710
C9	H23	1.090984
C9	H24	1.089666
C9	C10	1.515794
C10	H25	1.089870
C10	H27	1.089235
C10	H26	1.090198
C11	H29	1.091281
C11	H28	1.090988
C11	C12	1.516458
C12	H30	1.089535
C12	H32	1.089300
C12	H31	1.091091

Total SCF energy

	Value	Units
Total Energy	-814.15105425	Eh
Nuclear Repulsion	911.65369905	Eh
Electronic Energy	-1725.80475330	Eh
One Electron Energy	-2909.45972534	Eh
Two Electron Energy	1183.65497204	Eh
Potential Energy	-1623.49549749	Eh
Kinetic Energy	809.34444324	Eh
Virial Ratio	2.00593889

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.13188	-0.11170	0.02018
y	1.92649	-1.83994	0.08655
z	-12.09779	11.56278	-0.53500
μ [Debye]			1.37850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-814.15105425	Eh
Dispersion correction	-0.01887412	Eh
Final Single Point Energy	-814.11766027	Eh
Nuclear Repulsion	911.65369905	Eh

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