Si_26_P_1_26_F_1_P_1_26_F_1_sp_orca

Title:	Si_26_P_1_26_F_1_P_1_26_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488472
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20FN2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

48
Si_26_P_1_26_F_1_P_1_26_F_1_sp_orca
F	0.148755	0.506064	2.737673
Si	0.053766	0.224484	1.194124
N	-1.394416	-0.282471	0.569223
C	-1.677287	0.064030	-0.793567
C	-1.756152	1.402676	-1.149167
C	-1.977617	1.747104	-2.474921
C	-2.136853	0.754501	-3.428069
C	-2.075764	-0.583764	-3.058652
C	-1.839494	-0.936674	-1.741805
C	-2.313119	-1.091090	1.307461
C	-1.841714	-2.167249	2.045538
C	-2.727291	-2.930705	2.791061
C	-4.081148	-2.636902	2.769170
C	-4.547608	-1.573458	2.007342
C	-3.667966	-0.789395	1.280886
N	1.412074	0.444467	0.274799
C	2.493401	1.298832	0.663793
C	2.234450	2.589309	1.100247
C	3.285264	3.399712	1.504086
C	4.586487	2.927365	1.445399
C	4.837909	1.641533	0.984875
C	3.794372	0.818348	0.598680
C	1.475022	-0.233369	-0.990455
C	1.515382	-1.619190	-1.022905
C	1.542238	-2.273197	-2.246618
C	1.539662	-1.540643	-3.422705
C	1.511575	-0.152335	-3.379299
C	1.475433	0.508052	-2.163780
H	-1.681192	2.174992	-0.391061
H	-2.045004	2.789319	-2.755140
H	-2.320926	1.021524	-4.459667
H	-2.204928	-1.356900	-3.803346
H	-1.776398	-1.976737	-1.451068
H	-0.791065	-2.441863	2.019048
H	-2.358747	-3.765666	3.370607
H	-4.774328	-3.239386	3.339511
H	-5.604363	-1.345661	1.986266
H	-4.031119	0.047510	0.698827
H	1.222424	2.980774	1.099035
H	3.084666	4.404804	1.848146
H	5.406429	3.562135	1.751255
H	5.853344	1.273552	0.933546
H	3.989803	-0.186388	0.247375
H	1.555504	-2.188281	-0.100791
H	1.581339	-3.353419	-2.277546
H	1.569036	-2.050017	-4.376192
H	1.513099	0.418717	-4.297407
H	1.445436	1.588718	-2.123185

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	1.571895
Si2	N3	1.656724
Si2	N16	1.654857
N3	C4	1.434321
N3	C10	1.429292
C4	C5	1.387315
C4	C9	1.388119
C5	H29	1.084811
C5	C6	1.387552
C6	H30	1.081331
C6	C7	1.385319
C7	C8	1.389660
C7	H31	1.081378
C8	H32	1.081199
C8	C9	1.383638
C9	H33	1.081776
C10	C15	1.388285
C10	C11	1.387479
C11	H34	1.086268
C11	C12	1.386693
C12	H35	1.081137
C12	C13	1.385543
C13	H36	1.081099
C13	C14	1.388841
C14	C15	1.384292
C14	H37	1.081234
C15	H38	1.082166
N16	C23	1.436764
N16	C17	1.431965
C17	C22	1.388391
C17	C18	1.386679
C18	H39	1.085100
C18	C19	1.387101
C19	C20	1.385546
C19	H40	1.081123
C20	H41	1.081104
C20	C21	1.388762
C21	C22	1.384106
C21	H42	1.081274
C22	H43	1.082175
C23	C28	1.387947
C23	C24	1.386788
C24	C25	1.387775
C24	H44	1.084329
C25	C26	1.385577
C25	H45	1.081372
C26	H46	1.081417
C26	C27	1.389270
C27	C28	1.383800
C27	H47	1.081215
C28	H48	1.081844

Total SCF energy

	Value	Units
Total Energy	-1421.88640776	Eh
Nuclear Repulsion	2709.43552808	Eh
Electronic Energy	-4131.32193583	Eh
One Electron Energy	-7305.06296022	Eh
Two Electron Energy	3173.74102438	Eh
Potential Energy	-2840.55605451	Eh
Kinetic Energy	1418.66964676	Eh
Virial Ratio	2.00226745
MP2 Energy	-1424.26003788	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48509	0.44142	-0.04366
y	-2.02149	1.96400	-0.05750
z	-10.80111	10.48565	-0.31546
μ [Debye]			0.82256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1421.88640776	Eh
Dispersion correction	-0.0510095	Eh
Final Single Point Energy	-1424.31104737	Eh
Nuclear Repulsion	2709.43552808	Eh
MP2 Energy	-1424.26003788	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License