Si_25_P_1_25_F_P_1_25_F_sp_orca

Title:	Si_25_P_1_25_F_P_1_25_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488463
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16F2N2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

39
Si_25_P_1_25_F_P_1_25_F_sp_orca
N	1.297430	-0.899211	-1.771769
C	2.013594	-1.169813	-0.599737
C	2.152846	-2.477520	-0.140355
C	2.820991	-2.737490	1.043092
C	3.346665	-1.699540	1.798901
C	3.215390	-0.397397	1.341673
C	2.567842	-0.131719	0.145594
Si	0.089781	0.303732	-1.886062
F	-0.894066	-0.188664	-3.058587
F	0.627424	1.733627	-2.368939
N	-0.686264	0.495916	-0.371976
C	-0.944799	-0.687941	0.371890
C	-1.605123	-1.765102	-0.208783
C	-1.775591	-2.944405	0.503286
C	-1.308190	-3.049288	1.802527
C	-0.667863	-1.965798	2.389991
C	-0.481807	-0.793343	1.680225
C	-1.162201	1.720417	0.163178
C	-0.313602	2.805943	0.349453
C	-0.804579	3.993704	0.871572
C	-2.138218	4.105388	1.231161
C	-2.982877	3.017038	1.061790
C	-2.501798	1.834460	0.526914
H	1.277856	-1.657677	-2.435918
H	1.706778	-3.291396	-0.698893
H	2.915236	-3.759866	1.384736
H	3.860027	-1.904503	2.728452
H	3.633785	0.422351	1.911122
H	2.511691	0.886148	-0.220419
H	-2.002620	-1.682075	-1.212437
H	-2.288246	-3.776926	0.039199
H	-1.443608	-3.968499	2.356582
H	-0.292682	-2.041682	3.401737
H	0.042738	0.040795	2.126744
H	0.735340	2.722450	0.100465
H	-0.133928	4.831913	1.007673
H	-2.516603	5.030809	1.644180
H	-4.026329	3.091434	1.338406
H	-3.164171	0.989478	0.388601

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	Si8	1.708377
N1	C2	1.399920
N1	H24	1.008339
C2	C3	1.393026
C2	C7	1.392964
C3	C4	1.383672
C3	H25	1.083206
C4	C5	1.387415
C4	H26	1.082061
C5	H27	1.081488
C5	C6	1.386314
C6	C7	1.385824
C6	H28	1.082272
C7	H29	1.083131
Si8	F10	1.602133
Si8	F9	1.607863
Si8	N11	1.712202
N11	C18	1.418559
N11	C12	1.421863
C12	C13	1.390498
C12	C17	1.391838
C13	C14	1.388113
C13	H30	1.082690
C14	C15	1.384735
C14	H31	1.082258
C15	C16	1.388914
C15	H32	1.081787
C16	C17	1.383125
C16	H33	1.081734
C17	H34	1.081810
C18	C19	1.390390
C18	C23	1.392778
C19	H35	1.081317
C19	C20	1.387243
C20	C21	1.385774
C20	H36	1.082077
C21	H37	1.081741
C21	C22	1.388035
C22	H38	1.082055
C22	C23	1.384204
C23	H39	1.082526

Total SCF energy

	Value	Units
Total Energy	-1291.55747941	Eh
Nuclear Repulsion	2111.79313972	Eh
Electronic Energy	-3403.35061913	Eh
One Electron Energy	-5969.39621339	Eh
Two Electron Energy	2566.04559426	Eh
Potential Energy	-2580.28436531	Eh
Kinetic Energy	1288.72688590	Eh
Virial Ratio	2.00219643
MP2 Energy	-1293.58173858	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01016	-0.97245	0.03771
y	-5.26671	4.62970	-0.63701
z	18.12751	-17.30877	0.81874
μ [Debye]			2.63850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1291.55747941	Eh
Dispersion correction	-0.04004945	Eh
Final Single Point Energy	-1293.62178802	Eh
Nuclear Repulsion	2111.79313972	Eh
MP2 Energy	-1293.58173858	Eh

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