Si_25_R_1_25_R_1_25_hess_orca

Title:	Si_25_R_1_25_R_1_25_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488467
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16N2Si
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

37
Si_25_R_1_25_R_1_25_hess_orca
N	1.543972	-0.209584	0.078533
C	2.906506	-0.163176	0.113542
C	3.687272	-0.794964	-0.886058
C	5.053863	-0.718003	-0.826746
C	5.676387	-0.018036	0.216767
C	4.916396	0.611253	1.207030
C	3.546924	0.541736	1.162277
Si	0.522256	-1.319768	-0.866871
N	-1.037148	-0.492827	-0.270815
C	-2.142295	-1.289418	-0.071112
C	-1.981272	-2.584725	0.468570
C	-3.079262	-3.391307	0.636821
C	-4.349745	-2.935000	0.261283
C	-4.518303	-1.663492	-0.286474
C	-3.430290	-0.842134	-0.462349
C	-1.167132	0.873166	-0.164661
C	-0.449136	1.733707	-1.031658
C	-0.561137	3.097417	-0.887851
C	-1.371819	3.630166	0.114895
C	-2.079819	2.791149	0.982049
C	-1.993917	1.427936	0.847230
H	1.120055	0.359887	0.808029
H	3.221229	-1.332386	-1.703594
H	5.655164	-1.194986	-1.587852
H	6.756236	0.035323	0.254418
H	5.407145	1.148102	2.006514
H	2.954972	1.022492	1.932336
H	-1.013829	-2.923618	0.821966
H	-2.967713	-4.372832	1.075747
H	-5.207103	-3.583203	0.385634
H	-5.497836	-1.337651	-0.607441
H	-3.543576	0.106986	-0.970639
H	0.100704	1.333981	-1.874438
H	-0.047926	3.755687	-1.574923
H	-1.458200	4.703600	0.220323
H	-2.680255	3.216612	1.774341
H	-2.491169	0.777609	1.555676

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	H22	1.017923
N1	C2	1.363774
N1	Si8	1.780506
C2	C3	1.417022
C2	C7	1.416644
C3	C4	1.370041
C3	H23	1.083690
C4	C5	1.402287
C4	H24	1.080906
C5	H25	1.081822
C5	C6	1.397931
C6	C7	1.371965
C6	H26	1.080840
C7	H27	1.083755
Si8	N9	1.863023
N9	C16	1.376264
N9	C10	1.376876
C10	C15	1.418471
C10	C11	1.412447
C11	H28	1.084289
C11	C12	1.372758
C12	C13	1.401204
C12	H29	1.080967
C13	H30	1.081986
C13	C14	1.394698
C14	C15	1.374530
C14	H31	1.081054
C15	H32	1.082599
C16	C21	1.419601
C16	C17	1.416945
C17	C18	1.375838
C17	H33	1.082766
C18	H34	1.081098
C18	C19	1.395180
C19	H35	1.082052
C19	C20	1.398989
C20	C21	1.372554
C20	H36	1.081327
C21	H37	1.082627

Total SCF energy

	Value	Units
Total Energy	-1091.78254741	Eh
Nuclear Repulsion	1614.32885465	Eh
Electronic Energy	-2706.11140206	Eh
One Electron Energy	-4654.66105848	Eh
Two Electron Energy	1948.54965642	Eh
Potential Energy	-2176.82322217	Eh
Kinetic Energy	1085.04067477	Eh
Virial Ratio	2.00621347

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05051	0.11947	0.06896
y	3.83393	-3.37697	0.45696
z	2.81179	-2.28955	0.52224
μ [Debye]			1.77253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1091.78254741	Eh
Dispersion correction	-0.02912234	Eh
Final Single Point Energy	-1091.75777018	Eh
Nuclear Repulsion	1614.32885465	Eh
Zero point vibrational energy	0.30458095	Eh


Total enthalpy	-1091.43484774	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02552955	Eh
Rotational entropy	0.01644484	Eh
Translational entropy	0.02037145	Eh
Final entropy	0.06234584	Eh
Final Gibbs free energy	-1091.49719358	Eh

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