Si_26_R_1_26_R_1_26_hess_orca

Title:	Si_26_R_1_26_R_1_26_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488479
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20N2Si
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

47
Si_26_R_1_26_R_1_26_hess_orca
N	-1.610591	0.087290	0.399264
C	-2.206621	-1.133620	0.555410
C	-3.558075	-1.335218	0.181695
C	-4.142677	-2.561839	0.385894
C	-3.411058	-3.593806	0.975923
C	-2.079656	-3.400317	1.359589
C	-1.476134	-2.183031	1.157309
C	-1.928580	0.915457	-0.637908
C	-2.174681	0.384674	-1.930306
C	-2.375582	1.242385	-2.984863
C	-2.350458	2.624534	-2.786179
C	-2.116666	3.158905	-1.517135
C	-1.913424	2.319792	-0.446013
Si	-0.472352	0.771692	1.708465
N	1.052387	0.539221	0.855292
C	2.156169	0.626461	1.732940
C	2.066672	0.168860	3.057903
C	3.106478	0.402865	3.939153
C	4.255459	1.046879	3.499995
C	4.367611	1.456041	2.169071
C	3.337663	1.242069	1.282563
C	1.360723	0.130070	-0.455479
C	1.020337	0.928891	-1.554335
C	1.394631	0.532007	-2.825591
C	2.085388	-0.658109	-3.012660
C	2.425931	-1.452404	-1.917984
C	2.079079	-1.058966	-0.643410
H	-4.146513	-0.506664	-0.191984
H	-5.180384	-2.715866	0.125038
H	-3.881666	-4.552547	1.148623
H	-1.522315	-4.216374	1.797585
H	-0.425090	-2.058152	1.390780
H	-2.114878	-0.683062	-2.093415
H	-2.535887	0.843301	-3.976944
H	-2.529239	3.289401	-3.620867
H	-2.145870	4.229192	-1.366502
H	-1.875572	2.736568	0.555626
H	1.231249	-0.442948	3.380451
H	3.039448	0.041946	4.955788
H	5.076375	1.211019	4.184503
H	5.263349	1.960785	1.834366
H	3.411721	1.598603	0.263994
H	0.563825	1.896668	-1.398271
H	1.175797	1.169562	-3.671142
H	2.378893	-0.961091	-4.008529
H	2.970919	-2.374178	-2.067157
H	2.354163	-1.667045	0.209556

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	Si14	1.864940
N1	C8	1.364809
N1	C2	1.367573
C2	C7	1.413208
C2	C3	1.416592
C3	C4	1.374065
C3	H28	1.082773
C4	H29	1.081021
C4	C5	1.395835
C5	C6	1.399024
C5	H30	1.081888
C6	C7	1.373660
C6	H31	1.080934
C7	H32	1.083881
C8	C13	1.417466
C8	C9	1.418657
C9	C10	1.374089
C9	H33	1.081777
C10	C11	1.396582
C10	H34	1.081291
C11	C12	1.396669
C11	H35	1.081996
C12	C13	1.375762
C12	H36	1.081230
C13	H37	1.085549
Si14	N15	1.762605
N15	C16	1.412874
N15	C22	1.407337
C16	C21	1.406322
C16	C17	1.404612
C17	H38	1.084563
C17	C18	1.382952
C18	H39	1.080880
C18	C19	1.388442
C19	C20	1.396907
C19	H40	1.081386
C20	C21	1.375672
C20	H41	1.081268
C21	H42	1.081704
C22	C27	1.401842
C22	C23	1.400522
C23	C24	1.383367
C23	H43	1.081366
C24	H44	1.081352
C24	C25	1.388710
C25	H45	1.081526
C25	C26	1.394701
C26	H46	1.081171
C26	C27	1.378274
C27	H47	1.083043

Total SCF energy

	Value	Units
Total Energy	-1322.32721395	Eh
Nuclear Repulsion	2480.37143236	Eh
Electronic Energy	-3802.69864631	Eh
One Electron Energy	-6684.88491338	Eh
Two Electron Energy	2882.18626707	Eh
Potential Energy	-2636.10325014	Eh
Kinetic Energy	1313.77603619	Eh
Virial Ratio	2.00650886

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	2.13673	-3.39490	-1.25817
y	-2.54674	2.13945	-0.40729
z	-5.46004	4.87092	-0.58912
μ [Debye]			3.67986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.32721395	Eh
Dispersion correction	-0.04215698	Eh
Final Single Point Energy	-1322.30202775	Eh
Nuclear Repulsion	2480.37143236	Eh
Zero point vibrational energy	0.38694222	Eh


Total enthalpy	-1321.89210335	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03436455	Eh
Rotational entropy	0.01685128	Eh
Translational entropy	0.02070308	Eh
Final entropy	0.07191891	Eh
Final Gibbs free energy	-1321.96402226	Eh

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