Si_26_R_1_26_R_1_26_sp_orca

Title:	Si_26_R_1_26_R_1_26_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488481
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20N2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

47
Si_26_R_1_26_R_1_26_sp_orca
N	-1.553259	0.013584	0.240123
C	-2.149290	-1.207327	0.396269
C	-3.500743	-1.408925	0.022554
C	-4.085345	-2.635546	0.226753
C	-3.353727	-3.667513	0.816782
C	-2.022324	-3.474023	1.200449
C	-1.418803	-2.256737	0.998168
C	-1.871248	0.841750	-0.797049
C	-2.117350	0.310968	-2.089447
C	-2.318251	1.168678	-3.144004
C	-2.293126	2.550827	-2.945320
C	-2.059334	3.085198	-1.676276
C	-1.856092	2.246085	-0.605154
Si	-0.415021	0.697985	1.549325
N	1.109719	0.465514	0.696151
C	2.213500	0.552755	1.573800
C	2.124004	0.095154	2.898762
C	3.163810	0.329159	3.780012
C	4.312790	0.973172	3.340854
C	4.424942	1.382335	2.009931
C	3.394994	1.168363	1.123422
C	1.418055	0.056363	-0.614619
C	1.077669	0.855185	-1.713476
C	1.451963	0.458300	-2.984732
C	2.142719	-0.731816	-3.171801
C	2.483263	-1.526110	-2.077124
C	2.136411	-1.132673	-0.802551
H	-4.089181	-0.580371	-0.351125
H	-5.123053	-2.789573	-0.034103
H	-3.824335	-4.626254	0.989482
H	-1.464983	-4.290081	1.638445
H	-0.367758	-2.131858	1.231639
H	-2.057547	-0.756769	-2.252556
H	-2.478556	0.769594	-4.136085
H	-2.471907	3.215694	-3.780008
H	-2.088539	4.155485	-1.525642
H	-1.818240	2.662861	0.396486
H	1.288580	-0.516655	3.221311
H	3.096780	-0.031760	4.796647
H	5.133707	1.137312	4.025362
H	5.320681	1.887079	1.675225
H	3.469053	1.524896	0.104854
H	0.621156	1.822961	-1.557412
H	1.233129	1.095855	-3.830283
H	2.436225	-1.034798	-4.167669
H	3.028250	-2.447885	-2.226298
H	2.411495	-1.740752	0.050415

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	1.364808
N1	C2	1.367574
C2	C7	1.413207
C2	C3	1.416591
C3	C4	1.374065
C3	H28	1.082773
C4	H29	1.081022
C4	C5	1.395835
C5	C6	1.399026
C5	H30	1.081888
C6	C7	1.373659
C6	H31	1.080935
C7	H32	1.083881
C8	C13	1.417466
C8	C9	1.418657
C9	C10	1.374088
C9	H33	1.081778
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	1.762606
N15	C16	1.412873
N15	C22	1.407336
C16	C21	1.406322
C16	C17	1.404611
C17	H38	1.084565
C17	C18	1.382952
C18	H39	1.080880
C18	C19	1.388441
C19	C20	1.396907
C19	H40	1.081387
C20	C21	1.375673
C20	H41	1.081269
C21	H42	1.081703
C22	C27	1.401842
C22	C23	1.400523
C23	C24	1.383367
C23	H43	1.081365
C24	H44	1.081352
C24	C25	1.388710
C25	H45	1.081525
C25	C26	1.394701
C26	H46	1.081172
C26	C27	1.378273
C27	H47	1.083043

Total SCF energy

	Value	Units
Total Energy	-1321.68724284	Eh
Nuclear Repulsion	2480.37143266	Eh
Electronic Energy	-3802.05867550	Eh
One Electron Energy	-6685.62012012	Eh
Two Electron Energy	2883.56144461	Eh
Potential Energy	-2640.40150430	Eh
Kinetic Energy	1318.71426146	Eh
Virial Ratio	2.00225445
MP2 Energy	-1323.94987405	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	2.13673	-4.31935	-2.18262
y	-2.54674	2.11172	-0.43502
z	-5.46004	4.71766	-0.74238
μ [Debye]			5.96332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1321.68724284	Eh
Dispersion correction	-0.05136156	Eh
Final Single Point Energy	-1324.00123561	Eh
Nuclear Repulsion	2480.37143266	Eh
MP2 Energy	-1323.94987405	Eh

Report data

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