Si_26_P_1_26_O_P_1_26_O_opt_orca

Title:	Si_26_P_1_26_O_P_1_26_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488477
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20N2OSi
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

48
Si_26_P_1_26_O_P_1_26_O_opt_orca
O	-0.555903	-3.143842	-0.650515
Si	-0.297403	-1.678008	-0.356011
N	1.165702	-1.015530	0.249243
C	1.550651	0.310194	-0.075902
C	1.871539	1.212356	0.933700
C	2.217871	2.512413	0.614625
C	2.237668	2.930577	-0.709624
C	1.923236	2.032150	-1.716071
C	1.592659	0.721709	-1.401887
C	2.065786	-1.797946	1.013597
C	1.589564	-2.691559	1.967289
C	2.470759	-3.473231	2.696800
C	3.838243	-3.356418	2.503943
C	4.315277	-2.454897	1.563334
C	3.440018	-1.686043	0.815016
N	-1.413383	-0.388289	-0.558580
C	-1.395798	0.721530	0.323773
C	-1.335985	2.016469	-0.181860
C	-1.286877	3.094634	0.682790
C	-1.285470	2.893909	2.057417
C	-1.349520	1.605506	2.562190
C	-1.418270	0.521766	1.698467
C	-2.437922	-0.451832	-1.533020
C	-3.721608	0.003787	-1.241465
C	-4.719527	-0.070919	-2.198368
C	-4.461310	-0.613560	-3.448805
C	-3.185811	-1.072150	-3.737537
C	-2.176489	-0.980117	-2.793062
H	1.834925	0.891839	1.966225
H	2.459285	3.208958	1.406346
H	2.502832	3.950424	-0.954233
H	1.948520	2.343375	-2.752039
H	1.381298	0.012514	-2.194075
H	0.525318	-2.785600	2.145967
H	2.081177	-4.169896	3.426984
H	4.525274	-3.961256	3.080154
H	5.380104	-2.356020	1.398376
H	3.824685	-0.998205	0.073471
H	-1.313236	2.169103	-1.252423
H	-1.231916	4.097517	0.280985
H	-1.239568	3.739567	2.730476
H	-1.362140	1.439126	3.631241
H	-1.506921	-0.482519	2.097320
H	-3.941471	0.412461	-0.263941
H	-5.712099	0.285870	-1.956953
H	-5.246487	-0.678554	-4.189720
H	-2.966264	-1.496045	-4.708260
H	-1.180912	-1.325316	-3.045579

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	Si2	1.517308
Si2	N3	1.716358
Si2	N16	1.717504
N3	C10	1.416532
N3	C4	1.418256
C4	C5	1.391460
C4	C9	1.389009
C5	C6	1.382716
C5	H29	1.081748
C6	C7	1.388844
C6	H30	1.081794
C7	C8	1.385270
C7	H31	1.081773
C8	H32	1.082003
C8	C9	1.387533
C9	H33	1.084063
C10	C11	1.390992
C10	C15	1.393008
C11	C12	1.385533
C11	H34	1.083231
C12	C13	1.385948
C12	H35	1.081797
C13	H36	1.081601
C13	C14	1.387461
C14	C15	1.384628
C14	H37	1.082056
C15	H38	1.082118
N16	C23	1.415363
N16	C17	1.417940
C17	C18	1.391441
C17	C22	1.389314
C18	C19	1.382921
C18	H39	1.081628
C19	C20	1.389205
C19	H40	1.081777
C20	C21	1.385237
C20	H41	1.081782
C21	H42	1.081994
C21	C22	1.387529
C22	H43	1.084219
C23	C24	1.392998
C23	C28	1.391092
C24	C25	1.384589
C24	H44	1.082085
C25	H45	1.082025
C25	C26	1.387346
C26	H46	1.081518
C26	C27	1.385846
C27	H47	1.081754
C27	C28	1.385364
C28	H48	1.083559

Total SCF energy

	Value	Units
Total Energy	-1398.10985961	Eh
Nuclear Repulsion	2700.66442209	Eh
Electronic Energy	-4098.77428170	Eh
One Electron Energy	-7277.24109790	Eh
Two Electron Energy	3178.46681620	Eh
Potential Energy	-2786.99695834	Eh
Kinetic Energy	1388.88709872	Eh
Virial Ratio	2.00664040

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.50434	-1.14889	0.35545
y	8.48371	-6.41060	2.07310
z	1.81082	-1.37433	0.43649
μ [Debye]			5.46021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1398.10985961	Eh
Dispersion correction	-0.04374558	Eh
Final Single Point Energy	-1398.0853078	Eh
Nuclear Repulsion	2700.66442209	Eh

Report data

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