Si_25_P_1_25_O_P_1_25_O_sp_orca

Title:	Si_25_P_1_25_O_P_1_25_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488466
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16N2OSi
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

38
Si_25_P_1_25_O_P_1_25_O_sp_orca
N	1.512207	0.415399	0.275905
C	2.897402	0.531474	0.469180
C	3.433634	1.798321	0.695410
C	4.794559	1.963770	0.889928
C	5.645507	0.870446	0.862094
C	5.111180	-0.390020	0.638718
C	3.751876	-0.570313	0.442731
Si	0.586891	-0.973592	-0.039558
N	-1.048569	-0.472901	-0.200278
C	-2.165113	-1.333027	-0.383080
C	-2.020792	-2.722159	-0.355994
C	-3.126323	-3.537109	-0.528976
C	-4.390494	-3.002605	-0.729206
C	-4.532416	-1.626580	-0.758519
C	-3.435344	-0.795089	-0.589966
C	-1.310261	0.928644	-0.144262
C	-1.207343	1.702098	-1.293963
C	-1.431734	3.069713	-1.232561
C	-1.760957	3.667102	-0.024581
C	-1.871411	2.893513	1.122510
C	-1.646851	1.526187	1.064850
O	1.118446	-2.394323	-0.141540
H	1.033465	1.302334	0.329722
H	2.780952	2.664081	0.718654
H	5.187976	2.956858	1.063099
H	6.708714	0.997885	1.012693
H	5.760243	-1.255592	0.615520
H	3.360663	-1.564029	0.270961
H	-1.050122	-3.174973	-0.208508
H	-2.989038	-4.610224	-0.504812
H	-5.247620	-3.648679	-0.861237
H	-5.506547	-1.182045	-0.915241
H	-3.585052	0.274683	-0.621507
H	-0.954623	1.226532	-2.233172
H	-1.347499	3.668106	-2.129811
H	-1.932829	4.733982	0.022867
H	-2.130264	3.355691	2.065722
H	-1.733492	0.913858	1.953432

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	C2	1.403422
N1	Si8	1.698535
N1	H23	1.009328
C2	C3	1.394140
C2	C7	1.394547
C3	H24	1.084470
C3	C4	1.384676
C4	C5	1.385729
C4	H25	1.082122
C5	H26	1.081356
C5	C6	1.387147
C6	H27	1.082144
C6	C7	1.385144
C7	H28	1.081676
Si8	O22	1.520338
Si8	N9	1.717921
N9	C10	1.421233
N9	C16	1.426867
C10	C15	1.394871
C10	C11	1.396871
C11	C12	1.384292
C11	H29	1.081200
C12	H30	1.082131
C12	C13	1.387053
C13	C14	1.383635
C13	H31	1.081438
C14	C15	1.386851
C14	H32	1.082176
C15	H33	1.080657
C16	C17	1.389473
C16	C21	1.390073
C17	H34	1.082656
C17	C18	1.387261
C18	H35	1.081770
C18	C19	1.387255
C19	H36	1.081677
C19	C20	1.387969
C20	H37	1.081787
C20	C21	1.386843
C21	H38	1.082604

Total SCF energy

	Value	Units
Total Energy	-1167.12599733	Eh
Nuclear Repulsion	1781.85046614	Eh
Electronic Energy	-2948.97646347	Eh
One Electron Energy	-5133.90535374	Eh
Two Electron Energy	2184.92889027	Eh
Potential Energy	-2331.61448734	Eh
Kinetic Energy	1164.48849001	Eh
Virial Ratio	2.00226495
MP2 Energy	-1169.00775709	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55765	0.68752	-0.87012
y	6.26642	-4.16193	2.10449
z	0.54319	-0.43113	0.11207
μ [Debye]			5.79539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1167.12599733	Eh
Dispersion correction	-0.03735108	Eh
Final Single Point Energy	-1169.04510817	Eh
Nuclear Repulsion	1781.85046614	Eh
MP2 Energy	-1169.00775709	Eh

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