Si_14_P_1_14_O_P_1_14_O_opt_orca

Title:	Si_14_P_1_14_O_P_1_14_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488321
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8N2OSi
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Si_14_P_1_14_O_P_1_14_O_opt_orca
C	2.731554	-0.080503	0.130574
N	1.371767	-0.270551	-0.330529
Si	-0.002395	0.225370	0.520200
N	-1.371757	-0.171989	-0.388344
C	-2.730203	0.146986	-0.000313
O	-0.005428	0.912744	1.877485
H	2.722982	0.490370	1.056563
H	3.328737	0.474845	-0.595558
H	3.234085	-1.029220	0.331315
H	1.296319	-0.754618	-1.209852
H	-1.295254	-0.663788	-1.263283
H	-3.331932	-0.750096	0.160022
H	-2.718257	0.707256	0.932053
H	-3.230118	0.763393	-0.750631

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H7	1.087853
C1	H8	1.091928
C1	N2	1.448363
C1	H9	1.092199
N2	Si3	1.690562
N2	H10	1.006589
Si3	O6	1.521419
Si3	N4	1.690710
N4	C5	1.448340
N4	H11	1.006597
C5	H13	1.087820
C5	H14	1.092177
C5	H12	1.092035

Total SCF energy

	Value	Units
Total Energy	-554.39179610	Eh
Nuclear Repulsion	306.87443531	Eh
Electronic Energy	-861.26623141	Eh
One Electron Energy	-1371.91512839	Eh
Two Electron Energy	510.64889699	Eh
Potential Energy	-1106.18124082	Eh
Kinetic Energy	551.78944472	Eh
Virial Ratio	2.00471620

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01562	-0.01145	0.00417
y	-1.77575	0.82775	-0.94800
z	-3.75848	1.89603	-1.86245
μ [Debye]			5.31196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-554.3917961	Eh
Dispersion correction	-0.00601783	Eh
Final Single Point Energy	-554.37659704	Eh
Nuclear Repulsion	306.87443531	Eh

Report data

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