Si_28_R_1_28_R_1_28_opt_orca

Title:	Si_28_R_1_28_R_1_28_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488504
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H4F2N2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

13
Si_28_R_1_28_R_1_28_opt_orca
F	4.044191	-0.475319	0.148987
N	2.729586	-0.327621	0.091458
F	2.226410	-0.558139	1.304317
Si	2.038839	0.164748	-1.409314
N	0.162464	0.072575	-0.469277
C	-0.436115	-0.874293	0.169669
C	-1.880015	-0.446940	0.501260
C	-2.029186	0.803643	0.006094
C	-0.808959	1.101448	-0.628904
H	0.017753	-1.826292	0.431673
H	-2.592556	-1.067992	1.034396
H	-2.900847	1.444008	0.030913
H	-0.571565	1.990275	-1.211272

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
F1	N2	1.324126
N2	Si4	1.723913
N2	F3	1.333174
N5	C6	1.289615
N5	C9	1.423981
C6	H10	1.086713
C6	C7	1.541892
C7	H11	1.085198
C7	C8	1.353292
C8	C9	1.407432
C8	H12	1.081885
C9	H13	1.088817

Total SCF energy

	Value	Units
Total Energy	-751.15618880	Eh
Nuclear Repulsion	495.82068827	Eh
Electronic Energy	-1246.97687707	Eh
One Electron Energy	-1990.82276474	Eh
Two Electron Energy	743.84588767	Eh
Potential Energy	-1499.03849118	Eh
Kinetic Energy	747.88230238	Eh
Virial Ratio	2.00437754

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-13.47173	8.99451	-4.47722
y	1.59314	-1.05639	0.53674
z	-0.79234	-0.03157	-0.82391
μ [Debye]			11.65144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-751.1561888	Eh
Dispersion correction	-0.0069055	Eh
Final Single Point Energy	-751.18557523	Eh
Nuclear Repulsion	495.82068827	Eh

Report data

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