Si_11_R_1_11_R_1_11_opt_orca

Title:	Si_11_R_1_11_R_1_11_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488288
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C7H5F3Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

16
Si_11_R_1_11_R_1_11_opt_orca
F	4.129460	-1.318258	0.702468
C	3.841451	-0.308925	-0.037311
Si	1.704801	-0.155877	0.031214
C	-0.029541	-0.009722	0.025069
C	-0.758428	-0.356765	-1.160233
C	-2.121502	-0.226511	-1.145181
C	-2.770083	0.234295	0.009943
C	-2.062911	0.573615	1.172725
C	-0.698745	0.459502	1.202957
F	4.066857	-0.491695	-1.293340
F	4.262557	0.817322	0.416667
H	-0.265916	-0.715560	-2.056203
H	-2.696168	-0.481617	-2.025847
H	-3.849350	0.330136	0.004177
H	-2.592655	0.926263	2.047812
H	-0.159726	0.723697	2.104983

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	C2	1.284124
C2	F10	1.289117
C2	F11	1.285247
Si3	C4	1.740500
C4	C5	1.434105
C4	C9	1.433675
C5	H12	1.083542
C5	C6	1.369366
C6	C7	1.402609
C6	H13	1.082078
C7	H14	1.083529
C7	C8	1.402602
C8	C9	1.369264
C8	H15	1.082020
C9	H16	1.083509

Total SCF energy

	Value	Units
Total Energy	-856.40690680	Eh
Nuclear Repulsion	639.70870249	Eh
Electronic Energy	-1496.11560930	Eh
One Electron Energy	-2419.87788027	Eh
Two Electron Energy	923.76227098	Eh
Potential Energy	-1708.71975093	Eh
Kinetic Energy	852.31284412	Eh
Virial Ratio	2.00480347

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-22.95177	20.92843	-2.02334
y	1.85532	-1.70969	0.14562
z	0.24632	-0.15326	0.09306
μ [Debye]			5.16166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-856.4069068	Eh
Dispersion correction	-0.00896088	Eh
Final Single Point Energy	-856.38550671	Eh
Nuclear Repulsion	639.70870249	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License