Si_10_P_1_10_F_P_1_10_F_opt_orca

Title:	Si_10_P_1_10_F_P_1_10_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488270
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H5F3Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

15
Si_10_P_1_10_F_P_1_10_F_opt_orca
F	-3.119744	-0.970971	-0.871536
Si	-2.418750	0.181669	-0.015361
F	-3.000616	0.029236	1.465489
F	-2.890561	1.588251	-0.610484
C	-0.586022	0.055034	-0.020912
C	0.039865	-0.916166	0.763978
C	1.420365	-1.028101	0.783362
C	2.195624	-0.168663	0.018444
C	1.588788	0.798899	-0.768164
C	0.206589	0.910318	-0.788829
H	-0.547909	-1.591369	1.373809
H	1.891366	-1.782661	1.399064
H	3.274505	-0.251638	0.039054
H	2.194157	1.470398	-1.362643
H	-0.247657	1.675864	-1.405270

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	Si2	1.597813
Si2	C5	1.837106
Si2	F4	1.598515
Si2	F3	1.598349
C5	C6	1.396788
C5	C10	1.396223
C6	C7	1.385166
C6	H11	1.083176
C7	C8	1.387357
C7	H12	1.081800
C8	C9	1.386787
C8	H13	1.082263
C9	C10	1.386836
C9	H14	1.082029
C10	H15	1.082774

Total SCF energy

	Value	Units
Total Energy	-819.46410775	Eh
Nuclear Repulsion	609.99026429	Eh
Electronic Energy	-1429.45437204	Eh
One Electron Energy	-2343.55463276	Eh
Two Electron Energy	914.10026072	Eh
Potential Energy	-1634.51378318	Eh
Kinetic Energy	815.04967542	Eh
Virial Ratio	2.00541615

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.63550	-15.41715	1.21835
y	-1.20449	1.13752	-0.06697
z	0.06717	-0.07106	-0.00389
μ [Debye]			3.10150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.46410775	Eh
Dispersion correction	-0.00850236	Eh
Final Single Point Energy	-819.44710445	Eh
Nuclear Repulsion	609.99026429	Eh

Report data

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