Si_4_P_1_4_F_P_1_4_F_opt_orca

Title:	Si_4_P_1_4_F_P_1_4_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488688
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H6F2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

15
Si_4_P_1_4_F_P_1_4_F_opt_orca
Si	2.424409	0.115061	-0.264551
F	3.144125	-1.087903	0.527057
C	0.590798	0.024078	-0.036256
C	-0.093814	-1.163610	-0.302932
C	-1.473573	-1.228666	-0.193168
C	-2.191523	-0.103643	0.186914
C	-1.527116	1.082082	0.460988
C	-0.145997	1.145628	0.349786
F	2.945730	1.512211	0.341289
H	2.867644	0.029727	-1.671283
H	0.448560	-2.054697	-0.597444
H	-1.989718	-2.155973	-0.403754
H	-3.269489	-0.152555	0.270019
H	-2.085312	1.958667	0.762614
H	0.355176	2.079594	0.570721

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	H10	1.477374
Si1	F9	1.609610
Si1	C3	1.850007
Si1	F2	1.609893
C3	C4	1.396572
C3	C8	1.396342
C4	H11	1.083948
C4	C5	1.385646
C5	C6	1.387657
C5	H12	1.081966
C6	C7	1.386541
C6	H13	1.082271
C7	H14	1.082110
C7	C8	1.387045
C8	H15	1.082718

Total SCF energy

	Value	Units
Total Energy	-720.32802939	Eh
Nuclear Repulsion	500.59637713	Eh
Electronic Energy	-1220.92440652	Eh
One Electron Energy	-1986.73093500	Eh
Two Electron Energy	765.80652848	Eh
Potential Energy	-1436.92285592	Eh
Kinetic Energy	716.59482654	Eh
Virial Ratio	2.00520964

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.37152	11.44747	-0.92405
y	-0.88462	0.81135	-0.07327
z	-2.14271	1.78874	-0.35397
μ [Debye]			2.52207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-720.32802939	Eh
Dispersion correction	-0.00837687	Eh
Final Single Point Energy	-720.313494	Eh
Nuclear Repulsion	500.59637713	Eh

Report data

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