Si_10_P_1_10_F_1_P_1_10_F_1_opt_orca

Title:	Si_10_P_1_10_F_1_P_1_10_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488267
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H5F2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Si_10_P_1_10_F_1_P_1_10_F_1_opt_orca
F	3.449871	1.101080	-0.302714
Si	2.513652	-0.142401	-0.198615
F	3.255270	-1.516129	-0.204730
C	0.760301	-0.025420	-0.069856
C	0.125063	1.230967	-0.094276
C	-1.247799	1.282108	0.019799
C	-1.977699	0.104785	0.160296
C	-1.350721	-1.137442	0.185480
C	0.020202	-1.215204	0.068801
H	0.688991	2.148991	-0.201247
H	-1.754819	2.236435	0.001285
H	-3.054340	0.156516	0.252109
H	-1.933014	-2.041013	0.296248
H	0.504943	-2.183072	0.087422

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	Si2	1.559996
Si2	C4	1.761960
Si2	F3	1.561142
C4	C5	1.408060
C4	C9	1.408033
C5	H10	1.082694
C5	C6	1.378542
C6	C7	1.392330
C6	H11	1.080811
C7	H12	1.081786
C7	C8	1.391712
C8	H13	1.080636
C8	C9	1.378075
C9	H14	1.082631

Total SCF energy

	Value	Units
Total Energy	-719.40572480	Eh
Nuclear Repulsion	489.15799400	Eh
Electronic Energy	-1208.56371880	Eh
One Electron Energy	-1947.85180211	Eh
Two Electron Energy	739.28808331	Eh
Potential Energy	-1435.09252567	Eh
Kinetic Energy	715.68680087	Eh
Virial Ratio	2.00519630

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.44111	13.95598	-0.48512
y	0.85953	-0.81597	0.04355
z	1.11434	-1.08334	0.03101
μ [Debye]			1.24055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.4057248	Eh
Dispersion correction	-0.00811483	Eh
Final Single Point Energy	-719.39485329	Eh
Nuclear Repulsion	489.157994	Eh

Report data

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