Si_7_P_1_7_F_P_1_7_F_sp_orca

Title:	Si_7_P_1_7_F_P_1_7_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488725
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	HF3Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

5
Si_7_P_1_7_F_P_1_7_F_sp_orca
Si	-0.003513	-0.001915	0.354759
F	-0.429778	1.427546	-0.209184
F	1.455933	-0.333727	-0.195909
F	-1.020243	-1.090884	-0.215973
H	-0.013542	-0.001965	1.821192

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	H5	1.466467
Si1	F3	1.594778
Si1	F2	1.594708
Si1	F4	1.595409

Total SCF energy

	Value	Units
Total Energy	-589.12970123	Eh
Nuclear Repulsion	185.87329562	Eh
Electronic Energy	-775.00299685	Eh
One Electron Energy	-1190.26535729	Eh
Two Electron Energy	415.26236044	Eh
Potential Energy	-1177.25955911	Eh
Kinetic Energy	588.12985788	Eh
Virial Ratio	2.00170004
MP2 Energy	-589.58935617	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01798	0.01000	-0.00798
y	-0.00445	-0.00262	-0.00708
z	2.26384	-1.64485	0.61899
μ [Debye]			1.57359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-589.12970123	Eh
Dispersion correction	-0.00181559	Eh
Final Single Point Energy	-589.59117177	Eh
Nuclear Repulsion	185.87329562	Eh
MP2 Energy	-589.58935617	Eh

Report data

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