Si_39_P_1_39_F_P_1_39_F_opt_orca

Title:	Si_39_P_1_39_F_P_1_39_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488642
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4F2P2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

9
Si_39_P_1_39_F_P_1_39_F_opt_orca
P	1.969234	0.135160	-0.068868
Si	-0.028751	-0.870837	-0.245348
F	-0.122526	-1.509552	-1.719049
F	0.015133	-2.048836	0.849907
P	-1.965255	0.217820	0.066943
H	1.721970	0.556459	1.259527
H	1.545374	1.359010	-0.636722
H	-1.531493	0.853083	1.254084
H	-1.603686	1.307593	-0.760575

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	H6	1.415368
P1	H7	1.414187
Si2	F4	1.609096
Si2	F3	1.608896
P5	H8	1.414571
P5	H9	1.415317

Total SCF energy

	Value	Units
Total Energy	-1172.89244917	Eh
Nuclear Repulsion	373.77323466	Eh
Electronic Energy	-1546.66568382	Eh
One Electron Energy	-2371.29847591	Eh
Two Electron Energy	824.63279209	Eh
Potential Energy	-2342.97356800	Eh
Kinetic Energy	1170.08111883	Eh
Virial Ratio	2.00240268

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22267	-0.19312	0.02956
y	6.88780	-5.87490	1.01291
z	1.87770	-1.61417	0.26353
μ [Debye]			2.66138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1172.89244917	Eh
Dispersion correction	-0.00430111	Eh
Final Single Point Energy	-1172.88679617	Eh
Nuclear Repulsion	373.77323466	Eh

Report data

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