Si_39_P_1_39_F_P_1_39_F_sp_orca

Title:	Si_39_P_1_39_F_P_1_39_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488643
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4F2P2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

9
Si_39_P_1_39_F_P_1_39_F_sp_orca
P	1.988856	0.718372	0.100277
Si	-0.009129	-0.287624	-0.076204
F	-0.102904	-0.926340	-1.549905
F	0.034755	-1.465624	1.019051
P	-1.945633	0.801033	0.236087
H	1.741592	1.139671	1.428671
H	1.564997	1.942222	-0.467578
H	-1.511871	1.436296	1.423228
H	-1.584064	1.890805	-0.591431

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	1.415367
P1	H7	1.414187
Si2	F4	1.609097
Si2	F3	1.608896
P5	H8	1.414571
P5	H9	1.415317

Total SCF energy

	Value	Units
Total Energy	-1173.32780100	Eh
Nuclear Repulsion	373.78437008	Eh
Electronic Energy	-1547.11217108	Eh
One Electron Energy	-2372.05758367	Eh
Two Electron Energy	824.94541259	Eh
Potential Energy	-2345.41412207	Eh
Kinetic Energy	1172.08632108	Eh
Virial Ratio	2.00105921
MP2 Energy	-1173.82465367	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22267	-0.19543	0.02724
y	6.88780	-5.89359	0.99421
z	1.87770	-1.63630	0.24140
μ [Debye]			2.60144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1173.327801	Eh
Dispersion correction	-0.00964388	Eh
Final Single Point Energy	-1173.83429755	Eh
Nuclear Repulsion	373.78437008	Eh
MP2 Energy	-1173.82465367	Eh

Report data

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