Si_12_P_1_12_F_P_1_12_F_sp_orca

Title:	Si_12_P_1_12_F_P_1_12_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488295
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4F2N2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

9
Si_12_P_1_12_F_P_1_12_F_sp_orca
N	-0.877608	-1.480540	-0.163586
Si	0.022919	-0.052481	-0.004204
F	-0.191824	0.812966	1.336168
F	-0.535200	0.916558	-1.162317
N	1.677497	-0.425539	-0.028681
H	-1.811203	-1.487387	-0.535500
H	-0.677743	-2.297301	0.385927
H	2.067630	-1.038199	-0.722894
H	2.370646	0.173461	0.384539

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H7	1.004494
N1	H6	1.004971
N1	Si2	1.695790
Si2	F3	1.609879
Si2	N5	1.696290
Si2	F4	1.609894
N5	H8	1.004733
N5	H9	1.004991

Total SCF energy

	Value	Units
Total Energy	-600.48370825	Eh
Nuclear Repulsion	263.95790862	Eh
Electronic Energy	-864.44161687	Eh
One Electron Energy	-1357.89086454	Eh
Two Electron Energy	493.44924767	Eh
Potential Energy	-1199.88078757	Eh
Kinetic Energy	599.39707932	Eh
Virial Ratio	2.00181287
MP2 Energy	-601.03432824	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.50552	-2.09249	0.41303
y	-5.97192	4.99482	-0.97710
z	-0.61966	0.51481	-0.10485
μ [Debye]			2.70950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-600.48370825	Eh
Dispersion correction	-0.00452737	Eh
Final Single Point Energy	-601.03885561	Eh
Nuclear Repulsion	263.95790862	Eh
MP2 Energy	-601.03432824	Eh

Report data

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