Si_12_P_1_12_F_1_P_1_12_F_1_sp_orca

Title:	Si_12_P_1_12_F_1_P_1_12_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488292
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4FN2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

8
Si_12_P_1_12_F_1_P_1_12_F_1_sp_orca
N	-1.381668	-0.834629	0.424412
Si	0.000929	-0.059775	0.004828
F	-0.056976	1.497269	-0.118841
N	1.444670	-0.774369	-0.297612
H	-2.251903	-0.347400	0.595403
H	-1.461403	-1.834651	0.547971
H	1.618768	-1.768069	-0.238728
H	2.267089	-0.246726	-0.561222

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	Si2	1.639519
N1	H5	1.011899
N1	H6	1.010776
Si2	N4	1.639055
Si2	F3	1.563020
N4	H8	1.012062
N4	H7	1.010553

Total SCF energy

	Value	Units
Total Energy	-500.43345496	Eh
Nuclear Repulsion	177.68220988	Eh
Electronic Energy	-678.11566484	Eh
One Electron Energy	-1035.57943371	Eh
Two Electron Energy	357.46376887	Eh
Potential Energy	-999.97458895	Eh
Kinetic Energy	499.54113399	Eh
Virial Ratio	2.00178628
MP2 Energy	-500.83861724	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21497	-0.16120	0.05376
y	-5.33006	3.89548	-1.43458
z	0.43272	-0.31174	0.12098
μ [Debye]			3.66191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-500.43345496	Eh
Dispersion correction	-0.00419307	Eh
Final Single Point Energy	-500.8428103	Eh
Nuclear Repulsion	177.68220988	Eh
MP2 Energy	-500.83861724	Eh

Report data

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