Si_28_P_1_28_F_P_1_28_F_opt_orca

Title:	Si_28_P_1_28_F_P_1_28_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488498
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H4F4N2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

15
Si_28_P_1_28_F_P_1_28_F_opt_orca
F	-2.344978	-1.857802	1.393837
N	-2.534956	-2.205902	0.067096
F	-1.552525	-3.151876	-0.171714
Si	-1.972810	-0.751657	-0.837307
F	-2.981897	0.391422	-0.399433
F	-2.143876	-1.127939	-2.370522
N	-0.352514	-0.288444	-0.529527
C	0.083917	0.617530	0.423553
C	1.438454	0.547044	0.498226
C	1.868469	-0.441235	-0.431556
C	0.761037	-0.935898	-1.042175
H	-0.609048	1.245138	0.958530
H	2.065619	1.140969	1.142564
H	2.883309	-0.746648	-0.626593
H	0.669279	-1.691941	-1.804268

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	N2	1.384741
N2	F3	1.384582
N2	Si4	1.802438
Si4	N7	1.713083
Si4	F6	1.587955
Si4	F5	1.586386
N7	C8	1.385504
N7	C11	1.386362
C8	C9	1.358424
C8	H12	1.077169
C9	C10	1.423412
C9	H13	1.077615
C10	C11	1.357922
C10	H14	1.077598
C11	H15	1.077407

Total SCF energy

	Value	Units
Total Energy	-951.55410961	Eh
Nuclear Repulsion	776.80005205	Eh
Electronic Energy	-1728.35416166	Eh
One Electron Energy	-2860.20317734	Eh
Two Electron Energy	1131.84901568	Eh
Potential Energy	-1898.18390676	Eh
Kinetic Energy	946.62979715	Eh
Virial Ratio	2.00520194

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.15703	-12.73770	0.41933
y	5.30445	-4.92668	0.37777
z	1.17011	-1.29516	-0.12505
μ [Debye]			1.46938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-951.55410961	Eh
Dispersion correction	-0.00819304	Eh
Final Single Point Energy	-951.52963417	Eh
Nuclear Repulsion	776.80005205	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License