Si_19_P_1_19_F_1_P_1_19_F_1_opt_orca

Title:	Si_19_P_1_19_F_1_P_1_19_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488375
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8FN2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Si_19_P_1_19_F_1_P_1_19_F_1_opt_orca
N	2.925522	0.423733	-0.376761
Si	1.566396	-0.298463	0.200824
F	1.669034	-1.835409	0.486645
N	0.138521	0.440520	0.498721
C	-1.127748	-0.201612	0.927164
C	-2.197056	-0.096801	-0.139450
H	3.790557	-0.079616	-0.522090
H	2.996123	1.401106	-0.621407
H	0.050862	1.436070	0.333237
H	-1.440761	0.279853	1.853143
H	-0.923274	-1.243987	1.168004
H	-2.437273	0.940628	-0.372884
H	-1.898493	-0.597012	-1.060073
H	-3.112410	-0.569011	0.214125

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	H8	1.009997
N1	Si2	1.643896
N1	H7	1.011319
Si2	F3	1.566662
Si2	N4	1.635135
N4	H9	1.013010
N4	C5	1.483015
C5	C6	1.513959
C5	H10	1.089598
C5	H11	1.089201
C6	H12	1.090163
C6	H14	1.088977
C6	H13	1.089448

Total SCF energy

	Value	Units
Total Energy	-578.76860537	Eh
Nuclear Repulsion	315.00585306	Eh
Electronic Energy	-893.77445843	Eh
One Electron Energy	-1411.28455591	Eh
Two Electron Energy	517.51009748	Eh
Potential Energy	-1154.74615995	Eh
Kinetic Energy	575.97755458	Eh
Virial Ratio	2.00484576

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.02272	9.95992	0.93719
y	5.21392	-3.97204	1.24188
z	-1.17997	0.84553	-0.33444
μ [Debye]			4.04492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-578.76860537	Eh
Dispersion correction	-0.00592443	Eh
Final Single Point Energy	-578.75423999	Eh
Nuclear Repulsion	315.00585306	Eh

Report data

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