Si_28_P_1_28_F_1_P_1_28_F_1_opt_orca

Title:	Si_28_P_1_28_F_1_P_1_28_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488495
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H4F3N2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Si_28_P_1_28_F_1_P_1_28_F_1_opt_orca
F	2.244235	-1.516224	-1.511526
N	2.697555	-0.637289	-0.609958
F	3.898440	-1.021906	-0.175481
Si	1.607534	0.099946	0.451289
F	2.306271	0.944153	1.555588
N	-0.014839	0.181791	0.189366
C	-0.802487	-0.694972	-0.597986
C	-2.083843	-0.308519	-0.478439
C	-2.137412	0.835466	0.389189
C	-0.888319	1.124051	0.792768
H	-0.364429	-1.506520	-1.153504
H	-2.923193	-0.786543	-0.956521
H	-3.023471	1.381082	0.670224
H	-0.516242	1.905585	1.435091

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	N2	1.338227
N2	Si4	1.690534
N2	F3	1.333726
Si4	F5	1.555762
Si4	N6	1.645417
N6	C7	1.417401
N6	C10	1.419477
C7	H11	1.076617
C7	C8	1.343693
C8	C9	1.436784
C8	H12	1.077765
C9	C10	1.344020
C9	H13	1.077858
C10	H14	1.077875

Total SCF energy

	Value	Units
Total Energy	-851.46608150	Eh
Nuclear Repulsion	626.62364142	Eh
Electronic Energy	-1478.08972292	Eh
One Electron Energy	-2404.02478784	Eh
Two Electron Energy	925.93506493	Eh
Potential Energy	-1698.69790944	Eh
Kinetic Energy	847.23182794	Eh
Virial Ratio	2.00499775

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.23842	14.59702	-0.64140
y	2.52081	-2.31035	0.21046
z	0.05817	0.29619	0.35436
μ [Debye]			1.93788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.4660815	Eh
Dispersion correction	-0.00743743	Eh
Final Single Point Energy	-851.44773437	Eh
Nuclear Repulsion	626.62364142	Eh

Report data

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