Si_27_P_1_27_F_1_P_1_27_F_1_opt_orca

Title:	Si_27_P_1_27_F_1_P_1_27_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488483
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H6FN2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Si_27_P_1_27_F_1_P_1_27_F_1_opt_orca
N	2.780141	-0.446287	-0.342288
Si	1.589251	0.367261	0.435327
F	2.018586	1.415602	1.512825
N	-0.034398	0.171014	0.172468
C	-0.633683	-0.594944	-0.847991
C	-1.969876	-0.489808	-0.715782
C	-2.243786	0.353887	0.410761
C	-1.069615	0.749945	0.937825
H	2.621517	-1.189284	-1.009205
H	3.762953	-0.264284	-0.182462
H	-0.046970	-1.127105	-1.578740
H	-2.699641	-0.958402	-1.355564
H	-3.218126	0.630222	0.778942
H	-0.856254	1.382081	1.783984

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	H10	1.012220
N1	H9	1.010932
N1	Si2	1.638525
Si2	N4	1.656455
Si2	F3	1.563442
N4	C5	1.409670
N4	C8	1.411597
C5	H11	1.077693
C5	C6	1.346828
C6	C7	1.433857
C6	H12	1.077710
C7	C8	1.346602
C7	H13	1.077616
C8	H14	1.077545

Total SCF energy

	Value	Units
Total Energy	-653.56690171	Eh
Nuclear Repulsion	435.02109719	Eh
Electronic Energy	-1088.58799890	Eh
One Electron Energy	-1748.93476896	Eh
Two Electron Energy	660.34677006	Eh
Potential Energy	-1303.82210339	Eh
Kinetic Energy	650.25520168	Eh
Virial Ratio	2.00509292

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.15513	5.76374	1.60862
y	-3.92139	3.24724	-0.67414
z	-4.13478	3.53327	-0.60150
μ [Debye]			4.68955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-653.56690171	Eh
Dispersion correction	-0.0073484	Eh
Final Single Point Energy	-653.55467446	Eh
Nuclear Repulsion	435.02109719	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License