Si_14_P_1_14_F_1_P_1_14_F_1_opt_orca

Title:	Si_14_P_1_14_F_1_P_1_14_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488315
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_14_P_1_14_F_1_P_1_14_F_1_opt_orca
C	-2.718736	-0.443387	-0.638319
N	-1.504919	-0.167879	0.146952
Si	0.035040	-0.061697	-0.409244
F	0.258411	-0.330908	-1.937846
N	1.368793	0.306022	0.472627
C	2.749575	0.421674	-0.023005
H	-3.188265	-1.360039	-0.289704
H	-2.477969	-0.560729	-1.691087
H	-3.417954	0.383223	-0.537932
H	-1.683475	-0.026966	1.132846
H	1.275728	0.482655	1.464419
H	2.788612	0.257278	-1.096070
H	3.382828	-0.317807	0.460886
H	3.132331	1.418360	0.182777

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.471702
C1	H7	1.087309
C1	H8	1.086305
C1	H9	1.087321
N2	Si3	1.640763
N2	H10	1.011793
Si3	F4	1.568118
Si3	N5	1.640674
N5	C6	1.471593
N5	H11	1.011688
C6	H14	1.087305
C6	H13	1.087195
C6	H12	1.086287

Total SCF energy

	Value	Units
Total Energy	-578.75764069	Eh
Nuclear Repulsion	318.23737665	Eh
Electronic Energy	-896.99501734	Eh
One Electron Energy	-1417.60695750	Eh
Two Electron Energy	520.61194016	Eh
Potential Energy	-1154.73229204	Eh
Kinetic Energy	575.97465135	Eh
Virial Ratio	2.00483179

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67271	0.48760	-0.18511
y	0.93957	-0.71496	0.22462
z	4.39408	-3.14299	1.25109
μ [Debye]			3.26496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-578.75764069	Eh
Dispersion correction	-0.00574124	Eh
Final Single Point Energy	-578.74136885	Eh
Nuclear Repulsion	318.23737665	Eh

Report data

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