Si_19_P_1_19_F_P_1_19_F_sp_orca

Title:	Si_19_P_1_19_F_P_1_19_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488379
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8F2N2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

15
Si_19_P_1_19_F_P_1_19_F_sp_orca
N	-1.907730	0.319185	1.107486
Si	-0.741462	0.068456	-0.102272
F	-1.251030	0.900588	-1.383955
F	-0.596962	-1.433676	-0.669391
N	0.784643	0.491010	0.499136
C	2.070947	0.075173	-0.025736
C	3.021895	-0.370967	1.071527
H	-2.869020	0.516932	0.889661
H	-1.801578	-0.071336	2.027375
H	0.835093	1.285263	1.117838
H	2.534126	0.877707	-0.610222
H	1.911751	-0.749205	-0.721094
H	2.602101	-1.207011	1.630293
H	3.221025	0.437875	1.777138
H	3.979196	-0.683721	0.653779

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H8	1.005301
N1	Si2	1.698988
N1	H9	1.004973
Si2	F4	1.612112
Si2	N5	1.693883
Si2	F3	1.610843
N5	H10	1.008055
N5	C6	1.450169
C6	C7	1.518989
C6	H11	1.095545
C6	H12	1.090168
C7	H14	1.091680
C7	H15	1.090300
C7	H13	1.089686

Total SCF energy

	Value	Units
Total Energy	-678.84527001	Eh
Nuclear Repulsion	419.17808325	Eh
Electronic Energy	-1098.02335326	Eh
One Electron Energy	-1771.79952207	Eh
Two Electron Energy	673.77616881	Eh
Potential Energy	-1356.39459245	Eh
Kinetic Energy	677.54932245	Eh
Virial Ratio	2.00191270
MP2 Energy	-679.57711986	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.51712	-11.30228	0.21484
y	0.87584	-0.59343	0.28241
z	8.26362	-7.25913	1.00449
μ [Debye]			2.70783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-678.84527001	Eh
Dispersion correction	-0.00798307	Eh
Final Single Point Energy	-679.58510293	Eh
Nuclear Repulsion	419.17808325	Eh
MP2 Energy	-679.57711986	Eh

Report data

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