Se_10_P_1_10_F_1_P_1_10_F_1_opt_orca

Title:	Se_10_P_1_10_F_1_P_1_10_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487775
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H5F2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Se_10_P_1_10_F_1_P_1_10_F_1_opt_orca
F	3.094636	0.625053	-1.297103
Se	2.579639	-0.539279	-0.180939
F	3.104502	0.345386	1.161342
C	0.775401	-0.214490	-0.087918
C	0.265058	1.058859	0.196142
C	-1.102529	1.192351	0.295664
C	-1.932337	0.086198	0.112494
C	-1.410656	-1.168441	-0.174702
C	-0.042292	-1.336085	-0.276101
H	0.908555	1.916626	0.341818
H	-1.530149	2.159202	0.520797
H	-3.003684	0.208534	0.198432
H	-2.067246	-2.015105	-0.315089
H	0.361302	-2.318708	-0.494937

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	Se2	1.693137
Se2	F3	1.691104
Se2	C4	1.835597
C4	C5	1.400913
C4	C9	1.400718
C5	H10	1.082162
C5	C6	1.377686
C6	C7	1.394886
C6	H11	1.080900
C7	H12	1.081728
C7	C8	1.388795
C8	C9	1.382319
C8	H13	1.080583
C9	H14	1.084585

Total SCF energy

	Value	Units
Total Energy	-2830.58154540	Eh
Nuclear Repulsion	739.20124302	Eh
Electronic Energy	-3569.78278841	Eh
One Electron Energy	-5382.64386661	Eh
Two Electron Energy	1812.86107820	Eh
Potential Energy	-5656.41673017	Eh
Kinetic Energy	2825.83518477	Eh
Virial Ratio	2.00167963

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-26.73878	25.47564	-1.26314
y	3.49749	-4.09165	-0.59416
z	1.61518	-1.61831	-0.00313
μ [Debye]			3.54812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2830.5815454	Eh
Dispersion correction	-0.00826999	Eh
Final Single Point Energy	-2830.56347619	Eh
Nuclear Repulsion	739.20124302	Eh

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