Se_10_P_1_10_F_1_P_1_10_F_1_sp_orca

Title:	Se_10_P_1_10_F_1_P_1_10_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487776
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H5F2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
Se_10_P_1_10_F_1_P_1_10_F_1_sp_orca
F	1.679185	0.773346	-1.215554
Se	1.164189	-0.390985	-0.099390
F	1.689051	0.493679	1.242891
C	-0.640049	-0.066197	-0.006368
C	-1.150393	1.207152	0.277692
C	-2.517979	1.340644	0.377213
C	-3.347787	0.234491	0.194044
C	-2.826107	-1.020148	-0.093152
C	-1.457742	-1.187792	-0.194552
H	-0.506895	2.064919	0.423368
H	-2.945599	2.307495	0.602346
H	-4.419134	0.356827	0.279981
H	-3.482696	-1.866812	-0.233540
H	-1.054149	-2.170415	-0.413387

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	1.693136
Se2	F3	1.691103
Se2	C4	1.835597
C4	C5	1.400914
C4	C9	1.400718
C5	H10	1.082162
C5	C6	1.377685
C6	C7	1.394886
C6	H11	1.080900
C7	H12	1.081728
C7	C8	1.388795
C8	C9	1.382320
C8	H13	1.080582
C9	H14	1.084585

Total SCF energy

	Value	Units
Total Energy	-2830.82757441	Eh
Nuclear Repulsion	738.97906386	Eh
Electronic Energy	-3569.80663827	Eh
One Electron Energy	-5382.97330435	Eh
Two Electron Energy	1813.16666607	Eh
Potential Energy	-5658.97696812	Eh
Kinetic Energy	2828.14939371	Eh
Virial Ratio	2.00094697
MP2 Energy	-2831.85020505	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-26.73878	25.36860	-1.37018
y	3.49749	-4.18076	-0.68327
z	1.61518	-1.62846	-0.01328
μ [Debye]			3.89188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2830.82757441	Eh
Dispersion correction	-0.01213171	Eh
Final Single Point Energy	-2831.86233676	Eh
Nuclear Repulsion	738.97906386	Eh
MP2 Energy	-2831.85020505	Eh

Report data

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