GENERAL INFO

Title: Se_4_P_1_4_F_P_1_4_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488199
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6F2Se
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Se1 H10 1.459584
Se1 F3 1.828351
Se1 F2 1.828191
Se1 C4 1.941068
C4 C5 1.388420
C4 C9 1.388860
C5 H11 1.078512
C5 C6 1.387261
C6 C7 1.385747
C6 H12 1.081695
C7 H13 1.081879
C7 C8 1.385619
C8 C9 1.386896
C8 H14 1.081791
C9 H15 1.078241

Total SCF energy

Value Units
Total Energy -2831.69113304 Eh
Nuclear Repulsion 738.47165885 Eh
Electronic Energy -3570.16279189 Eh
One Electron Energy -5403.37223714 Eh
Two Electron Energy 1833.20944525 Eh
Potential Energy -5660.81691941 Eh
Kinetic Energy 2829.12578636 Eh
Virial Ratio 2.00090676
MP2 Energy -2832.73809613 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.86303 24.90878 -0.95425
y 3.95153 -3.79433 0.15719
z -2.62563 2.42363 -0.20200
μ [Debye] 2.51125

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2831.69113304 Eh
Dispersion correction -0.01267329 Eh
Final Single Point Energy -2832.75076942 Eh
Nuclear Repulsion 738.47165885 Eh
MP2 Energy -2832.73809613 Eh

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