GENERAL INFO

Title: Se_11_P_1_11_F_P_1_11_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487791
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F5Se
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
F1 Se2 1.817439
Se2 F3 1.824784
Se2 C8 1.932174
Se2 C4 2.011764
C4 F5 1.315664
C4 F6 1.326311
C4 F7 1.319129
C8 C9 1.389533
C8 C13 1.389529
C9 C10 1.385907
C9 H14 1.077833
C10 H15 1.081524
C10 C11 1.385554
C11 C12 1.385699
C11 H16 1.081695
C12 C13 1.386295
C12 H17 1.081531
C13 H18 1.078046

Total SCF energy

Value Units
Total Energy -3168.15713058 Eh
Nuclear Repulsion 1334.66604220 Eh
Electronic Energy -4502.82317278 Eh
One Electron Energy -7060.80358502 Eh
Two Electron Energy 2557.98041225 Eh
Potential Energy -6333.13534138 Eh
Kinetic Energy 3164.97821080 Eh
Virial Ratio 2.00100440
MP2 Energy -3169.67681508 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.79581 -25.42449 1.37132
y 7.67298 -7.61783 0.05515
z -2.47476 2.47389 -0.00087
μ [Debye] 3.48844

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3168.15713058 Eh
Dispersion correction -0.01604384 Eh
Final Single Point Energy -3169.69285892 Eh
Nuclear Repulsion 1334.6660422 Eh
MP2 Energy -3169.67681508 Eh

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