GENERAL INFO

Title: Se_11_R_1_11_R_1_11_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487797
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F3Se
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 2

Bond distances

Atom1 Atom2 Distance
F1 C2 1.295270
C2 F11 1.288181
C2 Se3 2.129833
C2 F10 1.293832
Se3 C4 1.773988
C4 C5 1.454385
C4 C9 1.470151
C5 H12 1.080461
C5 C6 1.354368
C6 H13 1.082692
C6 C7 1.427655
C7 C8 1.415676
C7 H14 1.086052
C8 H15 1.082546
C8 C9 1.356587
C9 H16 1.085595

Total SCF energy

Value Units
Total Energy -2968.03413992 Eh
Nuclear Repulsion 937.09042130 Eh
Electronic Energy -3905.12456122 Eh
One Electron Energy -5949.14600319 Eh
Two Electron Energy 2044.02144197 Eh
Potential Energy -5933.18723761 Eh
Kinetic Energy 2965.15309769 Eh
Virial Ratio 2.00097163
MP2 Energy -2969.25031741 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -23.21578 18.61684 -4.59894
y -13.08776 12.11527 -0.97250
z -2.01148 2.33384 0.32236
μ [Debye] 11.97614

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2968.03413992 Eh
Dispersion correction -0.01394131 Eh
Final Single Point Energy -2969.26425872 Eh
Nuclear Repulsion 937.0904213 Eh
MP2 Energy -2969.25031741 Eh

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