GENERAL INFO

Title: Se_22_P_1_22_F_P_1_22_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487935
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20F2N2Se
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
C1 H15 1.090350
C1 H14 1.090087
C1 H16 1.090041
C1 C2 1.521853
C2 H18 1.087782
C2 H17 1.094760
C2 N3 1.459664
N3 Se6 1.819896
N3 C4 1.460147
C4 H19 1.089198
C4 H20 1.092169
C4 C5 1.523477
C5 H23 1.091051
C5 H21 1.089915
C5 H22 1.090562
Se6 N9 1.818689
Se6 F7 1.836500
Se6 F8 1.835841
N9 C10 1.460158
N9 C12 1.459339
C10 H24 1.089057
C10 C11 1.523840
C10 H25 1.092077
C11 H26 1.090566
C11 H27 1.091168
C11 H28 1.089747
C12 C13 1.521334
C12 H29 1.087731
C12 H30 1.094743
C13 H32 1.090418
C13 H33 1.090062
C13 H31 1.090011

Total SCF energy

Value Units
Total Energy -3025.20023379 Eh
Nuclear Repulsion 1475.81528624 Eh
Electronic Energy -4501.01552002 Eh
One Electron Energy -7135.49621861 Eh
Two Electron Energy 2634.48069859 Eh
Potential Energy -6047.26900773 Eh
Kinetic Energy 3022.06877394 Eh
Virial Ratio 2.00103620
MP2 Energy -3026.720877 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.00864 -0.98533 0.02330
y 20.14562 -19.60893 0.53669
z 13.85489 -13.48654 0.36835
μ [Debye] 1.65561

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3025.20023379 Eh
Dispersion correction -0.02375013 Eh
Final Single Point Energy -3026.74462713 Eh
Nuclear Repulsion 1475.81528624 Eh
MP2 Energy -3026.720877 Eh

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