GENERAL INFO

Title: Se_16_P_1_16_F_P_1_16_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487851
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2N2Se
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 H12 1.091565
C1 H11 1.093934
C1 H10 1.086353
C1 N2 1.450779
N2 Se4 1.823607
N2 C3 1.453441
C3 H14 1.096644
C3 H15 1.087116
C3 H13 1.091003
Se4 F6 1.830233
Se4 N7 1.822808
Se4 F5 1.830385
N7 C9 1.453066
N7 C8 1.450749
C8 H18 1.093880
C8 H16 1.086600
C8 H17 1.091494
C9 H21 1.087235
C9 H20 1.091059
C9 H19 1.096463

Total SCF energy

Value Units
Total Energy -2868.45491349 Eh
Nuclear Repulsion 940.50750307 Eh
Electronic Energy -3808.96241656 Eh
One Electron Energy -5857.56167879 Eh
Two Electron Energy 2048.59926222 Eh
Potential Energy -5734.19953113 Eh
Kinetic Energy 2865.74461764 Eh
Virial Ratio 2.00094576
MP2 Energy -2869.60565082 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.39971 -0.38565 0.01406
y -2.81916 2.72360 -0.09556
z -16.68760 16.10934 -0.57826
μ [Debye] 1.49019

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2868.45491349 Eh
Dispersion correction -0.01468272 Eh
Final Single Point Energy -2869.62033354 Eh
Nuclear Repulsion 940.50750307 Eh
MP2 Energy -2869.60565082 Eh

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