GENERAL INFO

Title: Se_38_R_1_38_R_1_38_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488145
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11PSe
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
Se1 P2 2.099072
Se1 H7 1.469424
P2 C5 1.790674
P2 C3 1.793921
C3 H9 1.092339
C3 C4 1.553634
C3 H8 1.097366
C4 H12 1.087290
C4 H10 1.087732
C4 H11 1.091697
C5 C6 1.524898
C5 H13 1.102079
C5 H14 1.103759
C6 H15 1.089537
C6 H16 1.089109
C6 H17 1.090079

Total SCF energy

Value Units
Total Energy -2899.70437383 Eh
Nuclear Repulsion 541.00580188 Eh
Electronic Energy -3440.71017571 Eh
One Electron Energy -5071.75460082 Eh
Two Electron Energy 1631.04442511 Eh
Potential Energy -5797.04616997 Eh
Kinetic Energy 2897.34179613 Eh
Virial Ratio 2.00081543
MP2 Energy -2900.41286344 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -3.93490 3.20325 -0.73165
y -26.09348 24.49818 -1.59530
z -8.10144 6.97495 -1.12649
μ [Debye] 5.30090

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2899.70437383 Eh
Dispersion correction -0.013739 Eh
Final Single Point Energy -2900.42660245 Eh
Nuclear Repulsion 541.00580188 Eh
MP2 Energy -2900.41286344 Eh

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