GENERAL INFO

Title: Se_37_P_1_37_O_P_1_37_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488130
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12OP2Se
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
O1 Se2 1.644873
Se2 P3 2.352567
Se2 P6 2.335901
P3 C5 1.854225
P3 C4 1.843767
C4 H10 1.090775
C4 H9 1.087606
C4 H11 1.091560
C5 H13 1.090329
C5 H14 1.090914
C5 H12 1.089249
P6 C7 1.845344
P6 C8 1.851832
C7 H17 1.090887
C7 H15 1.091118
C7 H16 1.088647
C8 H18 1.090634
C8 H20 1.090530
C8 H19 1.089440

Total SCF energy

Value Units
Total Energy -3317.14342012 Eh
Nuclear Repulsion 942.40369326 Eh
Electronic Energy -4259.54711338 Eh
One Electron Energy -6483.32964670 Eh
Two Electron Energy 2223.78253332 Eh
Potential Energy -6631.49133826 Eh
Kinetic Energy 3314.34791815 Eh
Virial Ratio 2.00084345
MP2 Energy -3318.09369804 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.95499 -0.78799 0.16701
y -14.77260 14.33510 -0.43750
z 4.25128 -4.89319 -0.64191
μ [Debye] 2.01965

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3317.14342012 Eh
Dispersion correction -0.02186294 Eh
Final Single Point Energy -3318.11556098 Eh
Nuclear Repulsion 942.40369326 Eh
MP2 Energy -3318.09369804 Eh

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