GENERAL INFO

Title: Se_38_P_1_38_O_P_1_38_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488142
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11OPSe
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
Se1 P2 2.345599
Se1 O7 1.638244
Se1 H8 1.495340
P2 C3 1.853038
P2 C5 1.857874
C3 H10 1.093824
C3 C4 1.522365
C3 H9 1.093509
C4 H13 1.089843
C4 H11 1.090012
C4 H12 1.090579
C5 H14 1.093428
C5 C6 1.523240
C5 H15 1.093409
C6 H16 1.089731
C6 H17 1.089966
C6 H18 1.090882

Total SCF energy

Value Units
Total Energy -2975.43303081 Eh
Nuclear Repulsion 680.91954955 Eh
Electronic Energy -3656.35258036 Eh
One Electron Energy -5487.63016974 Eh
Two Electron Energy 1831.27758938 Eh
Potential Energy -5948.35490673 Eh
Kinetic Energy 2972.92187592 Eh
Virial Ratio 2.00084468
MP2 Energy -2976.2950669 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.55651 -7.35461 0.20190
y -20.93896 19.87640 -1.06256
z 8.39556 -9.07684 -0.68128
μ [Debye] 3.24908

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2975.43303081 Eh
Dispersion correction -0.01551912 Eh
Final Single Point Energy -2976.31058601 Eh
Nuclear Repulsion 680.91954955 Eh
MP2 Energy -2976.2950669 Eh

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