GENERAL INFO

Title: C_38_P_1_38_O_P_1_38_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487158
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H11OP
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 H8 1.113282
C1 P2 1.844165
C1 O7 1.201214
P2 C3 1.850702
P2 C5 1.858545
C3 C4 1.524817
C3 H9 1.093122
C3 H10 1.091376
C4 H11 1.088385
C4 H12 1.090282
C4 H13 1.090066
C5 H15 1.093830
C5 H14 1.092060
C5 C6 1.522184
C6 H17 1.090914
C6 H18 1.089554
C6 H16 1.090645

Total SCF energy

Value Units
Total Energy -612.66409588 Eh
Nuclear Repulsion 382.77910969 Eh
Electronic Energy -995.44320557 Eh
One Electron Energy -1599.64031407 Eh
Two Electron Energy 604.19710851 Eh
Potential Energy -1224.33093786 Eh
Kinetic Energy 611.66684199 Eh
Virial Ratio 2.00163039
MP2 Energy -613.32406758 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.12345 -2.26574 0.85772
y -6.63007 5.89745 -0.73262
z -2.87625 3.20508 0.32883
μ [Debye] 2.98652

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -612.66409588 Eh
Dispersion correction -0.01184565 Eh
Final Single Point Energy -613.33591323 Eh
Nuclear Repulsion 382.77910969 Eh
MP2 Energy -613.32406758 Eh

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