GENERAL INFO

Title: C_39_P_1_39_O_P_1_39_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487169
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H20OP2
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 H13 1.090146
C1 H15 1.090391
C1 H14 1.088576
C1 C2 1.524583
C2 H16 1.090944
C2 H17 1.093610
C2 P3 1.849527
P3 C6 1.867258
P3 C4 1.861799
C4 H18 1.093124
C4 C5 1.521281
C4 H19 1.092947
C5 H22 1.089491
C5 H21 1.090951
C5 H20 1.089636
C6 P7 1.864122
C6 O12 1.206345
P7 C8 1.850170
P7 C10 1.860913
C8 H24 1.091077
C8 H23 1.090978
C8 C9 1.524014
C9 H25 1.090848
C9 H27 1.090128
C9 H26 1.090564
C10 C11 1.520451
C10 H28 1.092865
C10 H29 1.092889
C11 H31 1.090950
C11 H32 1.089884
C11 H30 1.090078

Total SCF energy

Value Units
Total Energy -1111.23040258 Eh
Nuclear Repulsion 991.48877302 Eh
Electronic Energy -2102.71917560 Eh
One Electron Energy -3496.59465456 Eh
Two Electron Energy 1393.87547896 Eh
Potential Energy -2217.86397646 Eh
Kinetic Energy 1106.63357388 Eh
Virial Ratio 2.00415389

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.31021 -2.24836 0.06185
y 0.91219 -0.33228 0.57991
z 1.47789 -1.61542 -0.13753
μ [Debye] 1.52305

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1111.23040258 Eh
Dispersion correction -0.02107794 Eh
Final Single Point Energy -1111.21165977 Eh
Nuclear Repulsion 991.48877302 Eh

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