GENERAL INFO

Title: C_37_P_1_37_O_P_1_37_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487146
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12OP2
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 C2 1.204858
C2 P3 1.866565
C2 P6 1.867130
P3 C5 1.852003
P3 C4 1.840257
C4 H9 1.089543
C4 H11 1.088225
C4 H10 1.089617
C5 H12 1.089911
C5 H13 1.089424
C5 H14 1.089586
P6 C8 1.840949
P6 C7 1.852915
C7 H16 1.089471
C7 H15 1.090100
C7 H17 1.089272
C8 H19 1.089523
C8 H20 1.089521
C8 H18 1.088240

Total SCF energy

Value Units
Total Energy -954.35774843 Eh
Nuclear Repulsion 554.38922552 Eh
Electronic Energy -1508.74697395 Eh
One Electron Energy -2415.30735397 Eh
Two Electron Energy 906.56038002 Eh
Potential Energy -1907.44777364 Eh
Kinetic Energy 953.09002521 Eh
Virial Ratio 2.00133012
MP2 Energy -955.10393689 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.22635 0.16342 -0.06293
y -2.26742 1.55555 -0.71186
z -0.64454 0.42286 -0.22168
μ [Debye] 1.90186

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -954.35774843 Eh
Dispersion correction -0.01654244 Eh
Final Single Point Energy -955.12047933 Eh
Nuclear Repulsion 554.38922552 Eh
MP2 Energy -955.10393689 Eh

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