GENERAL INFO

Title: C_37_P_1_37_O_P_1_37_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487145
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12OP2
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
O1 C2 1.204858
C2 P3 1.866564
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 1.852916
C7 H16 1.089471
C7 H15 1.090100
C7 H17 1.089273
C8 H19 1.089523
C8 H20 1.089522
C8 H18 1.088240

Total SCF energy

Value Units
Total Energy -954.31081773 Eh
Nuclear Repulsion 554.26185840 Eh
Electronic Energy -1508.57267614 Eh
One Electron Energy -2414.78094364 Eh
Two Electron Energy 906.20826751 Eh
Potential Energy -1905.41202727 Eh
Kinetic Energy 951.10120954 Eh
Virial Ratio 2.00337462

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.22635 0.17319 -0.05317
y -2.26742 1.67228 -0.59514
z -0.64454 0.46093 -0.18361
μ [Debye] 1.58884

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -954.31081773 Eh
Dispersion correction -0.01174989 Eh
Final Single Point Energy -954.30308047 Eh
Nuclear Repulsion 554.2618584 Eh

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