GENERAL INFO

Title: P2_OIA_1_OIA1_Ph3PO_gas_product_C18H15OP_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488778
Program: Orca 6.0.1 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C18H15OP
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 P2 1.492228
P2 C3 1.813114
P2 C9 1.813243
P2 C15 1.813158
C3 C4 1.390942
C3 C8 1.392688
C4 C5 1.387100
C4 H21 1.082974
C5 H22 1.082004
C5 C6 1.386750
C6 H23 1.082159
C6 C7 1.387735
C7 H24 1.081940
C7 C8 1.385478
C8 H25 1.082483
C9 C10 1.392191
C9 C14 1.391489
C10 H26 1.082411
C10 C11 1.385818
C11 C12 1.387629
C11 H27 1.081952
C12 H28 1.082171
C12 C13 1.387014
C13 H29 1.081973
C13 C14 1.386674
C14 H30 1.083103
C15 C16 1.391190
C15 C20 1.392537
C16 H31 1.083100
C16 C17 1.387014
C17 C18 1.386798
C17 H32 1.082009
C18 H33 1.082180
C18 C19 1.387764
C19 C20 1.385477
C19 H34 1.081954
C20 H35 1.082511

Total SCF energy

Value Units
Total Energy -1109.47891203795166 Eh
Nuclear Repulsion 1585.37595041713735 Eh
Electronic Energy -2694.85486245508901 Eh
One Electron Energy -4663.79198899891071 Eh
Two Electron Energy 1968.93712654382171 Eh
Potential Energy -2212.29615574313539 Eh
Kinetic Energy 1102.81724370518396 Eh
Virial Ratio 2.00604059137703

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.460955665 0.354878136 -0.106077529
y 1.120135324 -0.859802334 0.260332990
z 6.993945805 -5.381881377 1.612064428
μ [Debye] 4.159376864

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1109.47891204 Eh
Dispersion correction -0.02856154 Eh
Final Single Point Energy -1109.45964725 Eh
Nuclear Repulsion 1585.37595042 Eh

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