GENERAL INFO

Title: P2_OIA_1_OIA1_Ph3P_gas_reagent_C18H15P_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488775
Program: Orca 6.0.1 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C18H15P
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 2

Bond distances

Atom1 Atom2 Distance
P1 C2 1.717622
P1 C8 1.716888
P1 C14 1.716907
C2 C7 1.415912
C2 C3 1.415901
C3 C4 1.374701
C3 H20 1.082510
C4 H21 1.081062
C4 C5 1.395950
C5 H22 1.082385
C5 C6 1.395965
C6 C7 1.374684
C6 H23 1.081061
C7 H24 1.082501
C8 C9 1.416077
C8 C13 1.416178
C9 C10 1.374513
C9 H25 1.082497
C10 H26 1.081035
C10 C11 1.396185
C11 H27 1.082386
C11 C12 1.395990
C12 H28 1.081042
C12 C13 1.374509
C13 H29 1.082445
C14 C19 1.416056
C14 C15 1.416142
C15 H30 1.082472
C15 C16 1.374536
C16 H31 1.081043
C16 C17 1.395968
C17 H32 1.082390
C17 C18 1.396175
C18 C19 1.374526
C18 H33 1.081043
C19 H34 1.082500

Total SCF energy

Value Units
Total Energy -1033.71649572933779 Eh
Nuclear Repulsion 1404.89656796461782 Eh
Electronic Energy -2438.61306369395606 Eh
One Electron Energy -4159.56277858656267 Eh
Two Electron Energy 1720.94971489260683 Eh
Potential Energy -2061.42746136385540 Eh
Kinetic Energy 1027.71096563451761 Eh
Virial Ratio 2.00584359834198

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x -0.001236587 0.001115139 -0.000121448
y 0.021619554 -0.036012600 -0.014393046
z -0.003669864 0.003574874 -0.000094991
μ [Debye] 0.036586315

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1033.71649573 Eh
Dispersion correction -0.02673992 Eh
Final Single Point Energy -1033.69906703 Eh
Nuclear Repulsion 1404.89656796 Eh

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