GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-84-lig 9f-pcpr3-84-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/362
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C9H15P
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
P1 C18 1.842852
P1 C2 1.842886
P1 C10 1.842802
C2 C3 1.516899
C2 H9 1.105596
C2 C6 1.516866
C3 H4 1.101131
C3 H5 1.102252
C3 C6 1.505063
C6 H8 1.102245
C6 H7 1.101129
C10 H11 1.105581
C10 C12 1.516936
C10 C15 1.516888
C12 C15 1.505042
C12 H14 1.102257
C12 H13 1.101134
C15 H16 1.101134
C15 H17 1.102242
C18 H19 1.105584
C18 C23 1.516904
C18 C20 1.516903
C20 H22 1.101130
C20 H21 1.102240
C20 C23 1.505054
C23 H24 1.102254
C23 H25 1.101131

Solvation input

CPCM Dielectric -0.00533706Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
P 2.1200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -691.80855430 Eh
Nuclear Repulsion 614.67440245 Eh
Electronic Energy -1306.48295674 Eh
One Electron Energy -2165.56196616 Eh
Two Electron Energy 859.07900942 Eh
Potential Energy -1381.56234530 Eh
Kinetic Energy 689.75379100 Eh
Virial Ratio 2.00297898
MP2 Energy -692.57071193 Eh
Dispersion correction -0.014215336 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00222 -0.00202 0.00020
y 0.00459 -0.00516 -0.00057
z 1.82251 -1.16161 0.66090
μ [Debye] 1.67987

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -691.8085543 Eh
CPCM Dielectric -0.00533706 Eh
Nuclear Repulsion 614.67440245 Eh
MP2 Energy -692.57071193 Eh
Dispersion correction -0.014215336 Eh

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