GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-99-lig/9d-mejohnphos-99-lig-orcasp 9d-mejohnphos-99-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2994
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C14H15P
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 C23 1.867456
P1 C2 1.862003
P1 C24 1.861380
C2 C11 1.426763
C2 C3 1.411113
C3 C4 1.403287
C3 H10 1.099184
C4 H5 1.100877
C4 C6 1.400897
C6 C8 1.401565
C6 H7 1.100493
C8 C11 1.410724
C8 H9 1.101033
C11 C12 1.491771
C12 C21 1.412695
C12 C13 1.412378
C13 C15 1.402778
C13 H14 1.100959
C15 H16 1.100828
C15 C17 1.403797
C17 H18 1.100648
C17 C19 1.404166
C19 C21 1.402247
C19 H20 1.100722
C21 H22 1.099334
C23 H27 1.106690
C23 H26 1.108675
C23 H25 1.109094
C24 H30 1.108550
C24 H28 1.110104
C24 H29 1.107866

Solvation input

CPCM Dielectric -0.00754337Eh

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 -881.87208225 Eh
Nuclear Repulsion 1032.87585582 Eh
Electronic Energy -1914.74793808 Eh
One Electron Energy -3254.90390647 Eh
Two Electron Energy 1340.15596839 Eh
Potential Energy -1760.87098417 Eh
Kinetic Energy 878.99890192 Eh
Virial Ratio 2.00326870
MP2 Energy -882.9585819 Eh
Dispersion correction -0.023258594 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.11336 1.90783 -0.20553
y 3.42330 -3.47362 -0.05032
z 4.73340 -4.25964 0.47376
μ [Debye] 1.31886

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -881.87208225 Eh
CPCM Dielectric -0.00754337 Eh
Nuclear Repulsion 1032.87585582 Eh
MP2 Energy -882.9585819 Eh
Dispersion correction -0.023258594 Eh

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