GENERAL INFO

Title: /3c-pipr3/3c-pipr3-99-lig/3c-pipr3-99-lig-orcasp 3c-pipr3-99-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4966
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C9H21P
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
C1 H2 1.112940
C1 C7 1.531136
C1 C3 1.534994
C3 H6 1.111012
C3 H5 1.108551
C3 H4 1.110503
C7 H9 1.111457
C7 H8 1.108685
C7 H10 1.109326
P11 C22 1.907365
P11 C1 1.896848
P11 C12 1.890919
C12 C18 1.535471
C12 H17 1.111642
C12 C13 1.534141
C13 H16 1.110902
C13 H15 1.110653
C13 H14 1.108065
C18 H21 1.108241
C18 H19 1.110008
C18 H20 1.110867
C22 H23 1.113459
C22 C28 1.533024
C22 C24 1.536850
C24 H27 1.107984
C24 H26 1.111183
C24 H25 1.110274
C28 H29 1.111293
C28 H30 1.109070
C28 H31 1.106253

Solvation input

CPCM Dielectric -0.00427136Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
P 2.1200

Total SCF energy

Value Units
Total Energy -695.43676416 Eh
Nuclear Repulsion 697.93247576 Eh
Electronic Energy -1393.36923992 Eh
One Electron Energy -2335.78664867 Eh
Two Electron Energy 942.41740875 Eh
Potential Energy -1388.77093264 Eh
Kinetic Energy 693.33416848 Eh
Virial Ratio 2.00303259
MP2 Energy -696.25039439 Eh
Dispersion correction -0.018594009 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.50960 0.63579 0.12619
y 0.65392 -0.69019 -0.03627
z 5.34402 -4.65874 0.68528
μ [Debye] 1.77352

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -695.43676416 Eh
CPCM Dielectric -0.00427136 Eh
Nuclear Repulsion 697.93247576 Eh
MP2 Energy -696.25039439 Eh
Dispersion correction -0.018594009 Eh

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