GENERAL INFO

Title: /9h-pme3/9h-pme3-84-lig 9h-pme3-84-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/243
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C3H9P
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 C6 1.865486
P1 C2 1.865583
P1 C10 1.865492
C2 H4 1.108684
C2 H5 1.108692
C2 H3 1.111187
C6 H9 1.108685
C6 H8 1.108703
C6 H7 1.111179
C10 H11 1.108698
C10 H12 1.108687
C10 H13 1.111179

Solvation input

CPCM Dielectric -0.00325439Eh

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 -460.38537981 Eh
Nuclear Repulsion 175.51881157 Eh
Electronic Energy -635.90419137 Eh
One Electron Energy -980.09427782 Eh
Two Electron Energy 344.19008645 Eh
Potential Energy -919.77957108 Eh
Kinetic Energy 459.39419127 Eh
Virial Ratio 2.00215760
MP2 Energy -460.71150321 Eh
Dispersion correction -0.005842036 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.26445 3.72800 -0.53645
y -2.26079 1.97600 -0.28480
z -0.27129 0.23703 -0.03426
μ [Debye] 1.54624

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.38537981 Eh
CPCM Dielectric -0.00325439 Eh
Nuclear Repulsion 175.51881157 Eh
MP2 Energy -460.71150321 Eh
Dispersion correction -0.005842036 Eh

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