GENERAL INFO

Title: /9g-pet3/9g-pet3-99-lig/9g-pet3-99-lig-orcasp 9g-pet3-99-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2814
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C6H15P
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 H17 1.111559
C1 C2 1.528323
C1 H18 1.111554
C2 H4 1.109969
C2 H3 1.109202
C2 H5 1.109180
P6 C1 1.882320
P6 C12 1.876962
P6 C7 1.876939
C7 H21 1.112269
C7 C8 1.529923
C7 H22 1.111583
C8 H10 1.109555
C8 H9 1.109374
C8 H11 1.109722
C12 H20 1.111600
C12 H19 1.112266
C12 C13 1.529899
C13 H14 1.109557
C13 H16 1.109713
C13 H15 1.109380

Solvation input

CPCM Dielectric -0.00366308Eh

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 -577.91290244 Eh
Nuclear Repulsion 398.60847644 Eh
Electronic Energy -976.52137888 Eh
One Electron Energy -1581.72751114 Eh
Two Electron Energy 605.20613226 Eh
Potential Energy -1154.27605744 Eh
Kinetic Energy 576.36315500 Eh
Virial Ratio 2.00268884
MP2 Energy -578.48102501 Eh
Dispersion correction -0.011559058 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.41670 -1.31535 0.10134
y -3.74086 3.44542 -0.29544
z -4.54186 3.94781 -0.59404
μ [Debye] 1.70593

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -577.91290244 Eh
CPCM Dielectric -0.00366308 Eh
Nuclear Repulsion 398.60847644 Eh
MP2 Energy -578.48102501 Eh
Dispersion correction -0.011559058 Eh

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