Title: /3d-pcpt3/3d-pcpt3-99-lig/3d-pcpt3-99-lig-orcasp 3d-pcpt3-99-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4898
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C15H27P
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 C2 1.882171
P1 C16 1.883951
P1 C30 1.879208
C2 C12 1.563233
C2 H15 1.111871
C2 C3 1.547140
C3 H10 1.113715
C3 H11 1.108471
C3 C4 1.534466
C4 H5 1.109145
C4 H6 1.112173
C4 C7 1.535390
C7 H9 1.110548
C7 C12 1.549383
C7 H8 1.108534
C12 H13 1.108415
C12 H14 1.109101
C16 H17 1.110660
C16 C27 1.564784
C16 C18 1.545408
C18 H26 1.111395
C18 C20 1.535679
C18 H19 1.108734
C20 C22 1.537079
C20 H21 1.112229
C20 H25 1.109416
C22 C27 1.547692
C22 H23 1.108474
C22 H24 1.111615
C27 H28 1.108637
C27 H29 1.107818
C30 H31 1.113267
C30 C32 1.540552
C30 C41 1.552126
C32 H34 1.108236
C32 H33 1.113105
C32 C35 1.535625
C35 C37 1.544508
C35 H40 1.111076
C35 H36 1.108850
C37 H38 1.108302
C37 H39 1.109103
C37 C41 1.557515
C41 H42 1.107019
C41 H43 1.110522

Solvation input

CPCM Dielectric -0.00421097Eh

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 -926.95651367 Eh
Nuclear Repulsion 1320.66377132 Eh
Electronic Energy -2247.62028499 Eh
One Electron Energy -3889.01897829 Eh
Two Electron Energy 1641.39869330 Eh
Potential Energy -1850.82046688 Eh
Kinetic Energy 923.86395321 Eh
Virial Ratio 2.00334742
MP2 Energy -928.20692792 Eh
Dispersion correction -0.028459807 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -1.53370 1.45778 -0.07592
y 0.09532 -0.25764 -0.16232
z -4.94397 4.26321 -0.68076
μ [Debye] 1.78929

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -926.95651367 Eh
CPCM Dielectric -0.00421097 Eh
Nuclear Repulsion 1320.66377132 Eh
MP2 Energy -928.20692792 Eh
Dispersion correction -0.028459807 Eh

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