GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-84-lig 9e-pcbu3-84-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/421
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C12H21P
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 C13 1.866665
P1 C24 1.866550
P1 C2 1.866641
C2 H9 1.112486
C2 C10 1.556364
C2 C3 1.556346
C3 C5 1.550561
C3 H8 1.110188
C3 H4 1.108463
C5 H6 1.109110
C5 C10 1.550550
C5 H7 1.108888
C10 H12 1.110186
C10 H11 1.108459
C13 C21 1.556384
C13 H20 1.112531
C13 C14 1.556354
C14 C17 1.550533
C14 H16 1.110194
C14 H15 1.108462
C17 H18 1.109102
C17 H19 1.108897
C17 C21 1.550513
C21 H22 1.108456
C21 H23 1.110204
C24 H34 1.112515
C24 C25 1.556378
C24 C31 1.556375
C25 C27 1.550507
C25 H26 1.110194
C25 H30 1.108459
C27 H29 1.109099
C27 H28 1.108898
C27 C31 1.550527
C31 H32 1.110192
C31 H33 1.108457

Solvation input

CPCM Dielectric -0.00374648Eh

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 -809.33808468 Eh
Nuclear Repulsion 938.16820737 Eh
Electronic Energy -1747.50629205 Eh
One Electron Energy -2968.44144353 Eh
Two Electron Energy 1220.93515148 Eh
Potential Energy -1616.15671532 Eh
Kinetic Energy 806.81863063 Eh
Virial Ratio 2.00312270
MP2 Energy -810.3452734 Eh
Dispersion correction -0.020923744 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00019 0.00110 0.00091
y -0.00240 0.00367 0.00127
z 2.96319 -2.28017 0.68302
μ [Debye] 1.73611

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -809.33808468 Eh
CPCM Dielectric -0.00374648 Eh
Nuclear Repulsion 938.16820737 Eh
MP2 Energy -810.3452734 Eh
Dispersion correction -0.020923744 Eh

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