Title: PBu3H+_mecn_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305260
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C12H28P
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.521034
C1 H14 1.091315
C1 H15 1.091213
C1 H16 1.090044
C2 C3 1.523734
C2 H17 1.093727
C2 H18 1.093507
C3 C4 1.526978
C3 H20 1.093517
C3 H19 1.093280
C4 P5 1.808520
C4 H21 1.093475
C4 H22 1.093287
P5 C10 1.810900
P5 C6 1.810424
P5 H23 1.396360
C6 C7 1.529424
C6 H25 1.092402
C6 H24 1.092352
C7 C8 1.525521
C7 H26 1.092400
C7 H27 1.092146
C8 C9 1.521974
C8 H28 1.095174
C8 H29 1.092004
C9 H32 1.091443
C9 H31 1.091255
C9 H30 1.089864
C10 C11 1.528089
C10 H34 1.093127
C10 H33 1.093044
C11 C12 1.524141
C11 H35 1.093524
C11 H36 1.092553
C12 C13 1.520612
C12 H38 1.094807
C12 H37 1.093605
C13 H40 1.091234
C13 H39 1.091091
C13 H41 1.089960

Solvation input

CPCM Dielectric -0.08330598Eh

Parameters:

Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):

C 2.0400
P 2.1600
H 1.3200

Total SCF energy

Value Units
Total Energy -813.56764792 Eh
Nuclear Repulsion 989.21494548 Eh
Electronic Energy -1802.78259340 Eh
One Electron Energy -3055.27225637 Eh
Two Electron Energy 1252.48966297 Eh
Potential Energy -1625.40721756 Eh
Kinetic Energy 811.83956964 Eh
Virial Ratio 2.00212860
MP2 Energy -814.75466562 Eh
Dispersion correction -0.026669887 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

1

Dipole moment

NUC ELEC TOTAL
x -3.03014 3.66351 0.63338
y 1.01270 -1.33393 -0.32123
z -0.38063 0.52072 0.14009
μ [Debye] 1.83991

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -813.56764792 Eh
CPCM Dielectric -0.08330598 Eh
Nuclear Repulsion 989.21494548 Eh
MP2 Energy -814.75466562 Eh
Dispersion correction -0.026669887 Eh

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