GENERAL INFO

Title: PBu3_mecn_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305257
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C12H27P
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 C2 1.521708
C1 H14 1.091523
C1 H16 1.091479
C1 H15 1.090451
C2 C3 1.524635
C2 H18 1.094181
C2 H17 1.094120
C3 C4 1.524483
C3 H19 1.094802
C3 H20 1.094742
C4 P5 1.855311
C4 H21 1.095425
C4 H22 1.094081
P5 C10 1.855302
P5 C6 1.854444
C6 C7 1.524648
C6 H24 1.095375
C6 H23 1.094089
C7 C8 1.524482
C7 H25 1.095151
C7 H26 1.094847
C8 C9 1.521968
C8 H28 1.094339
C8 H27 1.094188
C9 H31 1.091638
C9 H29 1.091547
C9 H30 1.090489
C10 C11 1.525178
C10 H32 1.095429
C10 H33 1.094149
C11 C12 1.524816
C11 H34 1.094803
C11 H35 1.094656
C12 C13 1.522202
C12 H36 1.094234
C12 H37 1.094071
C13 H40 1.091550
C13 H39 1.091501
C13 H38 1.090481

Solvation input

CPCM Dielectric -0.00726860Eh

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 -813.10264797 Eh
Nuclear Repulsion 920.97879223 Eh
Electronic Energy -1734.08144020 Eh
One Electron Energy -2937.20527250 Eh
Two Electron Energy 1203.12383230 Eh
Potential Energy -1624.54573303 Eh
Kinetic Energy 811.44308506 Eh
Virial Ratio 2.00204520
MP2 Energy -814.29497339 Eh
Dispersion correction -0.023746918 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.11936 0.14636 0.02700
y -0.42861 0.34186 -0.08675
z -4.14365 3.25099 -0.89265
μ [Debye] 2.28067

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -813.10264797 Eh
CPCM Dielectric -0.0072686 Eh
Nuclear Repulsion 920.97879223 Eh
MP2 Energy -814.29497339 Eh
Dispersion correction -0.023746918 Eh

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