GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-99-lig/3m-cyjohnphos-99-lig-orcasp 3m-cyjohnphos-99-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4210
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C24H31P
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 C8 1.868678
P1 C40 1.895424
P1 C23 1.881636
H2 C3 1.100837
C3 C6 1.401980
C3 C5 1.401884
H4 C5 1.099795
C5 C8 1.412342
C6 H7 1.100647
C6 C9 1.399996
C8 C10 1.426587
C9 H11 1.100793
C9 C10 1.413618
C10 C12 1.492294
C12 C19 1.411763
C12 C13 1.412237
C13 C15 1.401329
C13 H14 1.099019
C15 C20 1.404573
C15 H22 1.100699
H16 C18 1.100788
H17 C19 1.101058
C18 C20 1.403242
C18 C19 1.402802
C20 H21 1.100687
C23 H24 1.113584
C23 C25 1.540890
C23 C37 1.540651
C25 H27 1.113816
C25 H26 1.110236
C25 C28 1.535916
C28 H29 1.113557
C28 H30 1.110525
C28 C31 1.533561
C31 H36 1.110405
C31 C32 1.533472
C31 H35 1.113505
C32 H33 1.113630
C32 C37 1.534614
C32 H34 1.110478
C37 H38 1.109823
C37 H39 1.113795
C40 H41 1.115408
C40 C42 1.534800
C40 C54 1.539658
C42 H44 1.112344
C42 C45 1.537513
C42 H43 1.110314
C45 H47 1.110777
C45 C48 1.533783
C45 H46 1.113662
C48 H53 1.110501
C48 C49 1.533684
C48 H52 1.113578
C49 H50 1.113606
C49 H51 1.110584
C49 C54 1.534665
C54 H56 1.112439
C54 H55 1.109793

Solvation input

CPCM Dielectric -0.00836029Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
P 2.1200
H 1.2000
C 1.8500

Total SCF energy

Value Units
Total Energy -1271.28951267 Eh
Nuclear Repulsion 2400.55618505 Eh
Electronic Energy -3671.84569772 Eh
One Electron Energy -6506.57889575 Eh
Two Electron Energy 2834.73319803 Eh
Potential Energy -2537.94841979 Eh
Kinetic Energy 1266.65890712 Eh
Virial Ratio 2.00365576
MP2 Energy -1273.15526771 Eh
Dispersion correction -0.043999186 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.47352 17.99237 -0.48115
y -11.66935 11.76367 0.09432
z -5.93168 5.55003 -0.38165
μ [Debye] 1.57931

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1271.28951267 Eh
CPCM Dielectric -0.00836029 Eh
Nuclear Repulsion 2400.55618505 Eh
MP2 Energy -1273.15526771 Eh
Dispersion correction -0.043999186 Eh

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