GENERAL INFO

Title: frq_w
Browse item: https://iochem.udg.edu:443/browse/handle/100/5302
Program: Orca 5.0.4 - RELEASE
Author: Martins, Frederico
Formula: C20H48N4P4W
Calculation type: Single point Minimum
Method: DFT ( BP86 )

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 P17 1.875213
C1 C4 1.530219
C1 H3 1.102353
C1 H2 1.101133
C4 P16 1.887505
C4 H6 1.100531
C4 H5 1.098903
C7 P18 1.872730
C7 C10 1.531009
C7 H9 1.102155
C7 H8 1.100593
C10 P19 1.881273
C10 H11 1.101376
C10 H12 1.100646
N13 W15 1.998128
N13 N14 1.145747
W15 P19 2.452291
W15 P16 2.450741
W15 P18 2.448715
W15 P17 2.433729
W15 N76 2.006996
P16 C62 1.861764
P16 C69 1.858404
P17 C55 1.865979
P17 C48 1.860207
P18 C27 1.860070
P18 C20 1.856584
P19 C41 1.861757
P19 C34 1.858014
C20 C23 1.528931
C20 H22 1.103258
C20 H21 1.101758
C23 H26 1.100387
C23 H25 1.098969
C23 H24 1.096886
C27 C30 1.529260
C27 H29 1.102607
C27 H28 1.100616
C30 H33 1.100544
C30 H32 1.099384
C30 H31 1.096570
C34 C37 1.530667
C34 H36 1.102133
C34 H35 1.099894
C37 H40 1.100523
C37 H39 1.099217
C37 H38 1.099130
C41 C44 1.530400
C41 H42 1.101869
C41 H43 1.100608
C44 H47 1.100427
C44 H45 1.099335
C44 H46 1.096137
C48 C51 1.527277
C48 H50 1.103691
C48 H49 1.102658
C51 H54 1.100293
C51 H53 1.099416
C51 H52 1.096490
C55 C58 1.531705
C55 H56 1.102186
C55 H57 1.100887
C58 H61 1.100259
C58 H59 1.099471
C58 H60 1.096451
C62 C65 1.531015
C62 H63 1.101935
C62 H64 1.100843
C65 H68 1.100335
C65 H66 1.099818
C65 H67 1.095983
C69 C72 1.530891
C69 H71 1.101326
C69 H70 1.100291
C72 H75 1.100623
C72 H74 1.099248
C72 H73 1.098930
N76 N77 1.144780

Solvation input

CPCM Dielectric -0.00852243Eh

Parameters:
Epsilon 2.4000
Refrac 1.4970
Epsilon function type CPCM

Radii (Å):
C 2.0400
H 1.3200
N 1.8600
W 2.4000
P 2.1600

Total SCF energy

Value Units
Total Energy -2443.43902381 Eh
Nuclear Repulsion 4594.28261911 Eh
Electronic Energy -7037.72164292 Eh
One Electron Energy -12528.03620640 Eh
Two Electron Energy 5490.31456348 Eh
Potential Energy -4834.32523408 Eh
Kinetic Energy 2390.88621027 Eh
Virial Ratio 2.02198047

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.25722 5.49388 0.23666
y 3.92788 -3.80205 0.12584
z 1.56566 -1.43786 0.12780
μ [Debye] 0.75477

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2443.43902381 Eh
CPCM Dielectric -0.00852243 Eh
Nuclear Repulsion 4594.28261911 Eh
Zero point vibrational energy 0.64746507 Eh

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