GENERAL INFO

Title: /electrochem frq_opt_phosphirene_re_2_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4610
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C44H48ClN2P4Re
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 2

Bond distances

Atom1 Atom2 Distance
Re1 P5 2.476451
Re1 P4 2.464667
Re1 P6 2.463325
Re1 P3 2.443729
Re1 Cl2 2.308746
Re1 N7 2.002453
P3 C90 1.830705
P3 C66 1.802850
P3 C67 1.799560
P4 C10 1.822634
P4 C9 1.814415
P4 C11 1.810410
P5 C17 1.835073
P5 C19 1.834269
P5 C18 1.822348
P6 C25 1.820534
P6 C26 1.816247
P6 C27 1.813827
N7 N8 1.127628
C9 H33 1.098763
C9 H34 1.095281
C9 H35 1.094765
C10 H37 1.099712
C10 H38 1.095273
C10 H36 1.094129
C11 C16 1.407518
C11 C12 1.404959
C12 C13 1.394365
C12 H39 1.089021
C13 C14 1.397344
C13 H40 1.090417
C14 C15 1.398085
C14 H41 1.090651
C15 C16 1.393981
C15 H42 1.090449
C16 H43 1.088497
C17 H44 1.097809
C17 H46 1.096181
C17 H45 1.094365
C18 H47 1.097245
C18 H48 1.095881
C18 H49 1.093800
C19 C20 1.404001
C19 C24 1.401577
C20 C21 1.394776
C20 H50 1.090142
C21 C22 1.397690
C21 H51 1.090985
C22 C23 1.396081
C22 H52 1.090895
C23 C24 1.396116
C23 H53 1.090809
C24 H54 1.088422
C25 H56 1.099502
C25 H57 1.094706
C25 H55 1.093489
C26 H60 1.098571
C26 H59 1.096006
C26 H58 1.092810
C27 C32 1.404709
C27 C28 1.403197
C28 C29 1.394279
C28 H61 1.087925
C29 C30 1.396071
C29 H62 1.090225
C30 C31 1.397588
C30 H63 1.090722
C31 C32 1.393877
C31 H64 1.090604
C32 H65 1.088760
C66 C79 1.436870
C66 C67 1.338076
C67 C68 1.438338
C68 C70 1.410441
C68 C69 1.408207
C69 C71 1.392226
C69 H74 1.089166
C70 C72 1.392413
C70 H75 1.089623
C71 C73 1.399448
C71 H76 1.090733
C72 C73 1.400528
C72 H77 1.090827
C73 H78 1.090871
C79 C80 1.410213
C79 C81 1.410111
C80 C82 1.392452
C80 H85 1.089722
C81 C83 1.392442
C81 H86 1.091084
C82 C84 1.400543
C82 H87 1.090842
C83 C84 1.399457
C83 H88 1.090704
C84 H89 1.090862
C90 C92 1.404070
C90 C91 1.404042
C91 C93 1.396003
C91 H96 1.091292
C92 C94 1.396589
C92 H97 1.089606
C93 C95 1.398002
C93 H98 1.090948
C94 C95 1.397705
C94 H99 1.090935
C95 H100 1.090902

Solvation input

CPCM Dielectric -0.18319507Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
Re 2.4000
Cl 2.1000
P 2.1600
N 1.8600
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -3719.85430542 Eh
Nuclear Repulsion 9206.74503192 Eh
Electronic Energy -12926.59933733 Eh
One Electron Energy -23389.31189094 Eh
Two Electron Energy 10462.71255361 Eh
Potential Energy -7375.41271392 Eh
Kinetic Energy 3655.55840850 Eh
Virial Ratio 2.01758853

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 61.58413 -60.94750 0.63663
y -45.54085 47.53965 1.99880
z 47.90718 -48.07168 -0.16450
μ [Debye] 5.34839

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -3719.85430542 Eh
CPCM Dielectric -0.18319507 Eh
Nuclear Repulsion 9206.74503192 Eh
Zero point vibrational energy 0.78301725 Eh
<S^2> 0 (expected value: 0)

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