GENERAL INFO

Title: /electrochem frq_opt_phosphirene_re_1_2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4611
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 2
Charge 1

Bond distances

Atom1 Atom2 Distance
Re1 P4 2.487166
Re1 P6 2.478771
Re1 P5 2.447516
Re1 P3 2.413125
Re1 Cl2 2.394187
Re1 N7 1.943016
P3 C90 1.837113
P3 C66 1.808095
P3 C67 1.802959
P4 C11 1.831838
P4 C9 1.831115
P4 C10 1.826702
P5 C19 1.838010
P5 C17 1.837751
P5 C18 1.826397
P6 C26 1.836371
P6 C27 1.829899
P6 C25 1.825367
N7 N8 1.137006
C9 H33 1.098024
C9 H34 1.096611
C9 H35 1.094811
C10 H37 1.098207
C10 H38 1.096006
C10 H36 1.095693
C11 C16 1.406178
C11 C12 1.402685
C12 C13 1.397100
C12 H39 1.089815
C13 C14 1.396508
C13 H40 1.090981
C14 C15 1.398118
C14 H41 1.090873
C15 C16 1.395046
C15 H42 1.090979
C16 H43 1.089199
C17 H44 1.097927
C17 H46 1.096630
C17 H45 1.094322
C18 H47 1.097550
C18 H48 1.096548
C18 H49 1.095335
C19 C20 1.403889
C19 C24 1.401072
C20 C21 1.394698
C20 H50 1.090508
C21 C22 1.397734
C21 H51 1.091374
C22 C23 1.396233
C22 H52 1.091129
C23 C24 1.396686
C23 H53 1.091100
C24 H54 1.088870
C25 H56 1.098020
C25 H57 1.095672
C25 H55 1.095094
C26 H60 1.097588
C26 H59 1.096978
C26 H58 1.092956
C27 C32 1.403629
C27 C28 1.400338
C28 C29 1.396022
C28 H61 1.088718
C29 C30 1.396245
C29 H62 1.090827
C30 C31 1.397548
C30 H63 1.091001
C31 C32 1.394774
C31 H64 1.091114
C32 H65 1.089678
C66 C79 1.437188
C66 C67 1.336501
C67 C68 1.438127
C68 C70 1.410341
C68 C69 1.408788
C69 C71 1.392511
C69 H74 1.089829
C70 C72 1.392747
C70 H75 1.089630
C71 C73 1.399431
C71 H76 1.090880
C72 C73 1.400624
C72 H77 1.091020
C73 H78 1.090971
C79 C81 1.410463
C79 C80 1.410288
C80 C82 1.393052
C80 H85 1.089863
C81 C83 1.392450
C81 H86 1.091321
C82 C84 1.400239
C82 H87 1.090974
C83 C84 1.399582
C83 H88 1.090837
C84 H89 1.090950
C90 C91 1.403956
C90 C92 1.402634
C91 C93 1.395656
C91 H96 1.091311
C92 C94 1.397615
C92 H97 1.090296
C93 C95 1.398971
C93 H98 1.091234
C94 C95 1.397172
C94 H99 1.091260
C95 H100 1.091068

Solvation input

CPCM Dielectric -0.06080100Eh

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 -3720.05890317 Eh
Nuclear Repulsion 9193.63489061 Eh
Electronic Energy -12913.69379378 Eh
One Electron Energy -23407.55354854 Eh
Two Electron Energy 10493.85975477 Eh
Potential Energy -7375.85107104 Eh
Kinetic Energy 3655.79216787 Eh
Virial Ratio 2.01757943

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 49.97163 -49.45453 0.51710
y -49.77643 50.59033 0.81389
z 43.39959 -43.40508 -0.00549
μ [Debye] 2.45101

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -3720.05890317 Eh
CPCM Dielectric -0.060801 Eh
Nuclear Repulsion 9193.63489061 Eh
Zero point vibrational energy 0.78113923 Eh
<S^2> 0.754 (expected value: 0.75)

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