GENERAL INFO

Title: /electrochem frq_opt_bPh3_re_2_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4613
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C50H59BClN2P4Re
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 P6 2.517393
Re1 P4 2.491225
Re1 P5 2.478234
Re1 P7 2.461384
Re1 Cl3 2.301986
Re1 N8 1.973916
H2 C15 1.097728
P4 C15 1.835555
P4 C16 1.833311
P4 C14 1.823233
P5 C23 1.827334
P5 C22 1.810232
P5 C24 1.808734
P6 C30 1.835506
P6 C32 1.834900
P6 C31 1.822638
P7 C38 1.824298
P7 C39 1.817989
P7 C40 1.811210
N8 N9 1.140218
N9 B85 1.618940
H10 C15 1.096066
H11 C15 1.096619
H12 C17 1.089633
H13 C18 1.090762
C14 H84 1.097417
C14 H82 1.095472
C14 H83 1.095059
C16 C21 1.405967
C16 C17 1.403643
C17 C18 1.397109
C18 C19 1.396080
C19 C20 1.398027
C19 H46 1.090777
C20 C21 1.394976
C20 H47 1.090786
C21 H48 1.089099
C22 H49 1.098375
C22 H50 1.095099
C22 H51 1.093643
C23 H53 1.099866
C23 H54 1.094855
C23 H52 1.093761
C24 C29 1.405527
C24 C25 1.405158
C25 C26 1.393997
C25 H55 1.088631
C26 C27 1.398123
C26 H56 1.090407
C27 C28 1.397571
C27 H57 1.090675
C28 C29 1.393053
C28 H58 1.090213
C29 H59 1.088774
C30 H60 1.097543
C30 H62 1.095377
C30 H61 1.093304
C31 H63 1.097651
C31 H64 1.094275
C31 H65 1.093709
C32 C33 1.404921
C32 C37 1.401613
C33 C34 1.395127
C33 H66 1.090412
C34 C35 1.397806
C34 H67 1.090935
C35 C36 1.395933
C35 H68 1.090891
C36 C37 1.395736
C36 H69 1.090642
C37 H70 1.088266
C38 H72 1.099737
C38 H73 1.094246
C38 H71 1.093545
C39 H76 1.099010
C39 H75 1.095420
C39 H74 1.094860
C40 C41 1.403395
C40 C45 1.400018
C41 C42 1.394517
C41 H77 1.088589
C42 C43 1.397309
C42 H78 1.090474
C43 C44 1.396957
C43 H79 1.090703
C44 C45 1.393303
C44 H80 1.090727
C45 H81 1.086007
B85 C86 1.625221
B85 C108 1.624870
B85 C97 1.616627
C86 C88 1.408847
C86 C87 1.406435
C87 C89 1.398859
C87 H92 1.091394
C88 C90 1.396393
C88 H93 1.090789
C89 C91 1.397459
C89 H94 1.091646
C90 C91 1.398411
C90 H95 1.091588
C91 H96 1.091344
C97 C99 1.407433
C97 C98 1.402297
C98 C100 1.397624
C98 H103 1.089573
C99 C101 1.397340
C99 H104 1.091949
C100 C102 1.396812
C100 H105 1.091781
C101 C102 1.398943
C101 H106 1.091825
C102 H107 1.091290
C108 C110 1.409569
C108 C109 1.404168
C109 C111 1.399577
C109 H114 1.090338
C110 C112 1.396005
C110 H115 1.091556
C111 C113 1.397425
C111 H116 1.091830
C112 C113 1.398119
C112 H117 1.091731
C113 H118 1.091470

Solvation input

CPCM Dielectric -0.19308396Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
Re 2.4000
H 1.3200
Cl 2.1000
P 2.1600
N 1.8600
C 2.0400
B 2.3040

Total SCF energy

Value Units
Total Energy -3980.08728130 Eh
Nuclear Repulsion 11370.71185909 Eh
Electronic Energy -15350.79914039 Eh
One Electron Energy -28052.06647415 Eh
Two Electron Energy 12701.26733376 Eh
Potential Energy -7894.51502728 Eh
Kinetic Energy 3914.42774598 Eh
Virial Ratio 2.01677373

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 51.29677 -52.52582 -1.22906
y -215.08094 219.20289 4.12195
z 28.82052 -28.68353 0.13700
μ [Debye] 10.93855

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -3980.0872813 Eh
CPCM Dielectric -0.19308396 Eh
Nuclear Repulsion 11370.71185909 Eh
Zero point vibrational energy 0.9412849 Eh
<S^2> 0 (expected value: 0)

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