GENERAL INFO

Title: /electrochem frq_opt_bch3_re_-1_2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4632
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C35H53BClN2P4Re
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 Cl3 2.527082
Re1 P4 2.452492
Re1 P7 2.445874
Re1 P6 2.441544
Re1 P5 2.437361
Re1 N8 1.848388
H2 C15 1.098353
P4 C15 1.847256
P4 C14 1.834056
P4 C16 1.831798
P5 C22 1.846202
P5 C23 1.832578
P5 C24 1.828977
P6 C30 1.846985
P6 C31 1.828943
P6 C32 1.828562
P7 C39 1.854380
P7 C38 1.834486
P7 C40 1.823627
N8 N9 1.169556
N9 B85 1.601799
H10 C15 1.095220
H11 C15 1.097031
H12 C17 1.090015
H13 C18 1.092248
C14 H84 1.098513
C14 H82 1.097232
C14 H83 1.095216
C16 C17 1.413357
C16 C21 1.413026
C17 C18 1.395249
C18 C19 1.401775
C19 C20 1.406532
C19 H46 1.090900
C20 C21 1.392313
C20 H47 1.092088
C21 H48 1.091307
C22 H49 1.098707
C22 H50 1.097594
C22 H51 1.094908
C23 H53 1.098557
C23 H54 1.097043
C23 H52 1.096988
C24 C29 1.415094
C24 C25 1.411107
C25 C26 1.395067
C25 H55 1.090614
C26 C27 1.403444
C26 H56 1.092147
C27 C28 1.404830
C27 H57 1.090881
C28 C29 1.392167
C28 H58 1.092122
C29 H59 1.089927
C30 H60 1.098563
C30 H62 1.097095
C30 H61 1.095646
C31 H63 1.098195
C31 H64 1.097046
C31 H65 1.096385
C32 C33 1.418920
C32 C37 1.409748
C33 C34 1.391845
C33 H66 1.091106
C34 C35 1.405017
C34 H67 1.092876
C35 C36 1.406102
C35 H68 1.091023
C36 C37 1.392559
C36 H69 1.092122
C37 H70 1.089617
C38 H72 1.098456
C38 H73 1.097221
C38 H71 1.095882
C39 H76 1.098958
C39 H75 1.097835
C39 H74 1.096170
C40 C45 1.419004
C40 C41 1.409677
C41 C42 1.392487
C41 H77 1.090052
C42 C43 1.406697
C42 H78 1.092181
C43 C44 1.404485
C43 H79 1.090918
C44 C45 1.391853
C44 H80 1.092659
C45 H81 1.089358
B85 C90 1.635156
B85 C86 1.634344
B85 C94 1.632772
C86 H87 1.104721
C86 H88 1.103899
C86 H89 1.103197
C90 H92 1.104707
C90 H91 1.104085
C90 H93 1.103662
C94 H97 1.104599
C94 H95 1.104581
C94 H96 1.104153

Solvation input

CPCM Dielectric -0.06036914Eh

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 -3405.13712043 Eh
Nuclear Repulsion 7777.97021817 Eh
Electronic Energy -11183.10733860 Eh
One Electron Energy -20235.08864991 Eh
Two Electron Energy 9051.98131131 Eh
Potential Energy -6747.25143152 Eh
Kinetic Energy 3342.11431109 Eh
Virial Ratio 2.01885717

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -14.84823 15.29546 0.44723
y -73.34223 75.61201 2.26979
z 39.56201 -40.16534 -0.60333
μ [Debye] 6.07695

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -3405.13712043 Eh
CPCM Dielectric -0.06036914 Eh
Nuclear Repulsion 7777.97021817 Eh
Zero point vibrational energy 0.77252528 Eh
<S^2> 0.752 (expected value: 0.75)

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