GENERAL INFO

Title: /adducts frq_optTS_bph3_re_0_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4639
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 0

Bond distances

Atom1 Atom2 Distance
Re1 Cl3 2.506677
Re1 P6 2.462698
Re1 P5 2.444735
Re1 P7 2.440674
Re1 P4 2.436878
Re1 N8 1.852860
H2 C15 1.098003
P4 C16 1.845771
P4 C15 1.845104
P4 C14 1.827131
P5 C24 1.840299
P5 C22 1.836946
P5 C23 1.830837
P6 C32 1.844844
P6 C30 1.842018
P6 C31 1.831251
P7 C39 1.848348
P7 C40 1.839521
P7 C38 1.833688
N8 N9 1.167770
N9 B85 1.579741
H10 C15 1.094915
H11 C15 1.096846
H12 C17 1.089553
H13 C18 1.091386
C14 H84 1.097974
C14 H82 1.095572
C14 H83 1.095147
C16 C21 1.404545
C16 C17 1.403205
C17 C18 1.397811
C18 C19 1.396960
C19 C20 1.398180
C19 H46 1.091181
C20 C21 1.396022
C20 H47 1.091477
C21 H48 1.091192
C22 H49 1.098069
C22 H50 1.096803
C22 H51 1.093751
C23 H53 1.098263
C23 H52 1.096200
C23 H54 1.096135
C24 C29 1.403621
C24 C25 1.402048
C25 C26 1.398575
C25 H55 1.090468
C26 C27 1.397227
C26 H56 1.091445
C27 C28 1.398140
C27 H57 1.091156
C28 C29 1.394038
C28 H58 1.090767
C29 H59 1.087612
C30 H60 1.098009
C30 H62 1.096233
C30 H61 1.095139
C31 H63 1.098036
C31 H64 1.095735
C31 H65 1.094027
C32 C33 1.404009
C32 C37 1.401234
C33 C34 1.395579
C33 H66 1.091512
C34 C35 1.397817
C34 H67 1.091710
C35 C36 1.396200
C35 H68 1.091302
C36 C37 1.396375
C36 H69 1.091197
C37 H70 1.088346
C38 H72 1.097880
C38 H73 1.095649
C38 H71 1.094668
C39 H76 1.098178
C39 H75 1.097296
C39 H74 1.095277
C40 C45 1.402176
C40 C41 1.400240
C41 C42 1.396918
C41 H77 1.089448
C42 C43 1.396984
C42 H78 1.091341
C43 C44 1.397779
C43 H79 1.091205
C44 C45 1.394358
C44 H80 1.091402
C45 H81 1.088699
B85 C86 1.628327
B85 C108 1.626490
B85 C97 1.624321
C86 C88 1.407947
C86 C87 1.406752
C87 C89 1.398901
C87 H92 1.091372
C88 C90 1.397580
C88 H93 1.091455
C89 C91 1.397406
C89 H94 1.092303
C90 C91 1.398907
C90 H95 1.092398
C91 H96 1.091735
C97 C99 1.408735
C97 C98 1.403161
C98 C100 1.399216
C98 H103 1.089975
C99 C101 1.396992
C99 H104 1.093572
C100 C102 1.396893
C100 H105 1.092501
C101 C102 1.400746
C101 H106 1.092521
C102 H107 1.091723
C108 C110 1.407053
C108 C109 1.406893
C109 C111 1.399493
C109 H114 1.092741
C110 C112 1.397765
C110 H115 1.092464
C111 C113 1.398568
C111 H116 1.092584
C112 C113 1.399169
C112 H117 1.092517
C113 H118 1.091769

Solvation input

CPCM Dielectric -0.03011629Eh

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 -3980.48102064 Eh
Nuclear Repulsion 11335.60933405 Eh
Electronic Energy -15316.09035470 Eh
One Electron Energy -28077.75158635 Eh
Two Electron Energy 12761.66123165 Eh
Potential Energy -7895.38896235 Eh
Kinetic Energy 3914.90794171 Eh
Virial Ratio 2.01674958

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 55.11934 -56.44157 -1.32223
y -188.20006 190.89520 2.69514
z 24.16886 -24.09521 0.07365
μ [Debye] 7.63281

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3980.48102064 Eh
CPCM Dielectric -0.03011629 Eh
Nuclear Repulsion 11335.60933405 Eh
Zero point vibrational energy 0.9376478 Eh

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