GENERAL INFO

Title: /adducts frq_opt2_bOTf3_mo_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4677
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C35H44BClF9MoN2O9P4S3
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 -1

Bond distances

Atom1 Atom2 Distance
Mo1 Cl2 2.566107
Mo1 P4 2.503009
Mo1 P5 2.502062
Mo1 P3 2.497089
Mo1 P6 2.491211
Mo1 N7 1.793812
P3 C10 1.851324
P3 C11 1.849398
P3 C9 1.833422
P4 C19 1.846067
P4 C17 1.840416
P4 C18 1.835704
P5 C25 1.845318
P5 C27 1.844266
P5 C26 1.829447
P6 C34 1.848189
P6 C35 1.842096
P6 C33 1.837199
N7 N8 1.247289
N8 B85 1.450093
C9 H43 1.098087
C9 H41 1.096384
C9 H42 1.095704
C10 H44 1.098579
C10 H46 1.097332
C10 H45 1.095365
C11 C16 1.405964
C11 C12 1.403217
C12 C13 1.398604
C12 H47 1.090123
C13 C14 1.396763
C13 H48 1.091617
C14 C15 1.398766
C14 H49 1.091269
C15 C16 1.395741
C15 H50 1.091679
C16 H51 1.091103
C17 H52 1.098704
C17 H53 1.094843
C17 H54 1.094592
C18 H56 1.098507
C18 H55 1.096933
C18 H57 1.096026
C19 C24 1.404024
C19 C20 1.402866
C20 C21 1.398456
C20 H58 1.090434
C21 C22 1.397023
C21 H59 1.091719
C22 C23 1.398204
C22 H60 1.091278
C23 C24 1.394885
C23 H61 1.089714
C24 H62 1.089296
C25 H63 1.098742
C25 H65 1.096987
C25 H64 1.095550
C26 H66 1.098727
C26 H67 1.095941
C26 H68 1.095520
C27 C28 1.404386
C27 C32 1.400632
C28 C29 1.394980
C28 H69 1.092447
C29 C30 1.398562
C29 H70 1.091923
C30 C31 1.396333
C30 H71 1.091455
C31 C32 1.397442
C31 H72 1.091518
C32 H73 1.089412
C33 H75 1.098510
C33 H76 1.096519
C33 H74 1.095320
C34 H79 1.098429
C34 H78 1.097777
C34 H77 1.095653
C35 C40 1.403724
C35 C36 1.400496
C36 C37 1.397084
C36 H80 1.089319
C37 C38 1.396218
C37 H81 1.091529
C38 C39 1.398162
C38 H82 1.091477
C39 C40 1.394480
C39 H83 1.089594
C40 H84 1.090383
B85 O87 1.539391
B85 O91 1.538832
B85 O96 1.497102
S86 C99 1.880817
S86 O87 1.547136
S86 O89 1.448406
S86 O88 1.445374
S90 C98 1.881755
S90 O91 1.551180
S90 O93 1.448181
S90 O92 1.447108
S94 C100 1.880854
S94 O96 1.556870
S94 O95 1.448660
S94 O97 1.448271
C98 F103 1.348043
C98 F102 1.346433
C98 F101 1.340122
C99 F106 1.347995
C99 F104 1.345599
C99 F105 1.342881
C100 F108 1.348388
C100 F109 1.343309
C100 F107 1.342049

Solvation input

CPCM Dielectric -0.07783051Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
Mo 2.4000
Cl 2.1000
P 2.1600
N 1.8600
C 2.0400
H 1.3200
B 2.3040
S 2.1600
O 1.8240
F 1.7640

Total SCF energy

Value Units
Total Energy -6160.86455121 Eh
Nuclear Repulsion 15905.99964048 Eh
Electronic Energy -22066.86419169 Eh
One Electron Energy -40304.36491230 Eh
Two Electron Energy 18237.50072061 Eh
Potential Energy -12258.05738091 Eh
Kinetic Energy 6097.19282970 Eh
Virial Ratio 2.01044279

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -9.12713 7.17269 -1.95444
y -29.03141 33.62699 4.59559
z 21.13807 -21.49048 -0.35240
μ [Debye] 12.72510

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6160.86455121 Eh
CPCM Dielectric -0.07783051 Eh
Nuclear Repulsion 15905.99964048 Eh
Zero point vibrational energy 0.75416693 Eh

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