GENERAL INFO

Title: /adducts frq_optTS_bOTf3_re_0_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4641
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C35H44BClF9N2O9P4ReS3
Calculation type: Single point
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 P4 2.483323
Re1 P6 2.477042
Re1 P3 2.471396
Re1 Cl2 2.469257
Re1 P5 2.466548
Re1 N7 1.796805
P3 C10 1.842570
P3 C11 1.839960
P3 C9 1.824681
P4 C19 1.835645
P4 C17 1.834875
P4 C18 1.826082
P5 C27 1.837016
P5 C25 1.835247
P5 C26 1.822607
P6 C34 1.839437
P6 C35 1.836637
P6 C33 1.827596
N7 N8 1.208453
N8 B85 1.489178
C9 H43 1.097658
C9 H41 1.096411
C9 H42 1.094313
C10 H44 1.097917
C10 H46 1.097080
C10 H45 1.093956
C11 C16 1.404221
C11 C12 1.402957
C12 C13 1.397348
C12 H47 1.089364
C13 C14 1.397226
C13 H48 1.091247
C14 C15 1.397925
C14 H49 1.091105
C15 C16 1.395936
C15 H50 1.091308
C16 H51 1.090884
C17 H52 1.097042
C17 H53 1.094609
C17 H54 1.093170
C18 H56 1.098059
C18 H55 1.095668
C18 H57 1.095602
C19 C24 1.402142
C19 C20 1.401615
C20 C21 1.398228
C20 H58 1.090249
C21 C22 1.396914
C21 H59 1.091270
C22 C23 1.398365
C22 H60 1.091077
C23 C24 1.394084
C23 H61 1.090326
C24 H62 1.086509
C25 H63 1.097973
C25 H65 1.096916
C25 H64 1.094318
C26 H66 1.097459
C26 H67 1.095903
C26 H68 1.095317
C27 C28 1.404014
C27 C32 1.400717
C28 C29 1.395030
C28 H69 1.090844
C29 C30 1.397790
C29 H70 1.091468
C30 C31 1.396283
C30 H71 1.091186
C31 C32 1.396365
C31 H72 1.091091
C32 H73 1.088730
C33 H75 1.097636
C33 H76 1.095805
C33 H74 1.094149
C34 H79 1.098257
C34 H78 1.096627
C34 H77 1.094258
C35 C40 1.403817
C35 C36 1.400402
C36 C37 1.396383
C36 H80 1.088869
C37 C38 1.396257
C37 H81 1.091077
C38 C39 1.397650
C38 H82 1.091168
C39 C40 1.394755
C39 H83 1.090738
C40 H84 1.090153
B85 O91 1.509723
B85 O87 1.505241
B85 O96 1.481136
S86 C99 1.886439
S86 O87 1.562802
S86 O88 1.445804
S86 O89 1.443992
S90 C98 1.882400
S90 O91 1.556601
S90 O92 1.445692
S90 O93 1.444363
S94 C100 1.881573
S94 O96 1.559595
S94 O97 1.447712
S94 O95 1.447202
C98 F103 1.344150
C98 F102 1.343969
C98 F101 1.342039
C99 F106 1.345072
C99 F104 1.341740
C99 F105 1.341494
C100 F108 1.346104
C100 F107 1.341430
C100 F109 1.337786

Solvation input

CPCM Dielectric -0.03930831Eh

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
B 2.3040
S 2.1600
O 1.8240
F 1.7640

Total SCF energy

Value Units
Total Energy -6170.87023227 Eh
Nuclear Repulsion 16069.54836248 Eh
Electronic Energy -22240.41859475 Eh
One Electron Energy -40591.51040272 Eh
Two Electron Energy 18351.09180797 Eh
Potential Energy -12271.30181676 Eh
Kinetic Energy 6100.43158449 Eh
Virial Ratio 2.01154650

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 41.83076 -45.30664 -3.47588
y -179.42313 185.85606 6.43293
z 24.89847 -24.00767 0.89080
μ [Debye] 18.72286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6170.87023227 Eh
Final Single Point Energy -6171.23027113
CPCM Dielectric -0.03930831 Eh
Nuclear Repulsion 16069.54836248 Eh
Zero point vibrational energy 0.75746753 Eh
Total enthalpy -6170.39827979 Eh
Final Gibbs free energy -6170.5681809 Eh

Report data Creative Commons License
This HTML file Creative Commons License