GENERAL INFO

Title: /adducts frq_opt_bch3_w_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4666
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C35H53BClN2P4W
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
W1 Cl3 2.615719
W1 P4 2.489801
W1 P6 2.488110
W1 P5 2.471066
W1 P7 2.465964
W1 N8 1.866202
H2 C15 1.098935
P4 C15 1.855487
P4 C16 1.854268
P4 C14 1.839731
P5 C22 1.852559
P5 C24 1.847089
P5 C23 1.844888
P6 C30 1.850262
P6 C32 1.849995
P6 C31 1.835196
P7 C39 1.857296
P7 C40 1.850756
P7 C38 1.846846
N8 N9 1.206475
N9 B85 1.599368
H10 C15 1.096327
H11 C15 1.097312
H12 C17 1.089891
H13 C18 1.091855
C14 H84 1.099226
C14 H82 1.096780
C14 H83 1.095082
C16 C21 1.405206
C16 C17 1.403316
C17 C18 1.398711
C18 C19 1.397069
C19 C20 1.399173
C19 H46 1.091367
C20 C21 1.395680
C20 H47 1.091920
C21 H48 1.092738
C22 H49 1.099399
C22 H50 1.097371
C22 H51 1.095054
C23 H53 1.099181
C23 H54 1.096871
C23 H52 1.096557
C24 C29 1.406788
C24 C25 1.403162
C25 C26 1.398763
C25 H55 1.090671
C26 C27 1.397312
C26 H56 1.091907
C27 C28 1.399557
C27 H57 1.091370
C28 C29 1.395118
C28 H58 1.091900
C29 H59 1.089294
C30 H60 1.098996
C30 H62 1.097151
C30 H61 1.095577
C31 H63 1.098342
C31 H64 1.096875
C31 H65 1.095488
C32 C33 1.404662
C32 C37 1.400749
C33 C34 1.395345
C33 H66 1.092801
C34 C35 1.398861
C34 H67 1.092074
C35 C36 1.396395
C35 H68 1.091559
C36 C37 1.397300
C36 H69 1.091651
C37 H70 1.089135
C38 H72 1.098939
C38 H73 1.096248
C38 H71 1.095767
C39 H76 1.099332
C39 H75 1.097673
C39 H74 1.096909
C40 C45 1.404506
C40 C41 1.401136
C41 C42 1.397505
C41 H77 1.089762
C42 C43 1.396676
C42 H78 1.091865
C43 C44 1.398599
C43 H79 1.091626
C44 C45 1.395804
C44 H80 1.092070
C45 H81 1.092693
B85 C86 1.642397
B85 C90 1.641321
B85 C94 1.638359
C86 H87 1.106087
C86 H88 1.105516
C86 H89 1.103795
C90 H92 1.105827
C90 H91 1.105064
C90 H93 1.103742
C94 H95 1.106122
C94 H97 1.106110
C94 H96 1.105418

Solvation input

CPCM Dielectric -0.07194569Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
W 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 -3393.93869611 Eh
Nuclear Repulsion 7694.66315895 Eh
Electronic Energy -11088.60185506 Eh
One Electron Energy -20051.72994131 Eh
Two Electron Energy 8963.12808625 Eh
Potential Energy -6732.32586146 Eh
Kinetic Energy 3338.38716535 Eh
Virial Ratio 2.01664023

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -15.53363 13.81721 -1.71642
y -70.13539 73.42834 3.29295
z 38.06345 -38.16221 -0.09876
μ [Debye] 9.44214

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3393.93869611 Eh
CPCM Dielectric -0.07194569 Eh
Nuclear Repulsion 7694.66315895 Eh
Zero point vibrational energy 0.77504026 Eh

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