Title: /NNLA_PES ltang_es_w_b
Browse item: https://iochem.udg.edu:443/browse/handle/100/5321
Program: Orca 5.0.4 - RELEASE
Author: Martins, Frederico
Formula: C45H56BF15N4P4W
Calculation type: Geometry optimization Restricted
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
C1 P51 1.871473
C1 C4 1.531592
C1 H3 1.100556
C1 H2 1.099472
C4 P50 1.870356
C4 H5 1.100601
C4 H6 1.100473
C7 P52 1.870904
C7 C10 1.530336
C7 H9 1.101715
C7 H8 1.099962
C10 P53 1.872673
C10 H12 1.100352
C10 H11 1.100275
C13 B34 1.655695
C13 C18 1.397269
C13 C14 1.397050
C14 C15 1.392730
C14 F35 1.357384
C15 C16 1.393093
C15 F36 1.348484
C16 C17 1.392174
C16 F37 1.343864
C17 C18 1.396583
C17 F39 1.347688
C18 F38 1.352842
C19 B34 1.646390
C19 C24 1.398203
C19 C20 1.396117
C20 C21 1.396538
C20 F40 1.356094
C21 C22 1.390171
C21 F41 1.346807
C22 C23 1.393171
C22 F42 1.342986
C23 C24 1.390161
C23 F44 1.348837
C24 F43 1.361197
C25 B34 1.639474
C25 C30 1.397319
C25 C26 1.393543
C26 C27 1.396401
C26 F45 1.359475
C27 C28 1.391838
C27 F46 1.349042
C28 C29 1.395003
C28 F47 1.344234
C29 C30 1.391801
C29 F49 1.347333
C30 F48 1.355413
N31 W33 1.928507
N31 N32 1.167001
N32 B34 1.534929
W33 P52 2.468267
W33 P51 2.465548
W33 P53 2.459093
W33 P50 2.458990
W33 N110 2.040327
P50 C96 1.862622
P50 C103 1.852350
P51 C89 1.853696
P51 C82 1.852761
P52 C54 1.855888
P52 C61 1.854261
P53 C75 1.863287
P53 C68 1.847918
C54 C57 1.528450
C54 H56 1.103283
C54 H55 1.101336
C57 H60 1.099779
C57 H59 1.099278
C57 H58 1.096769
C61 C64 1.526196
C61 H63 1.102470
C61 H62 1.097702
C64 H66 1.099135
C64 H67 1.098559
C64 H65 1.095684
C68 C71 1.529932
C68 H70 1.102231
C68 H69 1.095775
C71 H74 1.100090
C71 H73 1.099738
C71 H72 1.098359
C75 C78 1.530793
C75 H76 1.101299
C75 H77 1.100264
C78 H81 1.100117
C78 H79 1.098931
C78 H80 1.096432
C82 C85 1.528965
C82 H83 1.102212
C82 H84 1.101536
C85 H88 1.099829
C85 H87 1.099620
C85 H86 1.096451
C89 C92 1.528603
C89 H90 1.099850
C89 H91 1.098503
C92 H95 1.099789
C92 H94 1.099329
C92 H93 1.098440
C96 C99 1.530546
C96 H98 1.100302
C96 H97 1.100279
C99 H102 1.100021
C99 H100 1.098958
C99 H101 1.097045
C103 C106 1.529355
C103 H105 1.100934
C103 H104 1.099563
C106 H109 1.099720
C106 H108 1.099250
C106 H107 1.097456
N110 N111 1.134960
H112 C122 1.092357
C113 C117 1.506919
C113 H115 1.102120
C113 H114 1.098922
C113 H116 1.098379
C117 C122 1.403508
C117 C118 1.402396
C118 C119 1.397763
C118 H123 1.092480
C119 C120 1.396970
C119 H124 1.091526
C120 C121 1.397643
C120 H125 1.090829
C121 C122 1.395579
C121 H126 1.088793

Solvation input

CPCM Dielectric -0.01367523Eh

Parameters:

Epsilon 2.4000
Refrac 1.4970
Epsilon function type CPCM

Radii (Å):

C 2.0400
H 1.3200
N 1.8600
W 2.4000
B 2.3040
F 1.7640
P 2.1600

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -4924.34955252 Eh
Nuclear Repulsion 15712.57263133 Eh
Electronic Energy -20636.92218385 Eh
One Electron Energy -38147.13002674 Eh
Two Electron Energy 17510.20784289 Eh
Potential Energy -9787.08691270 Eh
Kinetic Energy 4862.73736018 Eh
Virial Ratio 2.01267027

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 111.13515 -113.73528 -2.60014
y 279.58002 -283.22207 -3.64206
z 29.70167 -30.37706 -0.67539
μ [Debye] 11.50327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4924.34955252 Eh
CPCM Dielectric -0.01367523 Eh
Nuclear Repulsion 15712.57263133 Eh

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