Title: /1_1 explsolv_opt_w_b
Browse item: https://iochem.udg.edu:443/browse/handle/100/5315
Program: Orca 5.0.4 - RELEASE
Author: Martins, Frederico
Formula: C45H56BF15N4P4W
Calculation type: Geometry optimization
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 1.874489
C1 C4 1.531822
C1 H3 1.100561
C1 H2 1.099452
C4 P50 1.872638
C4 H6 1.100561
C4 H5 1.100495
C7 P52 1.871967
C7 C10 1.530609
C7 H9 1.101636
C7 H8 1.100037
C10 P53 1.872532
C10 H12 1.100388
C10 H11 1.098402
C13 B34 1.656629
C13 C14 1.399030
C13 C18 1.396177
C14 C15 1.392685
C14 F35 1.358791
C15 C16 1.393207
C15 F36 1.348465
C16 C17 1.391990
C16 F37 1.344005
C17 C18 1.396625
C17 F39 1.347711
C18 F38 1.353122
C19 B34 1.642662
C19 C24 1.397855
C19 C20 1.397740
C20 C21 1.395675
C20 F40 1.356672
C21 C22 1.389480
C21 F41 1.346906
C22 C23 1.392643
C22 F42 1.342598
C23 C24 1.390791
C23 F44 1.347994
C24 F43 1.359089
C25 B34 1.644680
C25 C30 1.397623
C25 C26 1.391726
C26 C27 1.395718
C26 F45 1.359256
C27 C28 1.391681
C27 F46 1.349341
C28 C29 1.394859
C28 F47 1.344342
C29 C30 1.392079
C29 F49 1.347497
C30 F48 1.356122
N31 W33 1.931862
N31 N32 1.170866
N32 B34 1.547427
W33 P52 2.468761
W33 P51 2.460744
W33 P53 2.459346
W33 P50 2.457815
W33 N110 2.040560
P50 C96 1.864256
P50 C103 1.850504
P51 C89 1.866898
P51 C82 1.859844
P52 C54 1.859058
P52 C61 1.852884
P53 C75 1.862506
P53 C68 1.848661
C54 C57 1.528604
C54 H56 1.103497
C54 H55 1.100783
C57 H60 1.099962
C57 H59 1.099144
C57 H58 1.096343
C61 C64 1.526622
C61 H63 1.102306
C61 H62 1.097977
C64 H66 1.098899
C64 H67 1.098277
C64 H65 1.096231
C68 C71 1.529630
C68 H70 1.102365
C68 H69 1.096232
C71 H74 1.100076
C71 H73 1.099846
C71 H72 1.098211
C75 C78 1.530724
C75 H76 1.101710
C75 H77 1.100190
C78 H81 1.100070
C78 H79 1.098853
C78 H80 1.096456
C82 C85 1.527367
C82 H84 1.103244
C82 H83 1.102192
C85 H88 1.099977
C85 H87 1.099499
C85 H86 1.095958
C89 C92 1.527403
C89 H90 1.101288
C89 H91 1.099236
C92 H95 1.098885
C92 H93 1.098584
C92 H94 1.093629
C96 C99 1.530458
C96 H97 1.100535
C96 H98 1.100173
C99 H102 1.100068
C99 H100 1.098979
C99 H101 1.096847
C103 C106 1.529433
C103 H105 1.101325
C103 H104 1.098691
C106 H108 1.099429
C106 H109 1.099337
C106 H107 1.097642
N110 N111 1.134671
H112 C122 1.092295
C113 C117 1.506756
C113 H115 1.102272
C113 H116 1.098625
C113 H114 1.098622
C117 C122 1.403040
C117 C118 1.402936
C118 C119 1.397313
C118 H123 1.092584
C119 C120 1.397472
C119 H124 1.091523
C120 C121 1.397153
C120 H125 1.090812
C121 C122 1.396037
C121 H126 1.088586

Solvation input

CPCM Dielectric -0.01415920Eh

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

Total SCF energy

Value Units
Total Energy -4924.23781123 Eh
Nuclear Repulsion 15548.72676796 Eh
Electronic Energy -20472.96457918 Eh
One Electron Energy -37818.71864417 Eh
Two Electron Energy 17345.75406498 Eh
Potential Energy -9786.36175293 Eh
Kinetic Energy 4862.12394171 Eh
Virial Ratio 2.01277505

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 127.78790 -130.74430 -2.95640
y 272.98950 -276.74756 -3.75806
z 19.20779 -19.85622 -0.64843
μ [Debye] 12.26500

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4924.23781123 Eh
CPCM Dielectric -0.0141592 Eh
Nuclear Repulsion 15548.72676796 Eh

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