GENERAL INFO

Title: /3z-adjohnphos/3z-adjohnphos-08-c3-boh3/3z-adjohnphos-08-c3-boh3-orcasp 3z-adjohnphos-08-c3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3270
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H52BO5PPd
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Pd1 O9 2.205050
Pd1 C17 1.979975
Pd1 O7 2.187891
Pd1 P31 2.303170
O2 B4 1.441016
O2 H3 0.971261
B4 O5 1.469868
B4 O6 1.499500
B4 O7 1.535741
O5 H29 0.971707
O6 H30 0.974332
O7 H8 0.980009
O9 H10 0.990987
O9 H11 1.019866
H12 C14 1.100878
H13 C15 1.102024
C14 C15 1.388074
C14 C17 1.431527
C15 C18 1.425404
H16 C19 1.101622
C17 C20 1.390117
C18 C21 1.442525
C18 C19 1.425215
C19 C22 1.387621
C20 H24 1.100501
C20 C21 1.427805
C21 C25 1.426652
C22 H23 1.100576
C22 C26 1.421599
C25 C26 1.387364
C25 H27 1.101777
C26 H28 1.100826
P31 C53 1.939263
P31 C32 1.866041
P31 C78 1.922972
C32 C51 1.416422
C32 C33 1.427361
C33 C40 1.490059
C33 C34 1.417726
C34 H35 1.100181
C34 C36 1.397070
C36 H37 1.100466
C36 C38 1.400856
C38 H39 1.100245
C38 C51 1.398964
C40 C41 1.416125
C40 C49 1.412235
C41 C42 1.403273
C41 H48 1.101456
C42 H47 1.099510
C42 C43 1.403387
C43 C45 1.401205
C43 H44 1.099896
C45 C49 1.405804
C45 H46 1.099866
C49 H50 1.096914
C51 H52 1.095966
C53 C54 1.551876
C53 C75 1.548671
C53 C72 1.553257
C54 H56 1.108359
C54 C57 1.542513
C54 H55 1.106873
C57 H58 1.110879
C57 C69 1.538390
C57 C59 1.538918
C59 H60 1.110552
C59 H68 1.111571
C59 C61 1.539931
C61 C63 1.538613
C61 C72 1.540754
C61 H62 1.111337
C63 C64 1.539096
C63 H66 1.111720
C63 H67 1.111301
C64 C75 1.546847
C64 H65 1.111257
C64 C69 1.538994
C69 H71 1.111372
C69 H70 1.111929
C72 H74 1.110628
C72 H73 1.110430
C75 H77 1.108036
C75 H76 1.109020
C78 C100 1.549571
C78 C79 1.548558
C78 C97 1.549564
C79 C82 1.541401
C79 H81 1.109306
C79 H80 1.104264
C82 H83 1.110575
C82 C84 1.539657
C82 C94 1.538342
C84 H93 1.111214
C84 H85 1.109776
C84 C86 1.540355
C86 C88 1.537777
C86 H87 1.110932
C86 C97 1.542124
C88 H91 1.111483
C88 H92 1.111294
C88 C89 1.538602
C89 C100 1.547513
C89 H90 1.111121
C89 C94 1.539044
C94 H95 1.111805
C94 H96 1.111293
C97 H99 1.111642
C97 H98 1.104002
C100 H102 1.107860
C100 H101 1.106134

Solvation input

CPCM Dielectric -0.01725580Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2495.40239255 Eh
Nuclear Repulsion 8175.67449340 Eh
Electronic Energy -10671.07688595 Eh
One Electron Energy -19756.19447399 Eh
Two Electron Energy 9085.11758804 Eh
Potential Energy -4902.71107489 Eh
Kinetic Energy 2407.30868234 Eh
Virial Ratio 2.03659427
MP2 Energy -2499.50957583 Eh
Dispersion correction -0.107745710 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.90989 -2.52956 -0.61967
y 124.32067 -122.19885 2.12181
z 6.62212 -5.24663 1.37549
μ [Debye] 6.61750

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.40239255 Eh
CPCM Dielectric -0.0172558 Eh
Nuclear Repulsion 8175.6744934 Eh
MP2 Energy -2499.50957583 Eh
Dispersion correction -0.107745710 Eh

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