GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-24-t5 3q-adjohnphos-24-t5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/724
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 C10 2.023108
Pd1 O27 2.004005
Pd1 O2 2.196754
Pd1 P31 2.462361
O2 B4 1.470215
O2 H3 0.979829
B4 O6 1.426127
B4 O5 1.414566
B4 O7 1.682292
O5 H30 0.972171
O6 H29 0.972057
O7 H9 0.987240
O7 H8 1.008351
C10 C11 1.400600
C10 C12 1.436643
C11 C15 1.432349
C11 H22 1.101701
C12 H20 1.099542
C12 C13 1.387352
C13 H21 1.102595
C13 C14 1.426859
C14 C19 1.425061
C14 C15 1.441610
C15 C16 1.425614
C16 H25 1.101470
C16 C17 1.387710
C17 H26 1.100831
C17 C18 1.421373
C18 H23 1.100656
C18 C19 1.387813
C19 H24 1.101620
O27 H28 0.977071
P31 C32 1.867400
P31 C78 1.932618
P31 C53 1.909694
C32 C33 1.428100
C32 C51 1.416049
C33 C34 1.492833
C33 C45 1.417449
C34 C35 1.415722
C34 C43 1.415114
C35 C36 1.402876
C35 H42 1.096407
C36 C38 1.404298
C36 H37 1.099208
C38 H39 1.100943
C38 C40 1.405982
C40 H41 1.100897
C40 C43 1.407215
C43 H44 1.100353
C45 H46 1.100335
C45 C47 1.397456
C47 H48 1.100474
C47 C49 1.401245
C49 H50 1.100442
C49 C51 1.399425
C51 H52 1.096324
C53 C72 1.551493
C53 C75 1.546030
C53 C54 1.553309
C54 C57 1.541856
C54 H56 1.112596
C54 H55 1.108319
C57 C69 1.538182
C57 H58 1.111160
C57 C59 1.540375
C59 C61 1.540100
C59 H68 1.111802
C59 H60 1.109563
C61 C72 1.541540
C61 C63 1.539096
C61 H62 1.111095
C63 H66 1.112051
C63 H67 1.111738
C63 C64 1.539797
C64 C69 1.539081
C64 H65 1.111466
C64 C75 1.546883
C69 H70 1.111760
C69 H71 1.111699
C72 H74 1.109726
C72 H73 1.110486
C75 H77 1.107405
C75 H76 1.108976
C78 C79 1.547517
C78 C100 1.551729
C78 C97 1.555673
C79 C82 1.546509
C79 H81 1.109089
C79 H80 1.108212
C82 C94 1.539711
C82 H83 1.111314
C82 C84 1.539223
C84 H93 1.111603
C84 H85 1.111553
C84 C86 1.538566
C86 C97 1.540125
C86 H87 1.110873
C86 C88 1.539436
C88 H91 1.110682
C88 H92 1.111877
C88 C89 1.540046
C89 C100 1.542301
C89 H90 1.111679
C89 C94 1.539199
C94 H96 1.111501
C94 H95 1.111954
C97 H99 1.110582
C97 H98 1.109160
C100 H102 1.106615
C100 H101 1.109095

Solvation input

CPCM Dielectric -0.01612423Eh

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 -2495.36020635 Eh
Nuclear Repulsion 8014.72010087 Eh
Electronic Energy -10510.08030721 Eh
One Electron Energy -19435.00848319 Eh
Two Electron Energy 8924.92817598 Eh
Potential Energy -4902.54549504 Eh
Kinetic Energy 2407.18528870 Eh
Virial Ratio 2.03662988
MP2 Energy -2499.46008693 Eh
Dispersion correction -0.104427436 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 80.78765 -79.28839 1.49926
y -17.47911 19.16237 1.68326
z 43.98692 -43.85605 0.13087
μ [Debye] 5.73921

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.36020635 Eh
CPCM Dielectric -0.01612423 Eh
Nuclear Repulsion 8014.72010087 Eh
MP2 Energy -2499.46008693 Eh
Dispersion correction -0.104427436 Eh

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