GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-18-t3-boh3 3q-adjohnphos-18-t3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/730
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 O4 2.204581
Pd1 C12 2.006214
Pd1 O2 2.002109
Pd1 P31 2.468238
O2 H3 0.977033
O4 H6 0.985269
O4 H5 1.004735
O7 B9 1.391413
O7 H8 0.984480
B9 O10 1.371533
B9 O11 1.370514
O10 H29 0.972813
O11 H30 0.977770
C12 C13 1.398822
C12 C14 1.435634
C13 H24 1.101377
C13 C17 1.432541
C14 H22 1.101585
C14 C15 1.386583
C15 C16 1.429675
C15 H23 1.102020
C16 C21 1.427550
C16 C17 1.444606
C17 C18 1.426395
C18 H27 1.101499
C18 C19 1.387604
C19 C20 1.421215
C19 H28 1.100622
C20 C21 1.387960
C20 H25 1.100313
C21 H26 1.101383
P31 C32 1.866980
P31 C53 1.929169
P31 C78 1.912312
C32 C33 1.427259
C32 C51 1.415958
C33 C45 1.416993
C33 C34 1.490782
C34 C35 1.417583
C34 C43 1.412482
C35 H36 1.101608
C35 C37 1.404751
C37 H38 1.099717
C37 C39 1.403336
C39 H40 1.100393
C39 C41 1.402488
C41 H42 1.100259
C41 C43 1.403415
C43 H44 1.095978
C45 C47 1.397471
C45 H46 1.100370
C47 C49 1.401334
C47 H48 1.100516
C49 H50 1.100456
C49 C51 1.399522
C51 H52 1.095773
C53 C72 1.547353
C53 C54 1.551948
C53 C75 1.555380
C54 H55 1.109179
C54 C57 1.542167
C54 H56 1.108498
C57 H58 1.111041
C57 C59 1.539393
C57 C69 1.539563
C59 H68 1.111475
C59 H60 1.111722
C59 C61 1.539791
C61 C72 1.545948
C61 H62 1.111228
C61 C63 1.538952
C63 C64 1.538901
C63 H66 1.111445
C63 H67 1.111548
C64 C75 1.540164
C64 H65 1.111126
C64 C69 1.539088
C69 H70 1.111002
C69 H71 1.111608
C72 H73 1.108226
C72 H74 1.108380
C75 H76 1.112209
C75 H77 1.108350
C78 C100 1.546427
C78 C97 1.551214
C78 C79 1.553002
C79 H81 1.112501
C79 C82 1.541663
C79 H80 1.108819
C82 H83 1.111155
C82 C94 1.538266
C82 C84 1.540134
C84 H93 1.111808
C84 C86 1.539956
C84 H85 1.109636
C86 C97 1.541743
C86 H87 1.111126
C86 C88 1.539056
C88 H91 1.112070
C88 C89 1.539698
C88 H92 1.111745
C89 C100 1.546907
C89 H90 1.111472
C89 C94 1.539038
C94 H96 1.111730
C94 H95 1.111726
C97 H99 1.109813
C97 H98 1.110176
C100 H102 1.107772
C100 H101 1.108830

Solvation input

CPCM Dielectric -0.01572384Eh

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 -2495.38520399 Eh
Nuclear Repulsion 7866.74328293 Eh
Electronic Energy -10362.12848692 Eh
One Electron Energy -19138.60604801 Eh
Two Electron Energy 8776.47756110 Eh
Potential Energy -4902.60697568 Eh
Kinetic Energy 2407.22177168 Eh
Virial Ratio 2.03662456
MP2 Energy -2499.48113571 Eh
Dispersion correction -0.102697863 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 80.90517 -80.24311 0.66206
y -3.52775 4.67965 1.15190
z 12.46797 -12.27084 0.19713
μ [Debye] 3.41402

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.38520399 Eh
CPCM Dielectric -0.01572384 Eh
Nuclear Repulsion 7866.74328293 Eh
MP2 Energy -2499.48113571 Eh
Dispersion correction -0.102697863 Eh

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