GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee05-ec2/3m-cyjohnphos-6omee05-ec2-orcasp 3m_cyjohnphos_6omee05_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5402
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H54BO5PPd
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 O25 2.182223
Pd1 O2 2.151391
Pd1 C83 1.991468
Pd1 P27 2.233324
O2 B4 1.528154
O2 H3 0.974998
B4 O20 1.438041
B4 O25 1.530634
B4 O10 1.449216
H5 C6 1.109084
C6 C12 1.528657
C6 H7 1.108744
C6 H8 1.106093
H9 C11 1.107771
O10 C12 1.433543
C11 C12 1.537729
C11 H15 1.107092
C11 H13 1.108424
C12 C18 1.584751
H14 C17 1.107716
H16 C17 1.107362
C17 H22 1.108498
C17 C18 1.538731
C18 O20 1.433047
C18 C21 1.528270
H19 C21 1.105794
C21 H23 1.108401
C21 H24 1.109130
O25 H26 0.977283
P27 C34 1.853476
P27 C75 1.863561
P27 C58 1.870384
H28 C29 1.099979
C29 C32 1.400891
C29 C31 1.400848
H30 C31 1.097429
C31 C34 1.411951
C32 C35 1.400771
C32 H33 1.100430
C34 C36 1.425897
C35 C36 1.411505
C35 H37 1.100661
C36 C38 1.493777
C38 C39 1.411563
C38 C45 1.411480
C39 C41 1.403110
C39 H40 1.100893
C41 C46 1.404917
C41 H48 1.100777
H42 C44 1.102556
H43 C45 1.101966
C44 C46 1.405138
C44 C45 1.405464
C46 H47 1.100804
H49 C52 1.109915
H50 C53 1.108598
H51 C53 1.111672
C52 C55 1.533971
C52 H54 1.113245
C52 C53 1.535249
C53 C58 1.540060
C55 H57 1.110245
C55 H56 1.113797
C55 C60 1.534278
C58 C61 1.538304
C58 H59 1.111665
C60 C61 1.536601
C60 H64 1.110443
C60 H63 1.112625
C61 H62 1.110043
C61 H65 1.108672
H66 C69 1.110216
H67 C70 1.108816
H68 C70 1.111335
C69 C70 1.536988
C69 C72 1.534804
C69 H71 1.113477
C70 C75 1.537991
C72 H74 1.110107
C72 H73 1.113524
C72 C77 1.534997
C75 H76 1.114216
C75 C78 1.542164
C77 H81 1.110028
C77 H80 1.113249
C77 C78 1.534097
C78 H79 1.109856
C78 H82 1.108916
C83 C85 1.432457
C83 C84 1.391602
C84 H95 1.101423
C84 C88 1.427107
C85 H93 1.101226
C85 C86 1.388166
C86 C87 1.428171
C86 H94 1.101901
C87 C92 1.418663
C87 C88 1.443496
C88 C89 1.422686
C89 C90 1.388766
C89 H97 1.101385
C90 C91 1.426725
C90 H98 1.098293
C91 O99 1.365645
C91 C92 1.395456
C92 H96 1.100156
O99 C100 1.412499
C100 H102 1.106182
C100 H103 1.113787
C100 H101 1.114043

Solvation input

CPCM Dielectric -0.01893870Eh

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 -2458.56723990 Eh
Nuclear Repulsion 7542.60477653 Eh
Electronic Energy -10001.17201643 Eh
One Electron Energy -18439.85259526 Eh
Two Electron Energy 8438.68057883 Eh
Potential Energy -4828.95434511 Eh
Kinetic Energy 2370.38710521 Eh
Virial Ratio 2.03720073
MP2 Energy -2462.59998449 Eh
Dispersion correction -0.095629495 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.23618 21.38130 -1.85488
y 60.19167 -57.55039 2.64128
z -5.79467 5.59558 -0.19909
μ [Debye] 8.21932

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2458.5672399 Eh
CPCM Dielectric -0.0189387 Eh
Nuclear Repulsion 7542.60477653 Eh
MP2 Energy -2462.59998449 Eh
Dispersion correction -0.095629495 Eh

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