GENERAL INFO

Title: /3z-adjohnphos/3z-adjohnphos-13-t1/3z-adjohnphos-13-t1-orcasp 3z-adjohnphos-13-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3260
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H50BO4PPd
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 2.094288
Pd1 O2 1.995172
Pd1 C9 2.337083
Pd1 P28 2.359816
O2 H3 0.979047
O4 H6 0.982255
O4 B7 1.573824
O5 H26 0.971985
O5 B7 1.452780
B7 O8 1.440784
B7 C9 1.644095
O8 H27 0.973478
C9 C11 1.440660
C9 C10 1.417608
C10 C14 1.442010
C10 H21 1.102094
C11 H19 1.100422
C11 C12 1.379195
C12 C13 1.436457
C12 H20 1.102220
C13 C18 1.422812
C13 C14 1.440959
C14 C15 1.420516
C15 C16 1.391622
C15 H24 1.101123
C16 H25 1.100468
C16 C17 1.417002
C17 H22 1.100464
C17 C18 1.390812
C18 H23 1.101377
P28 C50 1.931337
P28 C29 1.851236
P28 C75 1.913811
C29 C38 1.424890
C29 C30 1.414111
C30 H31 1.097539
C30 C32 1.400384
C32 H33 1.100331
C32 C34 1.401266
C34 C36 1.399835
C34 H35 1.100499
C36 C38 1.413021
C36 H37 1.100530
C38 C39 1.496137
C39 C40 1.413867
C39 C48 1.409520
C40 H41 1.098976
C40 C42 1.405480
C42 H43 1.099978
C42 C44 1.404026
C44 C45 1.405204
C44 H47 1.100226
C45 H46 1.100580
C45 C48 1.405227
C48 H49 1.099811
C50 C51 1.553274
C50 C72 1.549180
C50 C69 1.555293
C51 H52 1.107308
C51 H53 1.108278
C51 C54 1.541967
C54 H55 1.110952
C54 C66 1.538795
C54 C56 1.540151
C56 H65 1.111750
C56 H57 1.110390
C56 C58 1.539348
C58 C69 1.539607
C58 H59 1.111370
C58 C60 1.537530
C60 H64 1.111499
C60 H63 1.111586
C60 C61 1.538655
C61 C72 1.546802
C61 H62 1.111300
C61 C66 1.539001
C66 H67 1.111882
C66 H68 1.111560
C69 H70 1.104849
C69 H71 1.109553
C72 H73 1.109165
C72 H74 1.108131
C75 C94 1.549934
C75 C76 1.550238
C75 C97 1.548316
C76 C79 1.541319
C76 H77 1.110055
C76 H78 1.102919
C79 C81 1.537202
C79 H80 1.111299
C79 C91 1.540105
C81 H82 1.111497
C81 H90 1.111642
C81 C83 1.537795
C83 C94 1.547906
C83 H84 1.111271
C83 C85 1.540581
C85 H88 1.111851
C85 H89 1.111489
C85 C86 1.539261
C86 C91 1.539904
C86 C97 1.541506
C86 H87 1.110626
C91 H93 1.111453
C91 H92 1.110026
C94 H96 1.103353
C94 H95 1.109694
C97 H99 1.110196
C97 H98 1.109465

Solvation input

CPCM Dielectric -0.01552489Eh

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 -2419.09786433 Eh
Nuclear Repulsion 7890.27325592 Eh
Electronic Energy -10309.37112025 Eh
One Electron Energy -19081.31342976 Eh
Two Electron Energy 8771.94230951 Eh
Potential Energy -4750.27235745 Eh
Kinetic Energy 2331.17449312 Eh
Virial Ratio 2.03771634
MP2 Energy -2423.08074513 Eh
Dispersion correction -0.105141696 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 69.82807 -68.32661 1.50146
y 40.32725 -40.18759 0.13966
z 83.13731 -82.97992 0.15739
μ [Debye] 3.85371

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2419.09786433 Eh
CPCM Dielectric -0.01552489 Eh
Nuclear Repulsion 7890.27325592 Eh
MP2 Energy -2423.08074513 Eh
Dispersion correction -0.105141696 Eh

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