GENERAL INFO

Title: /3e-pcy3/3e-pcy3-91-hc2/3e-pcy3-91-hc2-orcasp 3e-pcy3-91-hc2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4792
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C38H50BO3PPd
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 C21 2.300558
Pd1 C2 1.983136
Pd1 O19 2.181075
Pd1 P43 2.267497
C2 C4 1.429636
C2 C3 1.390341
C3 H14 1.100575
C3 C7 1.427781
C4 C5 1.387768
C4 H12 1.101569
C5 H13 1.102132
C5 C6 1.425804
C6 C11 1.424819
C6 C7 1.442366
C7 C8 1.425705
C8 C9 1.387509
C8 H17 1.101457
C9 H18 1.100911
C9 C10 1.421344
C10 H15 1.100657
C10 C11 1.388103
C11 H16 1.101733
O19 H42 0.977819
O19 B20 1.580872
B20 O40 1.436439
B20 C21 1.657694
B20 O38 1.454041
C21 C22 1.407256
C21 C36 1.447199
C22 H35 1.102712
C22 C23 1.431486
C23 C32 1.440241
C23 C24 1.421724
C24 H31 1.100644
C24 C25 1.389169
C25 C26 1.418247
C25 H30 1.100257
C26 H27 1.100372
C26 C28 1.389121
C28 C32 1.422682
C28 H29 1.101528
C32 C33 1.431243
C33 H34 1.102355
C33 C36 1.383385
C36 H37 1.103315
O38 H39 0.972541
O40 H41 0.970871
P43 C61 1.865234
P43 C44 1.873280
P43 C78 1.869857
C44 C45 1.540113
C44 H57 1.113494
C44 C58 1.541879
C45 H56 1.111474
C45 C46 1.535582
C45 H55 1.109578
C46 H47 1.109990
C46 H48 1.113869
C46 C49 1.532604
C49 H51 1.113345
C49 C52 1.532377
C49 H50 1.110060
C52 C58 1.533406
C52 H54 1.110171
C52 H53 1.113633
C58 H60 1.109912
C58 H59 1.113378
C61 H74 1.113857
C61 C62 1.538304
C61 C75 1.542003
C62 C63 1.536749
C62 H72 1.110180
C62 H73 1.111546
C63 H65 1.110215
C63 H64 1.113272
C63 C66 1.533966
C66 H68 1.113631
C66 H67 1.109987
C66 C69 1.534202
C69 H70 1.113627
C69 C75 1.534900
C69 H71 1.109666
C75 H77 1.111168
C75 H76 1.110061
C78 C79 1.539502
C78 C92 1.539701
C78 H91 1.112961
C79 H80 1.108611
C79 H81 1.111277
C79 C82 1.538126
C82 H84 1.113008
C82 H83 1.110284
C82 C85 1.533729
C85 H86 1.113762
C85 H90 1.110055
C85 C87 1.533534
C87 H88 1.112791
C87 C92 1.533938
C87 H89 1.110141
C92 H93 1.112201
C92 H94 1.107240

Solvation input

CPCM Dielectric -0.01782744Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2192.07147190 Eh
Nuclear Repulsion 6540.26470446 Eh
Electronic Energy -8732.33617635 Eh
One Electron Energy -16074.58411489 Eh
Two Electron Energy 7342.24793854 Eh
Potential Energy -4297.03773024 Eh
Kinetic Energy 2104.96625835 Eh
Virial Ratio 2.04138081
MP2 Energy -2195.68091396 Eh
Dispersion correction -0.091444102 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.64483 -22.32787 1.31696
y 83.17048 -80.64977 2.52071
z 62.66121 -61.23245 1.42876
μ [Debye] 8.08983

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2192.0714719 Eh
CPCM Dielectric -0.01782744 Eh
Nuclear Repulsion 6540.26470446 Eh
MP2 Energy -2195.68091396 Eh
Dispersion correction -0.091444102 Eh

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