GENERAL INFO

Title: /3e-pcy3/3e-pcy3-89-hc1/3e-pcy3-89-hc1-orcasp 3e-pcy3-89-hc1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4796
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 O19 2.220452
Pd1 P43 2.248540
Pd1 O38 2.176997
Pd1 C2 1.976621
C2 C3 1.394282
C2 C4 1.428114
C3 H14 1.100874
C3 C7 1.425709
C4 C5 1.389544
C4 H12 1.100283
C5 H13 1.102158
C5 C6 1.425228
C6 C11 1.425805
C6 C7 1.443153
C7 C8 1.427473
C8 H17 1.101776
C8 C9 1.386845
C9 H18 1.100773
C9 C10 1.422346
C10 C11 1.387346
C10 H15 1.100618
C11 H16 1.101663
O19 H42 0.976720
O19 B20 1.535639
B20 O40 1.432759
B20 C21 1.619261
B20 O38 1.547024
C21 C36 1.432262
C21 C22 1.394123
C22 C23 1.426085
C22 H35 1.102087
C23 C32 1.443376
C23 C24 1.426915
C24 C25 1.387820
C24 H31 1.102171
C25 C26 1.421920
C25 H30 1.100738
C26 C28 1.388225
C26 H27 1.100701
C28 C32 1.425770
C28 H29 1.101725
C32 C33 1.426837
C33 C36 1.386856
C33 H34 1.102473
C36 H37 1.102133
O38 H39 0.976388
O40 H41 0.970478
P43 C78 1.859695
P43 C61 1.875713
P43 C44 1.870514
C44 C45 1.542103
C44 C58 1.540731
C44 H57 1.113938
C45 C46 1.532911
C45 H56 1.109091
C45 H55 1.109437
C46 H47 1.108840
C46 H48 1.114287
C46 C49 1.532011
C49 H50 1.110178
C49 H51 1.113017
C49 C52 1.532966
C52 H53 1.114187
C52 H54 1.110058
C52 C58 1.536082
C58 H59 1.107213
C58 H60 1.109619
C61 C75 1.539131
C61 H74 1.113689
C61 C62 1.538961
C62 C63 1.537937
C62 H73 1.111916
C62 H72 1.108101
C63 H64 1.113150
C63 C66 1.533624
C63 H65 1.110298
C66 H67 1.110149
C66 C69 1.533552
C66 H68 1.113767
C69 H70 1.112412
C69 H71 1.110314
C69 C75 1.534041
C75 H77 1.108211
C75 H76 1.112513
C78 C79 1.538653
C78 C92 1.539993
C78 H91 1.114426
C79 H81 1.112008
C79 H80 1.109639
C79 C82 1.536772
C82 H83 1.110202
C82 H84 1.113205
C82 C85 1.534253
C85 H86 1.113567
C85 H90 1.110025
C85 C87 1.535030
C87 H88 1.113586
C87 C92 1.534490
C87 H89 1.110017
C92 H93 1.109600
C92 H94 1.110740

Solvation input

CPCM Dielectric -0.01670093Eh

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 -2192.08209614 Eh
Nuclear Repulsion 6484.40903016 Eh
Electronic Energy -8676.49112630 Eh
One Electron Energy -15962.88892041 Eh
Two Electron Energy 7286.39779411 Eh
Potential Energy -4297.01668722 Eh
Kinetic Energy 2104.93459108 Eh
Virial Ratio 2.04140153
MP2 Energy -2195.68310849 Eh
Dispersion correction -0.089673545 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.76667 14.03672 1.27005
y -105.68065 103.00112 -2.67953
z 86.73109 -87.05242 -0.32133
μ [Debye] 7.58128

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2192.08209614 Eh
CPCM Dielectric -0.01670093 Eh
Nuclear Repulsion 6484.40903016 Eh
MP2 Energy -2195.68310849 Eh
Dispersion correction -0.089673545 Eh

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