GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-39-t2-lig 9e-pcbu3-39-t2-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/430
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C34H53BO4P2Pd
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 2.176406
Pd1 C9 2.024274
Pd1 O2 1.985861
Pd1 P28 2.417389
O2 H3 0.978164
O4 H6 1.037631
O4 B7 1.381663
O5 H26 0.988510
O5 B7 1.372739
B7 O8 1.377360
O8 H27 0.973664
C9 C10 1.395084
C9 C11 1.432351
C10 C14 1.429236
C10 H21 1.102606
C11 C12 1.388620
C11 H19 1.101101
C12 C13 1.425610
C12 H20 1.102476
C13 C18 1.425206
C13 C14 1.442817
C14 C15 1.426547
C15 C16 1.387584
C15 H24 1.101711
C16 H25 1.100907
C16 C17 1.421810
C17 H22 1.100686
C17 C18 1.387670
C18 H23 1.101725
P28 C40 1.854267
P28 C29 1.856658
P28 C51 1.857092
C29 H36 1.111558
C29 C30 1.562224
C29 C37 1.559516
C30 C32 1.550021
C30 H35 1.107524
C30 H31 1.108411
C32 H33 1.107958
C32 H34 1.109734
C32 C37 1.549383
C37 H39 1.108545
C37 H38 1.108740
C40 H47 1.112584
C40 C41 1.556073
C40 C48 1.555286
C41 H42 1.108257
C41 H43 1.109622
C41 C44 1.550804
C44 C48 1.549774
C44 H46 1.108965
C44 H45 1.109392
C48 H50 1.107598
C48 H49 1.108660
C51 H61 1.111252
C51 C58 1.557186
C51 C52 1.556279
C52 H57 1.107815
C52 H53 1.105939
C52 C54 1.551470
C54 H55 1.108598
C54 H56 1.108337
C54 C58 1.551896
C58 H60 1.107859
C58 H59 1.107444
P62 C74 1.859834
P62 C63 1.854323
P62 C85 1.852150
C63 H70 1.112044
C63 C71 1.557973
C63 C64 1.556041
C64 H65 1.108171
C64 H69 1.108009
C64 C66 1.550221
C66 C71 1.551082
C66 H67 1.108839
C66 H68 1.108716
C71 H73 1.109391
C71 H72 1.108169
C74 C82 1.559719
C74 H81 1.111526
C74 C75 1.560734
C75 C78 1.549279
C75 H76 1.108963
C75 H77 1.109352
C78 H79 1.108076
C78 H80 1.112388
C78 C82 1.547548
C82 H83 1.108965
C82 H84 1.106732
C85 C86 1.558925
C85 H95 1.111875
C85 C92 1.555780
C86 H91 1.108472
C86 C88 1.551409
C86 H87 1.109343
C88 C92 1.548015
C88 H90 1.108860
C88 H89 1.108429
C92 H93 1.106847
C92 H94 1.107416

Solvation input

CPCM Dielectric -0.01382354Eh

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 -2457.81775136 Eh
Nuclear Repulsion 6547.55294570 Eh
Electronic Energy -9005.37069706 Eh
One Electron Energy -16464.74154120 Eh
Two Electron Energy 7459.37084414 Eh
Potential Energy -4828.63492486 Eh
Kinetic Energy 2370.81717350 Eh
Virial Ratio 2.03669645
MP2 Energy -2461.3545292 Eh
Dispersion correction -0.086042499 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.21681 -8.90938 -1.69257
y 108.17217 -106.13645 2.03571
z -39.84628 38.56057 -1.28571
μ [Debye] 7.48082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2457.81775136 Eh
CPCM Dielectric -0.01382354 Eh
Nuclear Repulsion 6547.5529457 Eh
MP2 Energy -2461.3545292 Eh
Dispersion correction -0.086042499 Eh

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