GENERAL INFO

Title: /3e-pcy3/3e-pcy3-92-ts-hc2-hc3/3e-pcy3-92-ts-hc2-hc3-orcasp 3e-pcy3-92-ts-hc2-hc3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4790
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 2.195592
Pd1 P43 2.308949
Pd1 C2 1.987720
Pd1 C21 2.140823
C2 C3 1.394463
C2 C4 1.428929
C3 H14 1.101427
C3 C7 1.426151
C4 H12 1.100339
C4 C5 1.388968
C5 H13 1.102320
C5 C6 1.424936
C6 C11 1.425517
C6 C7 1.443096
C7 C8 1.427375
C8 H17 1.101748
C8 C9 1.387121
C9 C10 1.422111
C9 H18 1.100902
C10 H15 1.100652
C10 C11 1.387477
C11 H16 1.101779
O19 B20 1.486298
O19 H42 0.976774
B20 O38 1.408315
B20 O40 1.403062
C21 C36 1.438874
C21 C22 1.398490
C22 H35 1.103051
C22 C23 1.423505
C23 C32 1.443633
C23 C24 1.426216
C24 H31 1.101463
C24 C25 1.387146
C25 H30 1.100724
C25 C26 1.421201
C26 C28 1.388577
C26 H27 1.100784
C28 C32 1.423680
C28 H29 1.101570
C32 C33 1.428566
C33 C36 1.384374
C33 H34 1.102395
C36 H37 1.104170
O38 H39 0.973169
O40 H41 0.971807
P43 C61 1.883782
P43 C78 1.863610
P43 C44 1.873320
C44 H57 1.113208
C44 C58 1.541621
C44 C45 1.542552
C45 C46 1.534017
C45 H56 1.111365
C45 H55 1.111043
C46 H47 1.110266
C46 H48 1.113901
C46 C49 1.532826
C49 H50 1.110132
C49 H51 1.112920
C49 C52 1.532653
C52 C58 1.535457
C52 H54 1.109832
C52 H53 1.114215
C58 H59 1.107616
C58 H60 1.108958
C61 H74 1.114743
C61 C75 1.541313
C61 C62 1.539283
C62 C63 1.537779
C62 H73 1.111487
C62 H72 1.108490
C63 H65 1.110192
C63 H64 1.113175
C63 C66 1.533526
C66 C69 1.533647
C66 H67 1.109950
C66 H68 1.113503
C69 H70 1.113564
C69 H71 1.109982
C69 C75 1.534555
C75 H76 1.111498
C75 H77 1.111579
C78 C79 1.537963
C78 C92 1.541147
C78 H91 1.114753
C79 H80 1.109808
C79 H81 1.112383
C79 C82 1.537249
C82 H84 1.113245
C82 C85 1.534627
C82 H83 1.110364
C85 H86 1.113708
C85 H90 1.110137
C85 C87 1.535082
C87 C92 1.534549
C87 H88 1.113566
C87 H89 1.110007
C92 H93 1.109507
C92 H94 1.110684

Solvation input

CPCM Dielectric -0.01855009Eh

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 -2192.05511618 Eh
Nuclear Repulsion 6368.53248968 Eh
Electronic Energy -8560.58760585 Eh
One Electron Energy -15731.46912209 Eh
Two Electron Energy 7170.88151624 Eh
Potential Energy -4296.91214651 Eh
Kinetic Energy 2104.85703034 Eh
Virial Ratio 2.04142708
MP2 Energy -2195.6593541 Eh
Dispersion correction -0.087488193 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.70078 21.00618 1.30540
y -96.38634 93.98604 -2.40030
z -1.47585 2.34812 0.87227
μ [Debye] 7.29030

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2192.05511618 Eh
CPCM Dielectric -0.01855009 Eh
Nuclear Repulsion 6368.53248968 Eh
MP2 Energy -2195.6593541 Eh
Dispersion correction -0.087488193 Eh

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