GENERAL INFO

Title: /3o-davephos/3o-davephos-24-t5/3o-davephos-24-t5-orcasp 3o-davephos-24-t5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4106
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H49BNO5PPd
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 O27 2.001317
Pd1 C10 2.023591
Pd1 O2 2.156968
Pd1 P31 2.431161
O2 H3 0.984248
O2 B4 1.434437
B4 O6 1.414032
B4 O7 1.819949
B4 O5 1.409009
O5 H30 0.971000
O6 H29 0.971163
O7 H9 0.978755
O7 H8 1.000298
C10 C12 1.436439
C10 C11 1.399595
C11 C15 1.428358
C11 H22 1.101408
C12 H20 1.101310
C12 C13 1.389065
C13 H21 1.102385
C13 C14 1.426008
C14 C15 1.443407
C14 C19 1.425727
C15 C16 1.427327
C16 H25 1.102078
C16 C17 1.387154
C17 H26 1.100840
C17 C18 1.422184
C18 C19 1.387551
C18 H23 1.100635
C19 H24 1.101588
O27 H28 0.977079
P31 C32 1.874941
P31 C66 1.860776
P31 C49 1.890777
C32 H45 1.113553
C32 C46 1.540089
C32 C33 1.542415
C33 H43 1.110715
C33 H44 1.110984
C33 C34 1.534984
C34 H36 1.114501
C34 H35 1.110637
C34 C37 1.533473
C37 H38 1.110808
C37 C40 1.533911
C37 H39 1.112398
C40 H41 1.114907
C40 C46 1.534709
C40 H42 1.110695
C46 H47 1.109438
C46 H48 1.109500
C49 C63 1.537904
C49 C50 1.537636
C49 H62 1.112758
C50 H60 1.108173
C50 C51 1.537845
C50 H61 1.112837
C51 C54 1.532829
C51 H52 1.110710
C51 H53 1.113113
C54 H56 1.113724
C54 C57 1.532040
C54 H55 1.110674
C57 H59 1.110993
C57 H58 1.112173
C57 C63 1.534328
C63 H65 1.103719
C63 H64 1.113579
C66 C75 1.423302
C66 C67 1.413752
C67 H74 1.099513
C67 C68 1.400976
C68 H69 1.100570
C68 C70 1.402430
C70 H71 1.100688
C70 C72 1.400090
C72 C75 1.412806
C72 H73 1.100472
C75 C76 1.500524
C76 C85 1.441018
C76 C77 1.407153
C77 C79 1.405612
C77 H78 1.098659
C79 H80 1.099137
C79 C81 1.403857
C81 C83 1.396626
C81 H82 1.101311
C83 C85 1.429624
C83 H84 1.095422
C85 N86 1.388377
N86 C87 1.452129
N86 C91 1.463548
C87 H88 1.106187
C87 H89 1.117272
C87 H90 1.108500
C91 H93 1.107398
C91 H94 1.115583
C91 H92 1.101065

Solvation input

CPCM Dielectric -0.01615213Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2320.20386617 Eh
Nuclear Repulsion 6841.14049789 Eh
Electronic Energy -9161.34436406 Eh
One Electron Energy -16856.48542378 Eh
Two Electron Energy 7695.14105972 Eh
Potential Energy -4552.98407109 Eh
Kinetic Energy 2232.78020492 Eh
Virial Ratio 2.03915462
MP2 Energy -2323.96353281 Eh
Dispersion correction -0.089699073 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 50.39646 -49.93220 0.46426
y 30.18615 -30.73843 -0.55229
z 28.77399 -27.47555 1.29844
μ [Debye] 3.77566

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2320.20386617 Eh
CPCM Dielectric -0.01615213 Eh
Nuclear Repulsion 6841.14049789 Eh
MP2 Energy -2323.96353281 Eh
Dispersion correction -0.089699073 Eh

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