GENERAL INFO

Title: /3o-davephos/3o-davephos-15-t2/3o-davephos-15-t2-orcasp 3o-davephos-15-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4124
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H47BNO4PPd
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 C9 2.017188
Pd1 O2 1.984940
Pd1 O4 2.187768
Pd1 P28 2.436699
O2 H3 0.977753
O4 B7 1.394510
O4 H6 0.986333
O5 B7 1.360851
O5 H26 0.987427
B7 O8 1.372013
O8 H27 0.973794
C9 C11 1.432516
C9 C10 1.398127
C10 C14 1.430398
C10 H21 1.103211
C11 C12 1.386566
C11 H19 1.100453
C12 H20 1.102580
C12 C13 1.426793
C13 C18 1.425004
C13 C14 1.442184
C14 C15 1.425874
C15 H24 1.101607
C15 C16 1.387706
C16 H25 1.100868
C16 C17 1.421180
C17 H22 1.100708
C17 C18 1.387883
C18 H23 1.101696
P28 C29 1.875898
P28 C46 1.882353
P28 C63 1.860660
C29 C43 1.536634
C29 C30 1.538078
C29 H42 1.114143
C30 C31 1.533757
C30 H41 1.113307
C30 H40 1.105899
C31 C34 1.533682
C31 H33 1.112185
C31 H32 1.110931
C34 H36 1.114058
C34 C37 1.534192
C34 H35 1.110513
C37 H38 1.112884
C37 H39 1.110672
C37 C43 1.537980
C43 H44 1.112280
C43 H45 1.109009
C46 C60 1.540313
C46 H59 1.113642
C46 C47 1.539917
C47 H58 1.109415
C47 C48 1.534652
C47 H57 1.109015
C48 H49 1.110358
C48 H50 1.113673
C48 C51 1.533291
C51 C54 1.533505
C51 H52 1.110286
C51 H53 1.113110
C54 C60 1.534541
C54 H55 1.113823
C54 H56 1.110062
C60 H61 1.112096
C60 H62 1.110005
C63 C72 1.420562
C63 C64 1.412694
C64 C65 1.400974
C64 H71 1.098751
C65 C67 1.402438
C65 H66 1.100528
C67 C69 1.399756
C67 H68 1.100545
C69 C72 1.415064
C69 H70 1.100937
C72 C73 1.492262
C73 C82 1.433503
C73 C74 1.410454
C74 C76 1.406280
C74 H75 1.101257
C76 C78 1.405366
C76 H77 1.099577
C78 H79 1.100660
C78 C80 1.398465
C80 C82 1.421663
C80 H81 1.096914
C82 N83 1.399246
N83 C84 1.453300
N83 C88 1.456609
C84 H85 1.118055
C84 H86 1.107516
C84 H87 1.107627
C88 H89 1.102538
C88 H90 1.117588
C88 H91 1.109120

Solvation input

CPCM Dielectric -0.01579186Eh

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 -2243.97015666 Eh
Nuclear Repulsion 6502.77594198 Eh
Electronic Energy -8746.74609864 Eh
One Electron Energy -16073.77216884 Eh
Two Electron Energy 7327.02607020 Eh
Potential Energy -4400.73204585 Eh
Kinetic Energy 2156.76188919 Eh
Virial Ratio 2.04043481
MP2 Energy -2247.60637018 Eh
Dispersion correction -0.087871935 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -73.71786 71.74347 -1.97439
y -5.47919 5.95051 0.47132
z 5.47388 -6.81468 -1.34080
μ [Debye] 6.18347

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2243.97015666 Eh
CPCM Dielectric -0.01579186 Eh
Nuclear Repulsion 6502.77594198 Eh
MP2 Energy -2247.60637018 Eh
Dispersion correction -0.087871935 Eh

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