GENERAL INFO

Title: /3o-davephos/3o-davephos-23-ts-c5-c6/3o-davephos-23-ts-c5-c6-orcasp 3o-davephos-23-ts-c5-c6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4108
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 P31 2.252227
Pd1 C10 2.181719
Pd1 O2 2.143444
Pd1 O27 2.019831
O2 H3 0.980755
O2 B4 1.528712
B4 O5 1.421543
B4 O7 1.556476
B4 O6 1.445412
O5 H29 0.971867
O6 H30 0.971760
O7 H9 0.984930
O7 H8 1.311405
H8 C10 1.373827
C10 C11 1.402559
C10 C12 1.435450
C11 C15 1.426153
C11 H22 1.102465
C12 C13 1.384058
C12 H20 1.101112
C13 C14 1.428477
C13 H21 1.101634
C14 C19 1.424424
C14 C15 1.444015
C15 C16 1.426737
C16 C17 1.387092
C16 H25 1.101416
C17 H26 1.100510
C17 C18 1.421744
C18 C19 1.388522
C18 H23 1.100682
C19 H24 1.101475
O27 H28 0.988074
P31 C49 1.879818
P31 C32 1.901303
P31 C66 1.847846
C32 C33 1.540145
C32 C46 1.541300
C32 H45 1.109646
C33 C34 1.535285
C33 H44 1.111335
C33 H43 1.107560
C34 H35 1.110340
C34 C37 1.531248
C34 H36 1.110888
C37 H39 1.113584
C37 H38 1.110215
C37 C40 1.531311
C40 H41 1.113325
C40 H42 1.110287
C40 C46 1.536605
C46 H47 1.112471
C46 H48 1.107000
C49 C63 1.542142
C49 H62 1.112426
C49 C50 1.538748
C50 H60 1.108974
C50 C51 1.535164
C50 H61 1.108883
C51 H53 1.114741
C51 H52 1.110319
C51 C54 1.533937
C54 C57 1.533475
C54 H55 1.110479
C54 H56 1.112748
C57 H59 1.110426
C57 H58 1.114085
C57 C63 1.534559
C63 H65 1.111155
C63 H64 1.112431
C66 C67 1.416688
C66 C75 1.421819
C67 H74 1.099785
C67 C68 1.397582
C68 H69 1.100268
C68 C70 1.404346
C70 C72 1.396257
C70 H71 1.100683
C72 H73 1.099787
C72 C75 1.417905
C75 C76 1.492686
C76 C77 1.406300
C76 C85 1.436733
C77 C79 1.404155
C77 H78 1.098111
C79 C81 1.404727
C79 H80 1.100613
C81 C83 1.396571
C81 H82 1.101003
C83 C85 1.420965
C83 H84 1.097599
C85 N86 1.389848
N86 C91 1.458499
N86 C87 1.447010
C87 H90 1.118251
C87 H89 1.108067
C87 H88 1.108682
C91 H92 1.113005
C91 H94 1.111978
C91 H93 1.108298

Solvation input

CPCM Dielectric -0.01810411Eh

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 -2320.17730700 Eh
Nuclear Repulsion 6951.86379409 Eh
Electronic Energy -9272.04110108 Eh
One Electron Energy -17076.31622236 Eh
Two Electron Energy 7804.27512128 Eh
Potential Energy -4552.90061871 Eh
Kinetic Energy 2232.72331171 Eh
Virial Ratio 2.03916920
MP2 Energy -2323.95039727 Eh
Dispersion correction -0.092039148 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.80867 -17.63298 1.17569
y 97.43554 -94.80776 2.62778
z -44.06730 42.85011 -1.21718
μ [Debye] 7.94449

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2320.177307 Eh
CPCM Dielectric -0.01810411 Eh
Nuclear Repulsion 6951.86379409 Eh
MP2 Energy -2323.95039727 Eh
Dispersion correction -0.092039148 Eh

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