GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-06-c2-h2o 3n-tbuxphos-06-c2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/891
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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 2.303434
Pd1 O7 2.248647
Pd1 C12 1.970714
Pd1 O2 2.159325
O2 H3 0.978188
O2 B4 1.523526
B4 O5 1.437802
B4 O6 1.458556
B4 O7 1.524268
O5 H29 0.971771
O6 H30 0.973156
O7 H8 0.975080
O9 H11 0.976924
O9 H10 0.990824
C12 C14 1.428981
C12 C13 1.388748
C13 C17 1.428746
C13 H24 1.097888
C14 C15 1.388738
C14 H22 1.100150
C15 H23 1.101960
C15 C16 1.425144
C16 C21 1.425311
C16 C17 1.442399
C17 C18 1.427025
C18 H27 1.100854
C18 C19 1.387500
C19 H28 1.100823
C19 C20 1.421424
C20 C21 1.387632
C20 H25 1.100569
C21 H26 1.101585
P31 C45 1.932108
P31 C32 1.946059
P31 C58 1.875275
C32 C33 1.541183
C32 C37 1.539775
C32 C41 1.544648
C33 H35 1.107139
C33 H36 1.110815
C33 H34 1.106389
C37 H39 1.105864
C37 H38 1.105833
C37 H40 1.110834
C41 H43 1.110974
C41 H44 1.108001
C41 H42 1.106565
C45 C46 1.536336
C45 C50 1.537356
C45 C54 1.538955
C46 H49 1.107343
C46 H48 1.110400
C46 H47 1.103437
C50 H52 1.110399
C50 H51 1.103047
C50 H53 1.107031
C54 H55 1.110715
C54 H56 1.105631
C54 H57 1.104234
C58 C59 1.427441
C58 C104 1.416393
C59 C98 1.416299
C59 C60 1.500809
C60 C87 1.427371
C60 C61 1.423573
C61 C77 1.529790
C61 C62 1.406852
C62 C63 1.406452
C62 H76 1.102488
C63 C74 1.405303
C63 C64 1.526104
C64 H69 1.113933
C64 C65 1.541607
C64 C70 1.533002
C65 H66 1.109208
C65 H68 1.110916
C65 H67 1.107438
C70 H73 1.109674
C70 H72 1.108601
C70 H71 1.108491
C74 H75 1.095301
C74 C87 1.406565
C77 C83 1.542408
C77 C78 1.535391
C77 H82 1.109776
C78 H80 1.108965
C78 H79 1.104827
C78 H81 1.109426
C83 H84 1.109661
C83 H85 1.109712
C83 H86 1.107350
C87 C88 1.531903
C88 C89 1.544572
C88 H97 1.110182
C88 C93 1.533784
C89 H91 1.104642
C89 H90 1.109709
C89 H92 1.109608
C93 H96 1.102217
C93 H94 1.110082
C93 H95 1.109022
C98 C100 1.397597
C98 H99 1.099267
C100 H101 1.100393
C100 C102 1.399877
C102 H103 1.100282
C102 C104 1.398684
C104 H105 1.094210

Solvation input

CPCM Dielectric -0.01774378Eh

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 -2384.90951528 Eh
Nuclear Repulsion 7685.09372656 Eh
Electronic Energy -10070.00324184 Eh
One Electron Energy -18626.09596988 Eh
Two Electron Energy 8556.09272803 Eh
Potential Energy -4682.09412407 Eh
Kinetic Energy 2297.18460879 Eh
Virial Ratio 2.03818801
MP2 Energy -2388.86943668 Eh
Dispersion correction -0.103260078 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.67990 -6.63517 2.04472
y 42.50408 -42.47785 0.02623
z 88.01761 -85.98550 2.03211
μ [Debye] 7.32772

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2384.90951528 Eh
CPCM Dielectric -0.01774378 Eh
Nuclear Repulsion 7685.09372656 Eh
MP2 Energy -2388.86943668 Eh
Dispersion correction -0.103260078 Eh

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