GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee07-ts-ec2-ec3/3t-tbujohnphos-6omee07-ts-ec2-ec3-orcasp 3t_tbujohnphos_6omee07_ts_ec2_ec3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5250
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C37H52BO6PPd
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 P46 2.268824
Pd1 C35 1.972742
Pd1 O25 2.186259
O2 H3 0.971462
O2 B4 1.459033
B4 O20 1.479741
B4 O10 1.453397
B4 O25 1.536096
H5 C6 1.108599
C6 C12 1.529316
C6 H8 1.109256
C6 H7 1.105793
H9 C11 1.108030
O10 C12 1.429471
C11 H13 1.108642
C11 H15 1.108235
C11 C12 1.539337
C12 C18 1.585424
H14 C17 1.108165
H16 C17 1.108430
C17 C18 1.537887
C17 H22 1.105791
C18 O20 1.434025
C18 C21 1.528215
H19 C21 1.108786
C21 H23 1.108931
C21 H24 1.105669
O25 H26 0.976638
O27 H29 1.011979
O27 H28 0.976011
H30 C32 1.099059
H31 C33 1.101914
C32 C35 1.430777
C32 C33 1.387678
C33 C36 1.428121
H34 C37 1.100117
C35 C38 1.391415
C36 C39 1.443591
C36 C37 1.418474
C37 C40 1.395440
C38 C39 1.428750
C38 H41 1.100014
C39 C42 1.422604
C40 O94 1.365475
C40 C43 1.426582
C42 C43 1.388723
C42 H44 1.101708
C43 H45 1.098259
P46 C60 1.935224
P46 C47 1.961209
P46 C73 1.874331
C47 C52 1.539999
C47 C48 1.543453
C47 C56 1.540067
C48 H49 1.106489
C48 H50 1.107873
C48 H51 1.110816
C52 H54 1.105797
C52 H53 1.106110
C52 H55 1.110766
C56 H58 1.107741
C56 H59 1.106921
C56 H57 1.110740
C60 C69 1.539105
C60 C61 1.537227
C60 C65 1.538333
C61 H63 1.108089
C61 H62 1.105257
C61 H64 1.110537
C65 H68 1.110517
C65 H67 1.104730
C65 H66 1.106406
C69 H72 1.104038
C69 H71 1.110860
C69 H70 1.106214
C73 C74 1.416717
C73 C82 1.430015
C74 C76 1.397898
C74 H75 1.094242
C76 H77 1.100333
C76 C78 1.400360
C78 C79 1.395929
C78 H81 1.100436
C79 C82 1.420165
C79 H80 1.099762
C82 C83 1.494549
C83 C84 1.414619
C83 C92 1.410607
C84 H91 1.101061
C84 C85 1.400597
C85 H86 1.098987
C85 C87 1.400708
C87 H88 1.100642
C87 C89 1.402652
C89 H90 1.101045
C89 C92 1.401386
C92 H93 1.094711
O94 C95 1.412547
C95 H97 1.113923
C95 H96 1.113871
C95 H98 1.106175

Solvation input

CPCM Dielectric -0.01760118Eh

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 -2380.41628728 Eh
Nuclear Repulsion 7077.45780399 Eh
Electronic Energy -9457.87409127 Eh
One Electron Energy -17410.54202834 Eh
Two Electron Energy 7952.66793707 Eh
Potential Energy -4673.23498139 Eh
Kinetic Energy 2292.81869411 Eh
Virial Ratio 2.03820520
MP2 Energy -2384.28782137 Eh
Dispersion correction -0.092785955 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.66423 4.38440 0.72017
y 11.03788 -9.27814 1.75975
z 24.41790 -23.59840 0.81950
μ [Debye] 5.26277

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.41628728 Eh
CPCM Dielectric -0.01760118 Eh
Nuclear Repulsion 7077.45780399 Eh
MP2 Energy -2384.28782137 Eh
Dispersion correction -0.092785955 Eh

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