GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-07-ts-c2-c3 3q-adjohnphos-07-ts-c2-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/742
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H52BO5PPd
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 C17 1.974947
Pd1 O7 2.189764
Pd1 P31 2.286295
O2 H3 0.974231
O2 B4 1.475845
B4 O7 1.546206
B4 O6 1.477317
B4 O5 1.444861
O5 H29 0.972214
O6 H30 0.973414
O7 H8 0.974933
O9 H11 0.977836
O9 H10 1.022046
H12 C14 1.098725
H13 C15 1.102101
C14 C15 1.387610
C14 C17 1.430235
C15 C18 1.426069
H16 C19 1.101618
C17 C20 1.391621
C18 C21 1.442315
C18 C19 1.425127
C19 C22 1.387894
C20 C21 1.428415
C20 H24 1.099271
C21 C25 1.426447
C22 H23 1.100588
C22 C26 1.421543
C25 C26 1.387535
C25 H27 1.101887
C26 H28 1.100812
P31 C32 1.871610
P31 C53 1.956053
P31 C78 1.927639
C32 C33 1.429494
C32 C51 1.416781
C33 C34 1.419542
C33 C40 1.495858
C34 H35 1.099919
C34 C36 1.396531
C36 H37 1.100377
C36 C38 1.400261
C38 H39 1.100313
C38 C51 1.398265
C40 C41 1.412639
C40 C49 1.411403
C41 C42 1.402716
C41 H48 1.099876
C42 H47 1.099206
C42 C43 1.403074
C43 C45 1.404801
C43 H44 1.100282
C45 H46 1.100667
C45 C49 1.401379
C49 H50 1.094292
C51 H52 1.094960
C53 C72 1.550719
C53 C54 1.550316
C53 C75 1.555100
C54 H55 1.107914
C54 H56 1.107620
C54 C57 1.547124
C57 H58 1.111191
C57 C59 1.538916
C57 C69 1.537966
C59 H68 1.111323
C59 C61 1.538559
C59 H60 1.111769
C61 C72 1.542555
C61 C63 1.539242
C61 H62 1.110863
C63 H67 1.111411
C63 C64 1.538561
C63 H66 1.110875
C64 C69 1.537746
C64 C75 1.540263
C64 H65 1.110576
C69 H71 1.111314
C69 H70 1.111558
C72 H73 1.108856
C72 H74 1.107982
C75 H77 1.110766
C75 H76 1.108633
C78 C79 1.547754
C78 C97 1.547425
C78 C100 1.549892
C79 H80 1.104621
C79 H81 1.108247
C79 C82 1.541034
C82 C84 1.539139
C82 H83 1.110633
C82 C94 1.538918
C84 H85 1.110662
C84 H93 1.111165
C84 C86 1.539333
C86 C97 1.541587
C86 H87 1.110769
C86 C88 1.537814
C88 H92 1.111267
C88 C89 1.538574
C88 H91 1.111464
C89 C100 1.547833
C89 H90 1.111117
C89 C94 1.539580
C94 H96 1.111254
C94 H95 1.111856
C97 H98 1.105320
C97 H99 1.110617
C100 H101 1.105776
C100 H102 1.108527

Solvation input

CPCM Dielectric -0.01768216Eh

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 -2495.39474240 Eh
Nuclear Repulsion 8152.08175671 Eh
Electronic Energy -10647.47649912 Eh
One Electron Energy -19708.62724149 Eh
Two Electron Energy 9061.15074237 Eh
Potential Energy -4902.74426595 Eh
Kinetic Energy 2407.34952354 Eh
Virial Ratio 2.03657351
MP2 Energy -2499.50058152 Eh
Dispersion correction -0.106936042 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.85716 -5.61265 -0.75549
y 119.08539 -116.63981 2.44558
z 44.80563 -43.12677 1.67887
μ [Debye] 7.78066

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.3947424 Eh
CPCM Dielectric -0.01768216 Eh
Nuclear Repulsion 8152.08175671 Eh
MP2 Energy -2499.50058152 Eh
Dispersion correction -0.106936042 Eh

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