GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-18-t3-boh3 3n-tbuxphos-18-t3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/879
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 O2 2.021207
Pd1 C12 2.008391
Pd1 O4 2.189079
Pd1 P31 2.510221
O2 H3 0.979200
O4 H5 0.984279
O4 H6 0.996123
O7 B9 1.385738
O7 H8 0.985586
B9 O10 1.381954
B9 O11 1.371083
O10 H29 0.972839
O11 H30 1.006630
C12 C13 1.393033
C12 C14 1.432966
C13 C17 1.427590
C13 H24 1.100887
C14 H22 1.102775
C14 C15 1.390525
C15 C16 1.424674
C15 H23 1.101891
C16 C21 1.425822
C16 C17 1.442648
C17 C18 1.426678
C18 C19 1.387191
C18 H27 1.101771
C19 H28 1.100740
C19 C20 1.422173
C20 C21 1.387187
C20 H25 1.100506
C21 H26 1.101397
P31 C32 1.938033
P31 C45 1.932064
P31 C58 1.874470
C32 C33 1.537728
C32 C37 1.540510
C32 C41 1.536220
C33 H34 1.104848
C33 H35 1.110888
C33 H36 1.107356
C37 H39 1.110931
C37 H40 1.104793
C37 H38 1.105839
C41 H43 1.106612
C41 H42 1.111158
C41 H44 1.106017
C45 C46 1.540205
C45 C54 1.539598
C45 C50 1.538618
C46 H47 1.109209
C46 H49 1.106224
C46 H48 1.111167
C50 H53 1.105867
C50 H52 1.104536
C50 H51 1.110951
C54 H56 1.103188
C54 H57 1.107537
C54 H55 1.110382
C58 C59 1.426958
C58 C104 1.416258
C59 C60 1.502637
C59 C98 1.415439
C60 C61 1.428082
C60 C87 1.420562
C61 C77 1.529866
C61 C62 1.411617
C62 H76 1.100727
C62 C63 1.408638
C63 C64 1.520534
C63 C74 1.402062
C64 C65 1.539006
C64 C70 1.536099
C64 H69 1.111056
C65 H68 1.110271
C65 H66 1.109296
C65 H67 1.108378
C70 H71 1.110281
C70 H73 1.108503
C70 H72 1.107796
C74 H75 1.100282
C74 C87 1.407611
C77 C78 1.537752
C77 C83 1.541410
C77 H82 1.108412
C78 H81 1.108326
C78 H80 1.107115
C78 H79 1.109593
C83 H84 1.109290
C83 H86 1.106030
C83 H85 1.109790
C87 C88 1.523710
C88 H97 1.108128
C88 C89 1.541139
C88 C93 1.533361
C89 H90 1.109299
C89 H92 1.107689
C89 H91 1.109985
C93 H96 1.107654
C93 H95 1.108657
C93 H94 1.110205
C98 H99 1.100198
C98 C100 1.398386
C100 H101 1.100425
C100 C102 1.400372
C102 H103 1.100415
C102 C104 1.399737
C104 H105 1.094732

Solvation input

CPCM Dielectric -0.01978598Eh

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 -2384.90497431 Eh
Nuclear Repulsion 7533.91024523 Eh
Electronic Energy -9918.81521954 Eh
One Electron Energy -18322.27656964 Eh
Two Electron Energy 8403.46135010 Eh
Potential Energy -4681.99885943 Eh
Kinetic Energy 2297.09388512 Eh
Virial Ratio 2.03822704
MP2 Energy -2388.85988919 Eh
Dispersion correction -0.101241655 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 45.66145 -43.35448 2.30697
y 83.11844 -79.79784 3.32059
z -6.22867 6.48068 0.25201
μ [Debye] 10.29725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2384.90497431 Eh
CPCM Dielectric -0.01978598 Eh
Nuclear Repulsion 7533.91024523 Eh
MP2 Energy -2388.85988919 Eh
Dispersion correction -0.101241655 Eh

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