GENERAL INFO

Title: /3r-xphos/3r-xphos-18-t3-boh3/3r-xphos-18-t3-boh3-orcasp 3r-xphos-18-t3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3956
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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 C12 2.014140
Pd1 O2 2.018828
Pd1 O4 2.192621
Pd1 P31 2.464656
O2 H3 0.979502
O4 H5 0.983258
O4 H6 0.994809
O7 H8 1.009465
O7 B9 1.371357
B9 O10 1.387022
B9 O11 1.382295
O10 H29 0.987414
O11 H30 0.973028
C12 C14 1.432362
C12 C13 1.393403
C13 H24 1.100392
C13 C17 1.428177
C14 H22 1.102491
C14 C15 1.390355
C15 H23 1.102005
C15 C16 1.424962
C16 C21 1.426068
C16 C17 1.442657
C17 C18 1.426863
C18 H27 1.101794
C18 C19 1.387084
C19 C20 1.422077
C19 H28 1.100731
C20 H25 1.100523
C20 C21 1.387089
C21 H26 1.101438
P31 C49 1.888884
P31 C32 1.872833
P31 C66 1.869852
C32 C33 1.543853
C32 H45 1.113100
C32 C46 1.538338
C33 H43 1.110462
C33 H44 1.110742
C33 C34 1.534557
C34 C37 1.533331
C34 H36 1.114759
C34 H35 1.110426
C37 C40 1.531756
C37 H38 1.110382
C37 H39 1.112187
C40 H42 1.109841
C40 H41 1.114409
C40 C46 1.534248
C46 H48 1.108205
C46 H47 1.105627
C49 H62 1.113572
C49 C63 1.541313
C49 C50 1.537016
C50 H61 1.112314
C50 H60 1.109039
C50 C51 1.536748
C51 H53 1.113882
C51 H52 1.110463
C51 C54 1.532851
C54 H55 1.110351
C54 H56 1.113330
C54 C57 1.532647
C57 C63 1.535001
C57 H59 1.109784
C57 H58 1.113978
C63 H65 1.105387
C63 H64 1.109093
C66 C67 1.414368
C66 C75 1.422216
C67 C68 1.400974
C67 H74 1.098238
C68 C70 1.400813
C68 H69 1.100419
C70 H71 1.100385
C70 C72 1.399562
C72 H73 1.100545
C72 C75 1.413136
C75 C76 1.497722
C76 C77 1.421731
C76 C103 1.421740
C77 C78 1.526927
C77 C88 1.409358
C78 C84 1.532535
C78 C79 1.541490
C78 H83 1.108974
C79 H82 1.107733
C79 H80 1.110032
C79 H81 1.109206
C84 H85 1.108736
C84 H86 1.110257
C84 H87 1.107653
C88 H89 1.097975
C88 C90 1.404056
C90 C91 1.411600
C90 C93 1.524270
C91 H92 1.102224
C91 C103 1.410392
C93 H94 1.113714
C93 C95 1.542673
C93 C99 1.531553
C95 H97 1.108774
C95 H96 1.108699
C95 H98 1.109471
C99 H101 1.107996
C99 H102 1.108448
C99 H100 1.108765
C103 C104 1.526742
C104 C106 1.539567
C104 C110 1.537694
C104 H105 1.110308
C106 H109 1.109830
C106 H108 1.109228
C106 H107 1.107263
C110 H112 1.107975
C110 H113 1.108751
C110 H111 1.109672

Solvation input

CPCM Dielectric -0.01928052Eh

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 -2539.28706672 Eh
Nuclear Repulsion 8454.70878569 Eh
Electronic Energy -10993.99585241 Eh
One Electron Energy -20369.17390963 Eh
Two Electron Energy 9375.17805722 Eh
Potential Energy -4990.09907564 Eh
Kinetic Energy 2450.81200891 Eh
Virial Ratio 2.03610030
MP2 Energy -2543.52760458 Eh
Dispersion correction -0.107166771 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 42.68788 -41.70842 0.97946
y 68.39416 -64.49110 3.90306
z -5.31736 5.28359 -0.03377
μ [Debye] 10.22876

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2539.28706672 Eh
CPCM Dielectric -0.01928052 Eh
Nuclear Repulsion 8454.70878569 Eh
MP2 Energy -2543.52760458 Eh
Dispersion correction -0.107166771 Eh

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