GENERAL INFO

Title: /3i-xphos/3i-xphos-06-c2-h2o 3i-xphos-06-c2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1129
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 C17 1.975866
Pd1 O2 2.152145
Pd1 P31 2.266576
Pd1 O7 2.199753
O2 H3 0.976547
O2 B4 1.551306
B4 O5 1.433314
B4 O7 1.510499
B4 O6 1.454868
O5 H29 0.971695
O6 H30 0.973172
O7 H8 0.981790
O9 H11 0.978060
O9 H10 0.987100
H12 C14 1.100406
H13 C15 1.102080
C14 C15 1.388952
C14 C17 1.431173
C15 C18 1.425508
H16 C19 1.101618
C17 C20 1.390369
C18 C19 1.425633
C18 C21 1.442696
C19 C22 1.387443
C20 C21 1.428013
C20 H24 1.097904
C21 C25 1.426776
C22 H23 1.100572
C22 C26 1.421949
C25 H27 1.101372
C25 C26 1.387072
C26 H28 1.100744
P31 C49 1.875901
P31 C32 1.885069
P31 C66 1.860733
C32 C46 1.539750
C32 C33 1.538346
C32 H45 1.109711
C33 H43 1.108024
C33 C34 1.535309
C33 H44 1.112316
C34 C37 1.533132
C34 H35 1.110094
C34 H36 1.112143
C37 H39 1.113760
C37 H38 1.110069
C37 C40 1.533733
C40 C46 1.538256
C40 H42 1.110322
C40 H41 1.113033
C46 H47 1.110685
C46 H48 1.108573
C49 C63 1.539161
C49 H62 1.113652
C49 C50 1.537369
C50 C51 1.533763
C50 H61 1.111127
C50 H60 1.108503
C51 H52 1.110350
C51 C54 1.533079
C51 H53 1.113748
C54 H55 1.110098
C54 H56 1.113110
C54 C57 1.533257
C57 C63 1.534586
C57 H58 1.113696
C57 H59 1.110094
C63 H64 1.113875
C63 H65 1.109870
C66 C67 1.417285
C66 C75 1.420940
C67 C68 1.397785
C67 H74 1.097323
C68 C70 1.401792
C68 H69 1.100299
C70 H71 1.100442
C70 C72 1.396891
C72 C75 1.418602
C72 H73 1.099982
C75 C76 1.502254
C76 C103 1.425690
C76 C77 1.423617
C77 C88 1.410757
C77 C78 1.528773
C78 C79 1.539541
C78 H83 1.108687
C78 C84 1.539130
C79 H82 1.107222
C79 H80 1.109805
C79 H81 1.109660
C84 H85 1.109353
C84 H86 1.109689
C84 H87 1.106474
C88 C90 1.402473
C88 H89 1.099125
C90 C93 1.522230
C90 C91 1.405986
C91 C103 1.403749
C91 H92 1.097427
C93 C99 1.540900
C93 C95 1.531951
C93 H94 1.112445
C95 H98 1.107359
C95 H97 1.108877
C95 H96 1.110485
C99 H102 1.108365
C99 H101 1.109588
C99 H100 1.110230
C103 C104 1.527918
C104 H105 1.112107
C104 C110 1.535118
C104 C106 1.540365
C106 H107 1.105631
C106 H109 1.109920
C106 H108 1.109636
C110 H111 1.109336
C110 H112 1.109995
C110 H113 1.108909

Solvation input

CPCM Dielectric -0.01755262Eh

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 -2539.30888491 Eh
Nuclear Repulsion 8527.99321637 Eh
Electronic Energy -11067.30210128 Eh
One Electron Energy -20516.74863773 Eh
Two Electron Energy 9449.44653645 Eh
Potential Energy -4990.17484842 Eh
Kinetic Energy 2450.86596351 Eh
Virial Ratio 2.03608640
MP2 Energy -2543.55094388 Eh
Dispersion correction -0.107888089 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 38.67367 -38.70959 -0.03592
y 41.07847 -37.82562 3.25285
z 84.40816 -83.64370 0.76446
μ [Debye] 8.49384

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2539.30888491 Eh
CPCM Dielectric -0.01755262 Eh
Nuclear Repulsion 8527.99321637 Eh
MP2 Energy -2543.55094388 Eh
Dispersion correction -0.107888089 Eh

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