GENERAL INFO

Title: /3r-xphos/3r-xphos-24-t5/3r-xphos-24-t5-orcasp 3r-xphos-24-t5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3944
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 O27 1.987403
Pd1 C10 2.044037
Pd1 O2 2.192140
Pd1 P31 2.414975
O2 B4 1.476365
O2 H3 0.984329
B4 O6 1.417669
B4 O5 1.406000
B4 O7 1.736413
O5 H30 0.971706
O6 H29 0.973344
O7 H9 0.980699
O7 H8 1.015520
C10 C11 1.399014
C10 C12 1.433593
C11 C15 1.429313
C11 H22 1.103234
C12 H20 1.097501
C12 C13 1.386493
C13 H21 1.102597
C13 C14 1.426701
C14 C19 1.425104
C14 C15 1.442695
C15 C16 1.426232
C16 C17 1.387575
C16 H25 1.101592
C17 C18 1.421415
C17 H26 1.100800
C18 C19 1.387915
C18 H23 1.100708
C19 H24 1.101652
O27 H28 0.977378
P31 C32 1.879008
P31 C66 1.858898
P31 C49 1.887097
C32 H45 1.115569
C32 C46 1.545995
C32 C33 1.544997
C33 H43 1.107125
C33 C34 1.535190
C33 H44 1.110777
C34 H36 1.114607
C34 C37 1.532053
C34 H35 1.110565
C37 C40 1.532549
C37 H38 1.110682
C37 H39 1.112249
C40 C46 1.534050
C40 H42 1.110552
C40 H41 1.114942
C46 H47 1.110927
C46 H48 1.107718
C49 C63 1.536487
C49 C50 1.538713
C49 H62 1.112530
C50 H61 1.110377
C50 H60 1.110079
C50 C51 1.536803
C51 C54 1.533224
C51 H53 1.114745
C51 H52 1.110259
C54 H55 1.110014
C54 C57 1.532388
C54 H56 1.113226
C57 H59 1.110264
C57 H58 1.113488
C57 C63 1.537225
C63 H64 1.113455
C63 H65 1.107623
C66 C67 1.415481
C66 C75 1.418757
C67 C68 1.399594
C67 H74 1.098869
C68 H69 1.100440
C68 C70 1.402072
C70 C72 1.399024
C70 H71 1.100476
C72 H73 1.100411
C72 C75 1.415228
C75 C76 1.499925
C76 C77 1.420506
C76 C103 1.425922
C77 C78 1.528237
C77 C88 1.412394
C78 H83 1.110277
C78 C79 1.540069
C78 C84 1.537578
C79 H81 1.109852
C79 H80 1.107024
C79 H82 1.109543
C84 H85 1.109328
C84 H87 1.107500
C84 H86 1.109471
C88 C90 1.405843
C88 H89 1.099289
C90 C91 1.406580
C90 C93 1.523182
C91 C103 1.404752
C91 H92 1.099971
C93 C99 1.541047
C93 H94 1.113378
C93 C95 1.532802
C95 H97 1.108769
C95 H98 1.107963
C95 H96 1.110425
C99 H101 1.110018
C99 H100 1.108339
C99 H102 1.109563
C103 C104 1.527499
C104 C106 1.541045
C104 H105 1.110589
C104 C110 1.534365
C106 H108 1.109319
C106 H109 1.110071
C106 H107 1.106217
C110 H111 1.110047
C110 H112 1.106225
C110 H113 1.107878

Solvation input

CPCM Dielectric -0.01615151Eh

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 -2539.26018018 Eh
Nuclear Repulsion 8481.34668247 Eh
Electronic Energy -11020.60686265 Eh
One Electron Energy -20423.98633450 Eh
Two Electron Energy 9403.37947185 Eh
Potential Energy -4989.99886553 Eh
Kinetic Energy 2450.73868535 Eh
Virial Ratio 2.03612033
MP2 Energy -2543.50140765 Eh
Dispersion correction -0.106876512 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 67.75761 -65.91295 1.84466
y 50.73680 -49.94918 0.78762
z -23.28777 23.60308 0.31531
μ [Debye] 5.16086

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2539.26018018 Eh
CPCM Dielectric -0.01615151 Eh
Nuclear Repulsion 8481.34668247 Eh
MP2 Energy -2543.50140765 Eh
Dispersion correction -0.106876512 Eh

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