GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-22-c5 3p-me4tbuxphos-22-c5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/773
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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 C10 1.988511
Pd1 O2 2.146450
Pd1 P31 2.304904
O2 B4 1.355915
H3 O27 1.031027
B4 O5 1.406191
B4 O6 1.400095
O5 H29 0.977151
O6 H30 0.973703
O7 H8 0.976670
O7 H9 0.989001
C10 C11 1.396893
C10 C12 1.426083
C11 H22 1.100886
C11 C15 1.428200
C12 C13 1.391005
C12 H20 1.097184
C13 H21 1.102612
C13 C14 1.423946
C14 C19 1.425566
C14 C15 1.442960
C15 C16 1.427533
C16 C17 1.386823
C16 H25 1.101291
C17 H26 1.100725
C17 C18 1.422299
C18 C19 1.387105
C18 H23 1.100547
C19 H24 1.101588
O27 H28 0.980685
P31 C32 1.948647
P31 C45 1.960575
P31 C58 1.916619
C32 C41 1.549058
C32 C37 1.532946
C32 C33 1.532005
C33 H35 1.110407
C33 H34 1.098125
C33 H36 1.105496
C37 H40 1.103499
C37 H39 1.106037
C37 H38 1.110678
C41 H44 1.101162
C41 H43 1.109767
C41 H42 1.110654
C45 C50 1.538791
C45 C46 1.537748
C45 C54 1.531284
C46 H48 1.110302
C46 H47 1.103709
C46 H49 1.103755
C50 H52 1.110697
C50 H53 1.104595
C50 H51 1.106344
C54 H56 1.106352
C54 H55 1.111012
C54 H57 1.100571
C58 C113 1.441176
C58 C59 1.442772
C59 C60 1.514467
C59 C98 1.427530
C60 C87 1.434103
C60 C61 1.426445
C61 C62 1.410092
C61 C77 1.529930
C62 H76 1.101661
C62 C63 1.399112
C63 C64 1.520861
C63 C74 1.404784
C64 H69 1.112216
C64 C70 1.539096
C64 C65 1.537055
C65 H66 1.109254
C65 H67 1.108344
C65 H68 1.109755
C70 H73 1.108536
C70 H71 1.109517
C70 H72 1.109977
C74 H75 1.099233
C74 C87 1.405079
C77 H86 1.105757
C77 C78 1.541632
C77 C82 1.541516
C78 H79 1.109849
C78 H81 1.109499
C78 H80 1.103079
C82 H85 1.105757
C82 H83 1.109307
C82 H84 1.108713
C87 C88 1.532349
C88 C89 1.541084
C88 H93 1.107661
C88 C94 1.537424
C89 H92 1.108859
C89 H90 1.104191
C89 H91 1.109685
C94 H95 1.109995
C94 H97 1.106752
C94 H96 1.107652
C98 C103 1.417498
C98 C99 1.515477
C99 H102 1.109160
C99 H100 1.100976
C99 H101 1.109319
C103 C104 1.510157
C103 C108 1.407760
C104 H107 1.107435
C104 H105 1.112023
C104 H106 1.103150
C108 C113 1.426680
C108 C109 1.512514
C109 H111 1.111153
C109 H110 1.102753
C109 H112 1.109514
C113 C114 1.512035
C114 H115 1.100970
C114 H117 1.107928
C114 H116 1.112220

Solvation input

CPCM Dielectric -0.01744981Eh

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 -2541.57056656 Eh
Nuclear Repulsion 8628.04358554 Eh
Electronic Energy -11169.61415210 Eh
One Electron Energy -20717.83804532 Eh
Two Electron Energy 9548.22389322 Eh
Potential Energy -4994.64405939 Eh
Kinetic Energy 2453.07349283 Eh
Virial Ratio 2.03607600
MP2 Energy -2545.86959554 Eh
Dispersion correction -0.113843162 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -224.48662 221.24408 -3.24254
y 29.66854 -30.55213 -0.88360
z -93.69776 93.27210 -0.42566
μ [Debye] 8.61066

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.57056656 Eh
CPCM Dielectric -0.01744981 Eh
Nuclear Repulsion 8628.04358554 Eh
MP2 Energy -2545.86959554 Eh
Dispersion correction -0.113843162 Eh

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