GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-16-t2-h2o 3p-me4tbuxphos-16-t2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/779
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 O2 2.196662
Pd1 C12 2.031025
Pd1 O7 1.988139
O2 B4 1.410701
O2 H3 0.990101
B4 O5 1.344665
B4 O6 1.383379
O5 H29 1.010061
O6 H30 0.973963
O7 H8 0.976186
O9 H10 0.979817
O9 H11 0.996794
C12 C14 1.435195
C12 C13 1.394146
C13 C17 1.428082
C13 H24 1.099303
C14 C15 1.389726
C14 H22 1.102265
C15 H23 1.102459
C15 C16 1.424197
C16 C21 1.425509
C16 C17 1.441954
C17 C18 1.427552
C18 C19 1.387262
C18 H27 1.100230
C19 H28 1.100894
C19 C20 1.421797
C20 H25 1.100616
C20 C21 1.387320
C21 H26 1.101635
P31 C58 1.905127
P31 C45 1.936306
P31 C32 1.968452
C32 C41 1.543317
C32 C33 1.536026
C32 C37 1.541774
C33 H34 1.111134
C33 H36 1.105904
C33 H35 1.106923
C37 H40 1.110755
C37 H38 1.106094
C37 H39 1.100179
C41 H44 1.110640
C41 H43 1.105621
C41 H42 1.103520
C45 C54 1.542004
C45 C46 1.541127
C45 C50 1.536151
C46 H49 1.106843
C46 H48 1.111244
C46 H47 1.108719
C50 H53 1.103886
C50 H52 1.111191
C50 H51 1.105269
C54 H57 1.107389
C54 H55 1.111128
C54 H56 1.106472
C58 C113 1.425833
C58 C59 1.433409
C59 C60 1.505988
C59 C98 1.424959
C60 C87 1.430657
C60 C61 1.429846
C61 C77 1.531295
C61 C62 1.406474
C62 H76 1.099148
C62 C63 1.405501
C63 C64 1.522028
C63 C74 1.403076
C64 C70 1.533561
C64 H69 1.112698
C64 C65 1.540644
C65 H66 1.109536
C65 H67 1.108249
C65 H68 1.110032
C70 H71 1.108686
C70 H73 1.108617
C70 H72 1.110079
C74 H75 1.097894
C74 C87 1.412339
C77 H86 1.107616
C77 C82 1.535126
C77 C78 1.539359
C78 H79 1.104219
C78 H80 1.109060
C78 H81 1.109536
C82 H84 1.110423
C82 H83 1.107521
C82 H85 1.108196
C87 C88 1.533468
C88 H93 1.107100
C88 C94 1.538019
C88 C89 1.540798
C89 H92 1.109468
C89 H90 1.104424
C89 H91 1.109946
C94 H97 1.108568
C94 H95 1.106604
C94 H96 1.109537
C98 C103 1.418513
C98 C99 1.515025
C99 H101 1.108657
C99 H102 1.101886
C99 H100 1.109870
C103 C104 1.509446
C103 C108 1.410988
C104 H106 1.103720
C104 H105 1.112067
C104 H107 1.107573
C108 C109 1.511269
C108 C113 1.421484
C109 H110 1.102830
C109 H112 1.109978
C109 H111 1.110441
C113 C114 1.501735
C114 H117 1.106832
C114 H116 1.112117
C114 H115 1.092086

Solvation input

CPCM Dielectric -0.01606493Eh

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 -2541.56567395 Eh
Nuclear Repulsion 8763.19746749 Eh
Electronic Energy -11304.76314144 Eh
One Electron Energy -20989.68609712 Eh
Two Electron Energy 9684.92295568 Eh
Potential Energy -4994.63695603 Eh
Kinetic Energy 2453.07128208 Eh
Virial Ratio 2.03607494
MP2 Energy -2545.86051502 Eh
Dispersion correction -0.115113135 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -85.99354 83.91652 -2.07702
y -99.36849 97.96400 -1.40449
z 20.84080 -20.03435 0.80645
μ [Debye] 6.69462

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.56567395 Eh
CPCM Dielectric -0.01606493 Eh
Nuclear Repulsion 8763.19746749 Eh
MP2 Energy -2545.86051502 Eh
Dispersion correction -0.115113135 Eh

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