GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-11-c4 3p-me4tbuxphos-11-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/784
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H63O2PPd
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 1.992904
Pd1 O4 2.040136
Pd1 P24 2.393189
O2 H3 0.986747
O4 H5 0.978896
H6 C7 1.098845
C7 C9 1.430528
C7 C8 1.406077
C8 H19 1.101048
C8 C12 1.438312
C9 C10 1.380290
C9 H17 1.100605
C10 C11 1.433809
C10 H18 1.101514
C11 C12 1.440566
C11 C16 1.422508
C12 C13 1.421446
C13 C14 1.390194
C13 H22 1.100657
C14 H23 1.100493
C14 C15 1.417952
C15 H20 1.100510
C15 C16 1.389928
C16 H21 1.101318
P24 C51 1.900214
P24 C25 1.960904
P24 C38 1.976411
C25 C26 1.536863
C25 C34 1.543790
C25 C30 1.535716
C26 H27 1.110617
C26 H28 1.104889
C26 H29 1.101542
C30 H32 1.101215
C30 H31 1.110965
C30 H33 1.101171
C34 H37 1.106584
C34 H36 1.110443
C34 H35 1.106950
C38 C47 1.531139
C38 C43 1.539994
C38 C39 1.537188
C39 H42 1.111065
C39 H41 1.103482
C39 H40 1.104715
C43 H45 1.111009
C43 H44 1.106226
C43 H46 1.102436
C47 H49 1.103872
C47 H50 1.111356
C47 H48 1.104779
C51 C52 1.425171
C51 C106 1.431606
C52 C91 1.427979
C52 C53 1.502571
C53 C80 1.427888
C53 C54 1.422550
C54 C55 1.407809
C54 C70 1.529985
C55 H69 1.100561
C55 C56 1.402912
C56 C57 1.521811
C56 C67 1.405426
C57 H62 1.112307
C57 C63 1.539031
C57 C58 1.537042
C58 H60 1.109728
C58 H59 1.108375
C58 H61 1.109426
C63 H65 1.109701
C63 H66 1.109922
C63 H64 1.108559
C67 C80 1.407039
C67 H68 1.099808
C70 H79 1.109827
C70 C71 1.539723
C70 C75 1.536824
C71 H73 1.109695
C71 H74 1.109497
C71 H72 1.104327
C75 H77 1.108785
C75 H78 1.107378
C75 H76 1.109435
C80 C81 1.532530
C81 H86 1.112593
C81 C82 1.541408
C81 C87 1.537908
C82 H84 1.109268
C82 H83 1.110543
C82 H85 1.104038
C87 H88 1.108589
C87 H89 1.107405
C87 H90 1.110775
C91 C92 1.516158
C91 C96 1.415276
C92 H95 1.101685
C92 H94 1.109706
C92 H93 1.109271
C96 C97 1.510216
C96 C101 1.411490
C97 H99 1.103074
C97 H98 1.111642
C97 H100 1.108502
C101 C102 1.512155
C101 C106 1.421122
C102 H104 1.102859
C102 H103 1.108400
C102 H105 1.111449
C106 C107 1.512375
C107 H109 1.102623
C107 H110 1.110032
C107 H108 1.109579

Solvation input

CPCM Dielectric -0.01798546Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2289.61692366 Eh
Nuclear Repulsion 7466.29247654 Eh
Electronic Energy -9755.90940020 Eh
One Electron Energy -18051.84074475 Eh
Two Electron Energy 8295.93134455 Eh
Potential Energy -4491.40307122 Eh
Kinetic Energy 2201.78614757 Eh
Virial Ratio 2.03989069
MP2 Energy -2293.53409387 Eh
Dispersion correction -0.105669656 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 155.92157 -156.92897 -1.00740
y 52.98723 -53.37095 -0.38372
z -153.78606 150.93689 -2.84916
μ [Debye] 7.74303

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2289.61692366 Eh
CPCM Dielectric -0.01798546 Eh
Nuclear Repulsion 7466.29247654 Eh
MP2 Energy -2293.53409387 Eh
Dispersion correction -0.105669656 Eh

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