GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-06-c2-h2o 3o-tbubrettphos-06-c2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/836
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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 2.176393
Pd1 C17 1.977564
Pd1 O7 2.221019
Pd1 P31 2.280082
O2 H3 0.976092
O2 B4 1.551029
B4 O7 1.509722
B4 O5 1.431981
B4 O6 1.463252
O5 H29 0.972186
O6 H30 0.972788
O7 H8 0.993396
O9 H10 0.998942
O9 H11 0.980400
H12 C14 1.102396
H13 C15 1.102052
C14 C15 1.387617
C14 C17 1.434773
C15 C18 1.425511
H16 C19 1.101595
C17 C20 1.390704
C18 C19 1.425146
C18 C21 1.442255
C19 C22 1.388115
C20 H24 1.098139
C20 C21 1.427862
C21 C25 1.426387
C22 C26 1.421627
C22 H23 1.100561
C25 C26 1.387907
C25 H27 1.101676
C26 H28 1.100869
P31 C45 1.954549
P31 C32 1.937150
P31 C58 1.904185
C32 C33 1.547367
C32 C37 1.532189
C32 C41 1.533398
C33 H34 1.101926
C33 H36 1.110458
C33 H35 1.109306
C37 H39 1.110478
C37 H38 1.103850
C37 H40 1.098576
C41 H44 1.106062
C41 H42 1.104031
C41 H43 1.110713
C45 C46 1.539941
C45 C50 1.539946
C45 C54 1.533036
C46 H47 1.110535
C46 H48 1.104660
C46 H49 1.102906
C50 H51 1.110566
C50 H52 1.104905
C50 H53 1.107194
C54 H57 1.106792
C54 H56 1.110986
C54 H55 1.101867
C58 C59 1.442387
C58 C75 1.430844
C59 O70 1.360307
C59 C60 1.400997
C60 H61 1.096714
C60 C62 1.395481
C62 C64 1.397806
C62 H63 1.097266
C64 C75 1.433167
C64 O65 1.369020
O65 C66 1.413066
C66 H67 1.105658
C66 H68 1.113614
C66 H69 1.113486
O70 C71 1.418453
C71 H73 1.105609
C71 H74 1.112498
C71 H72 1.112456
C75 C76 1.509427
C76 C103 1.422013
C76 C77 1.430647
C77 C78 1.531597
C77 C88 1.404763
C78 C84 1.536843
C78 H83 1.109468
C78 C79 1.541768
C79 H80 1.103709
C79 H82 1.108606
C79 H81 1.110158
C84 H85 1.106884
C84 H86 1.109852
C84 H87 1.106777
C88 C90 1.405043
C88 H89 1.099550
C90 C93 1.521289
C90 C91 1.400374
C91 C103 1.408656
C91 H92 1.101624
C93 C95 1.539120
C93 C99 1.536979
C93 H94 1.112267
C95 H98 1.109647
C95 H97 1.109962
C95 H96 1.108547
C99 H100 1.108326
C99 H101 1.109725
C99 H102 1.109362
C103 C104 1.527224
C104 H105 1.107041
C104 C106 1.541542
C104 C110 1.538790
C106 H107 1.109783
C106 H109 1.104080
C106 H108 1.110038
C110 H111 1.109411
C110 H112 1.106546
C110 H113 1.108846

Solvation input

CPCM Dielectric -0.01924849Eh

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 -2613.35174444 Eh
Nuclear Repulsion 8680.10161721 Eh
Electronic Energy -11293.45336165 Eh
One Electron Energy -20926.26125788 Eh
Two Electron Energy 9632.80789623 Eh
Potential Energy -5138.14504682 Eh
Kinetic Energy 2524.79330238 Eh
Virial Ratio 2.03507552
MP2 Energy -2617.68324259 Eh
Dispersion correction -0.108251140 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -237.32374 234.57846 -2.74528
y -24.78090 24.82504 0.04415
z 7.45014 -6.60889 0.84125
μ [Debye] 7.29909

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2613.35174444 Eh
CPCM Dielectric -0.01924849 Eh
Nuclear Repulsion 8680.10161721 Eh
MP2 Energy -2617.68324259 Eh
Dispersion correction -0.108251140 Eh

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