GENERAL INFO

Title: /3s-brettphos/3s-brettphos-16-t2-h2o/3s-brettphos-16-t2-h2o-orcasp 3s-brettphos-16-t2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3894
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C45H66BO7PPd
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 O7 2.018008
Pd1 C12 2.021620
Pd1 P31 2.401009
Pd1 O2 2.185552
O2 H3 0.975835
O2 B4 1.405585
B4 O5 1.349364
B4 O6 1.379397
O5 H29 1.010179
O6 H30 0.973259
O7 H8 0.979112
O9 H11 1.013835
O9 H10 0.977039
C12 C14 1.431965
C12 C13 1.394590
C13 C17 1.428663
C13 H24 1.102248
C14 H22 1.102971
C14 C15 1.389279
C15 H23 1.102444
C15 C16 1.425016
C16 C21 1.425900
C16 C17 1.443151
C17 C18 1.427024
C18 C19 1.387122
C18 H27 1.101865
C19 H28 1.100955
C19 C20 1.422050
C20 H25 1.100708
C20 C21 1.387289
C21 H26 1.101737
P31 C32 1.884327
P31 C49 1.880578
P31 C66 1.873121
C32 C46 1.542204
C32 C33 1.539539
C32 H45 1.107055
C33 H43 1.104139
C33 H44 1.116568
C33 C34 1.530728
C34 H36 1.111231
C34 C37 1.531420
C34 H35 1.110790
C37 H39 1.113300
C37 C40 1.532258
C37 H38 1.110577
C40 H41 1.113767
C40 H42 1.110449
C40 C46 1.537245
C46 H48 1.107634
C46 H47 1.113526
C49 H62 1.112344
C49 C50 1.536856
C49 C63 1.535554
C50 C51 1.535894
C50 H60 1.105015
C50 H61 1.109049
C51 H52 1.110500
C51 H53 1.113086
C51 C54 1.533783
C54 C57 1.533291
C54 H56 1.113802
C54 H55 1.110588
C57 C63 1.536579
C57 H58 1.113671
C57 H59 1.111041
C63 H65 1.106490
C63 H64 1.112804
C66 C83 1.421869
C66 C67 1.433631
C67 O78 1.358647
C67 C68 1.401043
C68 C70 1.400392
C68 H69 1.097122
C70 H71 1.097522
C70 C72 1.399768
C72 O73 1.371724
C72 C83 1.429757
O73 C74 1.412819
C74 H75 1.105797
C74 H77 1.113912
C74 H76 1.113559
O78 C79 1.418993
C79 H80 1.112895
C79 H82 1.110928
C79 H81 1.104616
C83 C84 1.506771
C84 C85 1.419898
C84 C111 1.424685
C85 C96 1.405743
C85 C86 1.525024
C86 C92 1.537466
C86 H91 1.109051
C86 C87 1.539805
C87 H89 1.109704
C87 H90 1.105779
C87 H88 1.110296
C92 H93 1.109468
C92 H94 1.108697
C92 H95 1.108971
C96 H97 1.101242
C96 C98 1.405091
C98 C99 1.403642
C98 C101 1.522371
C99 H100 1.101414
C99 C111 1.406942
C101 C107 1.537909
C101 C103 1.538458
C101 H102 1.112153
C103 H104 1.109481
C103 H106 1.110015
C103 H105 1.108207
C107 H110 1.108316
C107 H109 1.109455
C107 H108 1.109878
C111 C112 1.528683
C112 C114 1.540161
C112 C118 1.538101
C112 H113 1.108539
C114 H117 1.104812
C114 H116 1.110162
C114 H115 1.108926
C118 H121 1.109336
C118 H120 1.111256
C118 H119 1.109236

Solvation input

CPCM Dielectric -0.01910662Eh

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 -2767.72235970 Eh
Nuclear Repulsion 9508.04280464 Eh
Electronic Energy -12275.76516434 Eh
One Electron Energy -22787.32324617 Eh
Two Electron Energy 10511.55808183 Eh
Potential Energy -5446.18525016 Eh
Kinetic Energy 2678.46289045 Eh
Virial Ratio 2.03332489
MP2 Energy -2772.32874033 Eh
Dispersion correction -0.111288799 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -199.34686 196.46823 -2.87863
y 22.60579 -22.42276 0.18303
z 9.15118 -7.76706 1.38412
μ [Debye] 8.13209

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2767.7223597 Eh
CPCM Dielectric -0.01910662 Eh
Nuclear Repulsion 9508.04280464 Eh
MP2 Energy -2772.32874033 Eh
Dispersion correction -0.111288799 Eh

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