GENERAL INFO

Title: /3s-brettphos/3s-brettphos-01-rxt/3s-brettphos-01-rxt-orcasp 3s-brettphos-01-rxt-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3924
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C45H64BO6PPd
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 O4 2.182109
Pd1 O2 1.999187
Pd1 O8 2.130606
Pd1 P28 2.241093
O2 H3 0.979922
O4 B7 1.549142
O4 H6 0.978809
O5 H26 0.971324
O5 B7 1.434810
B7 C9 1.612690
B7 O8 1.550649
O8 H27 0.986467
C9 C10 1.393994
C9 C11 1.430272
C10 C14 1.424994
C10 H21 1.101658
C11 H19 1.102846
C11 C12 1.387196
C12 C13 1.426201
C12 H20 1.102188
C13 C18 1.426283
C13 C14 1.443343
C14 C15 1.426795
C15 H24 1.101670
C15 C16 1.387238
C16 H25 1.100897
C16 C17 1.422330
C17 C18 1.387562
C17 H22 1.100847
C18 H23 1.101841
P28 C29 1.876423
P28 C46 1.870839
P28 C63 1.866430
C29 C30 1.539154
C29 C43 1.537554
C29 H42 1.111141
C30 C31 1.533882
C30 H40 1.107140
C30 H41 1.111658
C31 H33 1.112508
C31 H32 1.109313
C31 C34 1.532492
C34 C37 1.533249
C34 H35 1.110484
C34 H36 1.113789
C37 C43 1.537353
C37 H39 1.110750
C37 H38 1.112753
C43 H44 1.111048
C43 H45 1.108667
C46 H59 1.110076
C46 C60 1.542871
C46 C47 1.544204
C47 H58 1.109154
C47 C48 1.534732
C47 H57 1.105126
C48 H50 1.114449
C48 H49 1.110553
C48 C51 1.533052
C51 H52 1.110799
C51 H53 1.112547
C51 C54 1.533925
C54 H55 1.115057
C54 H56 1.110693
C54 C60 1.534779
C60 H61 1.110072
C60 H62 1.107313
C63 C80 1.419532
C63 C64 1.429953
C64 O75 1.363595
C64 C65 1.401725
C65 H66 1.097276
C65 C67 1.400015
C67 C69 1.400300
C67 H68 1.097457
C69 O70 1.368211
C69 C80 1.426805
O70 C71 1.414368
C71 H74 1.105498
C71 H72 1.113398
C71 H73 1.113258
O75 C76 1.412967
C76 H79 1.113056
C76 H77 1.105889
C76 H78 1.112681
C80 C81 1.503694
C81 C82 1.422123
C81 C108 1.426911
C82 C93 1.411258
C82 C83 1.528864
C83 C89 1.537981
C83 C84 1.541502
C83 H88 1.110266
C84 H85 1.109555
C84 H86 1.105044
C84 H87 1.110092
C89 H90 1.107464
C89 H91 1.109008
C89 H92 1.109352
C93 H94 1.101596
C93 C95 1.406044
C95 C98 1.522637
C95 C96 1.406188
C96 C108 1.406375
C96 H97 1.100251
C98 C104 1.537604
C98 C100 1.539284
C98 H99 1.111632
C100 H101 1.108505
C100 H102 1.109867
C100 H103 1.109444
C104 H107 1.109432
C104 H106 1.109575
C104 H105 1.110931
C108 C109 1.528231
C109 H110 1.110278
C109 C111 1.542903
C109 C115 1.534010
C111 H113 1.104571
C111 H114 1.109387
C111 H112 1.110433
C115 H116 1.107635
C115 H117 1.109285
C115 H118 1.110086

Solvation input

CPCM Dielectric -0.01823277Eh

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 -2691.45653253 Eh
Nuclear Repulsion 9417.76758713 Eh
Electronic Energy -12109.22411966 Eh
One Electron Energy -22503.37729065 Eh
Two Electron Energy 10394.15317099 Eh
Potential Energy -5293.83043691 Eh
Kinetic Energy 2602.37390438 Eh
Virial Ratio 2.03423129
MP2 Energy -2695.94390336 Eh
Dispersion correction -0.112918133 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 41.04051 -38.52382 2.51669
y -50.11602 47.78831 -2.32771
z 77.88280 -75.85090 2.03191
μ [Debye] 10.12918

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2691.45653253 Eh
CPCM Dielectric -0.01823277 Eh
Nuclear Repulsion 9417.76758713 Eh
MP2 Energy -2695.94390336 Eh
Dispersion correction -0.112918133 Eh

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